Publikation
General and Inorganic Chemistry
2010 bis 2017

Institut für Allgemeine, Anorganische und Theoretische Chemie

Publikationen 2017

(Mit-)Herausgeberschaft von Periodika / Buchreihen

Herausgeberschaft von Periodikum / Buchreihe
  • Huppertz, Hubert: Member International Advisory Board - Zeitschrift für anorganische und allgemeine Chemie, 01.01.2017 lfd.

  • Huppertz, Hubert: Editor in Chief - Zeitschrift für Kristallographie - New Crystal Structures, 01.04.2016 lfd.

  • HUPPERTZ, Hubert: Mitglied des Advisory Board - Zeitschrift für Naturforschung B, 30.12.2013 lfd.

  • HUPPERTZ, Hubert: Editor und Gutachter - Zeitschrift für Kristallographie, 01.01.2012 lfd. (Weblink)

  • HUPPERTZ, Hubert: Mitglied des Editorial Boards - Reviews in Inorganic Chemistry, 01.01.2011 lfd.

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Benndorf, Christopher; Heletta, Lukas; Heymann, Gunter; Huppertz, Hubert; Eckert, Hellmut; Pöttgen, Rainer (2017): NbOsSi and TaOsSi – Two new superconducting ternary osmium silicides.
    In: Solid State Sciences 68, S. 32 - 38. (DOI)

  • Bräuchle, Sebastian; Huppertz, Hubert (2017): Synthesis and structural characterization of Li3K3Y7(BO3)9.
    In: Journal Of Solid State Chemistry 253, S. 242 - 248. (DOI)

  • Bräuchle, Sebastian; Huppertz, Hubert (2017): Synthesis and structural characterization of Li3Y(BO3)2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 72/2, S. 153 - 158. (DOI)

  • Haslinger, Simone; Laus, Gerhard; Oberparleitner, Stefan; Wurst, Klaus; Kahlenberg, Volker; Nerdinger, Sven; Schreiner, Erwin; Schottenberger, Herwig (2017): Synthesis and crystal structures of dicobalt hexacarbonyl complexes of dicationic alkyne-bridged imidazolium and triazolium derivatives.
    In: HETEROCYCLES 95/2, S. 1148 - 1158. (DOI)

  • Heymann, Gunter; Heying, Birgit; Rodewald, Ute Ch.; Janka, Oliver (2017): The high-pressure phase of CePtAl.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 72/1, S. 77 - 82. (DOI)

  • Murauer, A.; Bakry, R.; Schottenberger, H.; Huck, C.W.; Ganzera, M. (2017): An innovative monolithic zwitterionic stationary phase for the separation of phenolic acids in coffee bean extracts by capillary electrochromatography.
    In: Analytica Chimica Acta 963, S. 136 - 142. (DOI) (Weblink)

  • Ortner, Teresa S.; Schildhammer, Daniel; Tribus, Martina; Joachim, Bastian; Huppertz, Hubert (2017): Synthesis and characterization of the alkali borate-nitrates Na3-xKx[B6O10]NO3 (x = 0.5, 0.6, 0.7).
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 72/3, S. 215 - 223. (DOI)

  • Reitsamer, Christian; Hackl, Inge; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul (2017): Gold(I) and Gold(III) complexes of the [CH(dppm)2]+ and C(dppm)2 PCP pincer ligand systems.
    In: JOURNAL OF ORGANOMETALLIC CHEMISTRY 830, S. 150 - 154. (DOI)

  • Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas L.; Wurst, Klaus; Vitzthum, Daniela; Seibald, Markus; Schottenberger, Herwig; Huppertz, Hubert (2017): Structural Redetermination and Photoluminescence Properties of the Niobium Oxyphosphate (NbO)2P4O13.
    In: INORGANIC CHEMISTRY 56/5, S. 2736 - 2741. (DOI)

  • Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas; Partl, Gabriel; Götsch, Thomas; Penner, Simon; Schaur, Andreas; Saxer, Andreas; Schottenberger, Herwig; Huppertz, Hubert (2017): Cubic Bixbyite-Structured Phases of Yb6MoO12 and Y6MoO12 Prepared by the Solution Combustion Method at Low Temperatures.
    In: European Journal Of Inorganic Chemistry 2017/15, S. 2265 - 2269. (DOI)

  • Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas; Schottenberger, Herwig; Huppertz, Hubert (2017): Synthesis and optical properties of new highly NIR reflective inorganic pigments RE6Mo2O15 (RE = Tb, Dy, Ho, Er).
    In: Dyes And Pigments 140, S. 22 - 28. (DOI)

  • Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas; Weinberger, Nikolaus; Schottenberger, Herwig; Huppertz, Hubert (2017): Synthesis and characterization of a new high NIR reflective ytterbium molybdenum oxide and related doped pigments.
    In: Dyes And Pigments 138, S. 90 - 99. (DOI)

  • Schmitt, Martin K.; Janka, Oliver; Niehaus, Oliver; Dresselhaus, Thomas; Pöttgen, Rainer; Pielnhofer, Florian; Weihrich, Richard; Krzhizhanovaskaya, Maria; Filatov, Stanislav; Bubnova, Rimma; Bayarjargal, Lkhamsuren; Winkler, Björn; Glaum, Robert; Huppertz, Hubert (2017): Synthesis and Characterization of the High-Pressure Nickel Borate γ-NiB4O7.
    In: INORGANIC CHEMISTRY 56/7, S. 4217 - 4228. (DOI)

  • Schmitt, Martin K.; Janka, Oliver; Pöttgen, Rainer; Benndorf, Christopher; de Oliviera Jr., Marcos; Eckert, Hellmut; Pielnhofer, Florian; Tragl, Amadeus-Samuel; Weihrich, Richard; Joachim, Bastian; Johrendt, Dirk; Huppertz, Hubert (2017): Mo2B4O9–Connecting Borate and Metal-Cluster Chemistry.
    In: Angewandte Chemie International Edition 56/23, S. 6449 - 6453. (DOI)

  • Selb, Elisabeth; Tribus, Martina; Heymann, Gunter (2017): Verbeekite, the Long-Unknown Crystal Structure of Monoclinic PdSe2.
    In: INORGANIC CHEMISTRY 56/10, S. 5885 - 5891. (DOI) (Weblink)

  • Strabler, C.M.; Sinn, .; Pehn, R.; Pann, J.; Dutzler, J.; Viertl, W.; Prock, J.; Ehrmann, K.; Weninger, A.; Kopacka, H.; De Cola, L.; Brüggeller, P. (2017): Stabilisation effects of phosphane ligands in the homogeneous approach of sunlight induced hydrogen production.
    In: Faraday Discussions 198, S. 211 - 233. (DOI)

  • Vitzthum, Daniela; Schauperl, Michael; Liedl, Klaus R.; Huppertz, Hubert (2017): High-pressure synthesis and crystal structure of In3B5O12.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 72/1, S. 69 - 76. (DOI)

  • Wilhelm, Dominik; Baumann, Dominik; Seibald, Markus; Wurst, Klaus; Heymann, Gunter; Huppertz, Hubert (2017): Narrow-Band Red Emission in the Nitridolithoaluminate Sr4[LiAl11N14]:Eu2+.
    In: Chemistry Of Materials 29/3, S. 1204 - 1209. (DOI)

Zeitschriftenbeitrag (anderer)
  • Bentivoglio, Gino; Laus, Gerhard; Kahlenberg, Volker; Röder, Thomas; Schottenberger, Herwig (2017): 1-Allyl-2-methylpyridinium chloride.
    In: IUCrData 2/Part 4, Nr. x170598. (DOI)

  • Partl, Gabriel; Laus, Gerhard; Kahlenberg, Volker; Huppertz, Hubert; Schottenberger, Herwig (2017): 3,3'-(Hexane-1,6-diyl)bis(1-vinyl-4-imidazoline-2-thione).
    In: IUCrData 2/Part 4, Nr. x170599. (DOI)

  • Partl, Gabriel; Laus, Gerhard; Wurst, Klaus; Kopacka, Holger; Müller, Thomas; Huppertz, Hubert; Schottenberger, Herwig (2017): 2,5-Bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-trideca­fluoro­oct­yl)sulfan­yl]-1,3,4-thia­diazole.
    In: IUCrData 2/Part 2, Nr. x170110. (DOI)

  • Wang, Mei; Artero, Vincent; Hammarström, Leif; Martinez, Jose; Karlsson, Joshua; Gust, Devens; Summers, Peter; Machan, Charles; Brueggeller, Peter; Windle, Christopher D.; Kageshima, Yosuke; Cogdell, Richard; Tolod, Kristine Rodulfo; Kibler, Alexander; Apaydin, Dogukan Hazar; Fujita, Etsuko; Ehrmaier, Johannes; Shima, Seigo; Gibson, Elizabeth; Karadas, Ferdi; Harriman, Anthony; Inoue, Haruo; Kudo, Akihiko; Takayama, Tomoaki; Wasielewski, Michael; Cassiola, Flavia; Yagi, Masayuki; Ishida, Hitoshi; Franco, Federico; Kang, Sang Ook; Nocera, Daniel; Li, Can; Di Fonzo, Fabio; Park, Hyunwoong; Sun, Licheng; Setoyama, Tohru; Kang, Young Soo; Ishitani, Osamu; Shen, Jian-ren; Son, Ho-Jin; Masaoka, Shigeyuki (2017): Molecular catalysts for artificial photosynthesis: general discussion.
    In: Faraday Discussions 198, S. 353 - 395. (DOI)

Zeitschriftenbeitrag (Editorial)
  • Huppertz, Huber; Reiss, Guido J. (2017): Twenty years of crystal structure publication and the road ahead.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 232/1, S. 1 - 2. (DOI)

Sammelbandaufsatz (Originalarbeit)
  • Huppertz, Hubert; Heymann, Gunter; Schwarz, Ulrich; Schwarz, Marcus. R. (in press): High-Pressure Methods in Solid-State Chemistry.
    In: Dronskowski, Richard; Kikkawa, Shinichi; Stein, Andreas: Handbook of Solid State Chemistry. Weinheim: Wiley-VCH, ISBN 978-3-527-32587-0, Bd. 2. (Weblink)

Beitrag in Proceedingsband (Abstract)
  • MURAUER, A.; BAKRY, R.; SCHOTTENBERGER, H.; HUCK, C.; GANZERA, M. (2017): Development and Application of an Imidazoline Based Monolithic Stationary Phase for Capillary Electrochromatography.
    In: Stuppner, H.; Borchard, G.; Brenneisen, R.; Griesser, U.; Gstrein, E.: Book of Abstracts - Pharma2030 - Current and Future Challenges. A Joint Meeting of the Austrian Pharmaceutical Society (ÖPhG) and the Swiss Academy of Pharmaceutical Sciences (SAPhS), April 20-22, 2017. Innsbruck: Eigenverlag - Universität Innsbruck, S. 22.

Patente

Patent
  • Schreiner, Erwin; Nerdinger, Sven; Laus, Gerhard: Asymmetric Bisamidation of Malonic Ester Derivatives. World Intellectual Property Organization, WO 2017/029362 (2017).

Publikationen 2016

(Mit-)Herausgeberschaft von Periodika / Buchreihen

Herausgeberschaft von Periodikum / Buchreihe
  • Huppertz, Hubert: Editor in Chief - Zeitschrift für Kristallographie - New Crystal Structures, 01.04.2016 lfd.

  • HUPPERTZ, Hubert: Mitglied des Advisory Board - Zeitschrift für Naturforschung B, 30.12.2013 lfd.

  • HUPPERTZ, Hubert: Editor und Gutachter - Zeitschrift für Kristallographie, 01.01.2012 lfd. (Weblink)

  • HUPPERTZ, Hubert: Mitglied des Editorial Boards - Reviews in Inorganic Chemistry, 01.01.2011 lfd.

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Badetti, Elena; Wurst, Klaus; Licini, Giulia; Zonta, Christiano (2016): Multimetallic Architectures from the Self-assembly of Amino Acids and Tris(2-pyridylmethyl)amine Zinc(II) Complexes: Circular Dichroism Enhancement by Chromophores Organization.
    In: Chemistry - A European Journal 22/19, S. 6515 - 6518. (DOI)

  • Banala, S.; Wurst, K.; Kräutler, B. (2016): Panchromatic π-Extended Porphyrins from Conjugation with Quinones.
    In: Chempluschem 81/5, S. 477 - 488. (DOI)

  • Berardozzi, Roberto; Badetti, Elena; Carmo dos Santos, Nadia Alessandra; Wurst, Klaus; Licini, Giulia; Pescitelli, Gennaro; Zonta, Chrisziano; Di Bari, Lorenzo (2016): Co(II)-induced giant vibrational CD provides a new design of methods for rapid and sensitive chirality recognition.
    In: Chemical Communications 52/54, S. 8428 - 8431. (DOI)

  • Bräuchle, Sebastian; Hejny, Clivia; Huppertz, Hubert (2016): Synthesis and structural characterization of BaSr2Ge3O9.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/12, S. 1225 - 1232. (DOI)

  • Bräuchle, Sebastian; Wurst, Klaus; Huppertz, Hubert (2016): Synthesis and structural characterization of Ca12Ge17B8O58.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/11, S. 1141 - 1146. (DOI)

  • Bruns, Jörn; van Gerven, David; Klüner, Thorsten; Wickleder, Mathias S. (2016): Palladium(IV) in an Oxoanionic Environment: The XeF2 Assisted Synthesis of [Pd(S2O7)3]2-.
    In: Angewandte Chemie International Edition 55/28, S. 8121 - 8124. (DOI)

  • Elser, Iris; Frey, Wolfgang; Wurst, Klaus; Buchmeiser, Michael R. (2016): Molybdenum Imido Alkylidene Complexes Containing N- and C-Chelating N-Heterocyclic Carbenes.
    In: Organometallics 35/24, S. 4106 - 4111. (DOI)

  • Gelbrich, Thomas; Braun, Doris E.; Oberparleiter, Stefan; Schottenberger, Herwig; Griesser, Ulrich J. (2016): The Hydrogen Bonded Structures of Two 5-Bromobarbituric Acids and Analysis of Unequal C5-x and C5-X' Bond lengths (X = X' = F, Cl, Br or Me) in 5,5-Disubstituted Barbituric Acids.
    In: Crystals 6/4, No. 47. (DOI)

  • Glätzle, Matthias; Hoerder, Gregor J.; Huppertz, Hubert (2016): RE2B8O15 (RE = La, Pr, Nd) – syntheses of three new rare earth borates isotypic to Ce2B8O15.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/5, S. 535 - 542. (DOI)

  • Glätzle, Matthias; Huppertz, Hubert (2016): RE4B4O11F2 (RE = Sm, Tb, Ho, Er): four new rare earth fluoride borates isotypic to Gd4B4O11F2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/11, S. 1105 - 1113. (DOI) (Weblink)

  • Glätzle, Matthias; Schauperl, Michael; Hejny, Clivia; Tribus, Martina; Liedl, Klaus R.; Huppertz, Hubert (2016): Orthorhombic HP-REOF (RE = Pr, Nd, Sm – Gd) – High-Pressure Syntheses and Single-Crystal Structures (RE = Nd, Sm, Eu).
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/20, S. 1134 - 1142. (DOI)

  • Haslinger, Simone; Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Bechtold, Thomas; Vergeiner, Stefan; Schottenberger, Herwig (2016): 2-Azidoimidazolium Ions Captured by N-Heterocyclic Carbenes: Azole-Substituted Triazatrimethine Cyanines.
    In: Crystals 6/4, No. 40. (DOI)

  • Heymann, Gunter; Heying, Birgit; Rodewald, Ute Ch.; Janka, Oliver; Huppertz, Hubert; Pöttgen, Rainer (2016): High-pressure high-temperature crystal growth of equiatomic rare earth stannides RENiSn and REPdSn.
    In: Journal Of Solid State Chemistry 236, S. 138 - 146. (DOI)

  • Heymann, Gunter; Niehaus, Oliver; Krüger, Hannes; Selter, Philipp; Brunklaus, Gunther; Pöttgen, Rainer (2016): High-pressure/high-temperature synthesis and characterization of the first palladium or platinum containing lithium transition-metal sulfides Li2M3S4 (M=Pd, Pt).
    In: Journal Of Solid State Chemistry 242/Part 2, S. 87 - 95. (DOI)

  • Heymann, Gunter; Selb, Elisabeth (2016): Li2Pt3Se4: a new lithium platinum selenide with jaguéite-type crystal structure by multianvil high-pressure/high-temperature synthesis.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/11, S. 1095 - 1104. (DOI) (Weblink)

  • Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig (2016): 5-Azido-4-dimethylamino-1-methyl-1,2,4-triazolium Hexafluoridophosphate and Derivatives.
    In: Crystals 6/2, No. 20. (DOI) (Weblink)

  • Laus, Gerhard; Schreiner, Erwin; Nerdinger, Sven; Kahlenberg, Volker; Wurst, Klaus; Vergeiner, Stefan; Schottenberger, Herwig (2016): Crystal structures of intermediates in a new synthesis of antitumor drug cabozantinib.
    In: HETEROCYCLES 93/1, S. 323 - 332. (DOI) (Weblink)

  • Laus, Gerhard; Wurst, Klaus; Kahlenberg, Volker; Schottenberger, Herwig (2016): Crystal Structures of Two 1,4-Diamino-1,2,4-triazolium Salts.
    In: Crystals 6/1, No. 13. (DOI) (Weblink)

  • Li, C.; Wurst, K.; Feng, Y.; Kräutler, B. (2016): Synthesis, spectroscopic and crystallographic analysis of the Zn-complex of a di(β,β′-sulfoleno)pyrrin: model for Zn-complexes of bilirubin and of phylloxanthobilins.
    In: Monatshefte für Chemie - Chemical Monthly 147, S. 1031 - 1036. (DOI)

  • Li, Ch.; Wurst, K.; Jockusch, St.; Gruber, K.; Podewitz, M.; Liedl, K. R.; Kräutler, B. (2016): Chlorophyll-Derived Yellow Phyllobilins of Higher Plants are Medium-Responsive, Chiral Photoswitches.
    In: Angewandte Chemie International Edition 55/51, S. 15760 - 15765. (DOI) (Weblink)

  • LLOVERAS, Vega; BADETTI, Elena; WURST, Klaus; CHECHIK, Victor; VECIANA, Jaume; VIDAL-GANCEDO, Jose (2016): Magnetic and Electrochemical Properties of a TEMPO-Substituted Disulfide Diradical in Solution, in the Crystal, and on a Surface.
    In: Chemistry - A European Journal 22/5, S. 1805 - 1815. (DOI) (Weblink)

  • Metzger, Sebastian J.; Ledderboge, Florian; Heymann, Gunter; Huppertz, Hubert; Schleid, Thomas (2016): High-pressure investigations of lanthanoid oxoarsenates: I. Single crystals of scheelite-type Ln[AsO4] phases with Ln = La–Nd from monazite-type precursors.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/5, S. 439 - 445. (DOI)

  • Niehaus, Oliver; Heymann, Gunter; Huppertz, Hubert; Rodewald, Ute Ch.; Chevalier, Bernard; Matar, Samir F.; Hoffmann, Rolf-Dieter; Pöttgen, Rainer (2016): A ZrNiAl related high-pressure modification of CeRuSn.
    In: Dalton Transactions 45/36, S. 14216 - 14229. (DOI)

  • Niehaus, Oliver; Heymann, Gunter; Huppertz, Hubert; Rodewald, Ute Ch.; Heying, Birgit; Pöttgen, Rainer (2016): High-pressure high-temperature decomposition of CeCoGa to the Laves phases CeCo0.58Ga1.42, CeCo0.72Ga1.28, and CeCo2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/10, S. 1071 - 1075. (DOI)

  • ORTNER, Teresa S.; WURST, Klaus; HEJNY, Clivia; HUPPERTZ, Hubert (2016): Hydrothermal synthesis and characterization of the lutetium borate-nitrate Lu2B2O5(NO3)2 • 2H2O.
    In: Journal Of Solid State Chemistry 233, S. 329 - 334. (DOI)

  • Ortner, Teresa S.; Wurst, Klaus; Joachim, Bastian; Huppertz, Hubert (2016): Syntheses, Structure Elucidation, and Characterization of the Borate-Nitrates RE[B5O8(OH)(H2O)x]NO3·2H2O [RE = Nd (x = 0.85), Sm (x = 0)].
    In: European Journal Of Inorganic Chemistry 2016/22, S. 3659 - 3665. (DOI)

  • Ortner, Teresa S.; Wurst, Klaus; Seibald, Markus; Joachim, Bastian; Huppertz, Hubert (2016): Synthesis, Single-Crystal Structure Determination, and Vibrational Spectroscopy of the Europium Borate Eu[B6O8(OH)5]·H3BO3.
    In: European Journal Of Inorganic Chemistry 2016/20, S. 3292 - 3298. (DOI) (Weblink)

  • Penner, S.; Zhuo, C.; Thalinger, R.; Grünbacher, M.; Hejny, C.; Vanicek, S.; Noisternig, M. (2016): Physico-chemical properties of unusual Ga2O3 polymorphs.
    In: Monatshefte für Chemie - Chemical Monthly 147/2, S. 289 - 300. (DOI) (Weblink)

  • PETSCHNIG, Lucas L.; FUHRMANN, Gerda; SCHILDHAMMER, Daniel; TRIBUS, Martina; SCHOTTENBERGER, Herwig; HUPPERTZ, Hubert (2016): Solution combustion synthesis of CeFeO3 under ambient atmosphere.
    In: CERAMICS INTERNATIONAL 42/3, S. 4262 - 4267. (DOI) (Weblink)

  • Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas; Kogler, Michaela; Penner, Simon; Weinberger, Nikolaus; Schottenberger, Herwig; Huppertz, Hubert (2016): Ion conductivity in cubically-stabilized fluorite-like structured Er5CeMoO12.5 and Yb5MMoO12.5 (M = Ce, Zr) solid solutions.
    In: Solid State Sciences 62, S. 22 - 28. (DOI)

  • Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas; Penner, Simon; Kogler, Michaela; Goetsch, Thomas; Schaur, Andreas; Weinberger, Nikolaus; Saxer, Andreas; Schottenberger, Herwig; Huppertz, Hubert (2016): Synthetic Access to Cubic Rare Earth Molybdenum Oxides RE6MoO12-d (RE = Tm-Lu) Representing a New Class of Ion Conductors.
    In: Chemistry Of Materials 28/20, S. 7487 - 7495. (DOI) (Weblink)

  • SCHILDHAMMER, Daniel; PETSCHNIG, Lucas L.; FUHRMANN, Gerda; HEYMANN, Gunter; TRIBUS, Martina; SCHOTTENBERGER, Herwig; HUPPERTZ, Hubert (2016): Synthesis and characterization of the novel rare earth orthophosphates Y0.5Er0.5PO4 and Y0.5Yb0.5PO4.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/1, S. 65 - 70. (DOI) (Weblink)

  • Schönegger, Sandra; Ortner, Teresa S.; Wurst, Klaus; Heymann, Gunter; Huppertz, Hubert (2016): Synthesis and characterization of the lead borate Pb6B12O21(OH)6.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71/8, S. 925 - 933. (DOI) (Weblink)

  • Schönegger, Sandra; Wurst, Klaus; Heymann, Gunter; Huppertz, Hubert (2016): Hydrothermal synthesis of a new lead(II) borate (Pb4O)Pb2B6O14-II.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 71b/12, S. 1233 - 1243. (DOI)

  • VAN DER MEIJDEN, Maarten W.; GELENS, Edith; QUIRAS, Natalia Murillo; FUHR, Javier D.; GAYONE, J. Esteban; ASCOLANI, Hugo; WURST, Klaus; LINGENFELDER, Magalí; KELLOGG, Richard M. (2016): Synthesis, Properties, and Two-Dimensional Adsorption Characteristics of 5-Amino[6]hexahelicene.
    In: Chemistry - A European Journal 22/4, S. 1484 - 1492. (DOI)

  • Vanicek, Stefan; Kopacka, Holger; Wurst, Klaus; Müller, Thomas; Hassenrück, Christopher; Winter, Rainer F.; Bildstein, Benno (2016): Monofunctionalized Cobaltocenium Compounds by Dediazoniation Reactions of Cobaltoceniumdiazonium Bis(hexafluorophosphate).
    In: Organometallics 35/12, S. 2101 - 2109. (DOI)

  • Vanicek, Stefan; Kopacka, Holger; Wurst, Klaus; Verdiener, Stefan; Kankowski, Svenja; Schur, Julia; Bildstein, Benno; Ott, Ingo (2016): Cobaltoceniumethynyl gold(I) as an unusual heterodinuclear bioorganometallic fragment to study the biological properties of alkynyl gold complexes.
    In: Dalton Transactions 45, S. 1345 - 1348. (DOI) (Weblink)

  • VITZTHUM, Daniela; SCHAUPERL, Michael; STRABLER, Christof M.; BRÜGGELLER, Peter; LIEDL, Klaus R.; GRIESSER, Ulrich J.; HUPPERTZ, Hubert (2016): New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic Activity.
    In: INORGANIC CHEMISTRY 55, S. 676 - 681. (DOI) (Weblink)

  • Vitzthum, Daniela; Wurst, Klaus; Prock, Johannes; Brüggeller, Peter; Huppertz, Hubert (2016): The Indium Borate In19B34O74(OH)11 with T2 Supertetrahedra.
    In: INORGANIC CHEMISTRY 55/21, S. 11473 - 11478. (DOI) (Weblink)

  • Weil, Matthias; Heymann, Gunter; Huppertz, Hubert (2016): The High-Pressure Polymorph of Ca4Te5O14 and the Mixed-Valent Compound Ca13Te(VI)2/3Te(IV)3.75O15(BO3)4(OH)3.
    In: European Journal Of Inorganic Chemistry 22, S. 3574 - 3579. (DOI) (Weblink)

  • Widner, F.; Lawrence, A.D.; Deery, E.; Heldt, D.; Frank, S.; Gruber, K.; Wurst, K.; Warren, M.J.; Kräutler, B. (2016): Total Synthesis, Structure, and Biological Activity of Adenosylrhodibalamin, the Non-Natural Rhodium Homologue of Coenzyme B12.
    In: Angewandte Chemie International Edition 55/37, S. 11281 - 11286. (DOI)

Zeitschriftenbeitrag (Proceedings Paper)
  • Strabler, Christof M.; Prock, Johannes; Viertl, Wolfgang; Pehn, Richard; Weninger, Alexander; Kopacka, Holger; Obendorf, Dagmar; Brüggeller, Peter (2016): Photocatalytic H2-Production by Complexes Made from Earth Abundant Metals Stabilized by Phosphane-Ligands.
    In: Materials Today: Proceedings 3/2, S. 183 - 187. (DOI) (Weblink)

Zeitschriftenbeitrag (anderer)
  • Bruns, Jörn (2016): 2. Obergurgl-Seminar Festkörperchemie.
    In: Nachrichten aus der Chemie 64/5, S. 587. (DOI)

  • Haslinger, Simone; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig (2016): 2-(2-Azabicyclo[3.2.1]octa-3,6-dien-2-yl)-1,3-dimethoxyimidazolium hexafluoridophosphate.
    In: IUCrData 1, Nr. x161410. (DOI)

  • Hummel, Michael; Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig (2016): [(Dimethylamino)methyl]dimethylazaniumbis(trifluoromethanesulfonyl)amide.
    In: IUCrData 1, Nr. x161658. (DOI)

  • Laus, Gerhard; Kahlenberg, Volker; Nerdinger, Sven; Richter, Frank; Schottenberger, Herwig (2016): tert-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate.
    In: IUCrData 1, Nr. x152490. (DOI)

  • Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig (2016): 1,3-Bis(1-methyl-5-thioxo-1,2,4-triazolin-4-yl)urea.
    In: IUCrData 1, Nr. x160992. (DOI)

  • Naier, Benjamin; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig (2016): 5-Ferrocenylmethyl-2,2-dimethyl-5-(prop-2-ynyl)-1,3-dioxane-4,6-dione.
    In: IUCrData 1/4, No. x160569. (DOI)

  • Oberparleitner, Stefan; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig (2016): (E)-2-[(2,3-Dibromoallyl)sulfanyl]-1-methyl-1H-imidazol-3-ium bromide.
    In: IUCrData 1, Nr. x161499. (DOI)

  • Oberparleitner, Stefan; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig (2016): 1,2,3,5-Tetramethyl-1H-pyrazol-2-ium triiodide.
    In: IUCrData 1, Nr. x161331. (DOI)

  • Partl, Gabriel; Lampl, Martin; Laus, Gerhard; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig (2016): 1,3-Dimethoxy-2-methylimidazolium bis(trifluoromethanesulfonyl)imide.
    In: IUCrData 1, No. x160824. (DOI)

  • Rietzler, Barbara; Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig (2016): catena-Poly[silver(I)-[mu]-[1-(pyridin-2-ylmethyl-[kappa]N)-3-(3-sulfonato­prop­yl)imidazolin-2-yl­idene]-[kappa]C2].
    In: IUCrData 1, Nr. x160245. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • Bräuchle, Sebastian; Wurst, Klaus; Huppertz, Hubert (2016): Synthesis and Structural Characterization of Ca12Ge17B8O58.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1067. (DOI)

  • Brüggeller, Peter; Strabler, Christof M.; Prock, Johannes; Viertl, Wolfgang; Pehn, Richard; Pann, Johann; Ehrmann, Katharina (2016): Photocatalytic H2-production by homogeneous and heterogeneous advanced materials.
    In: Chemical Sciences Journal 7/2(Suppl), S. 38. (DOI)

  • Glätzle, Matthias; Janka, Oliver; Pöttgen, Rainer; Huppertz, Hubert (2016): High-Pressure Synthesis, Single-Crystal Structure and Magnetic Properties of Tb3O5.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1044. (DOI)

  • Gramm, Georg; Fuhrmann, Gerda; Schottenberger, Herwig; Huppertz, Hubert (2016): Novel Inorganic Red Pigments Based on Tetragonal beta-Bi2O3.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1065. (DOI)

  • Heymann, Gunter (2016): Binary Palladium Selenides from Multianvil High-Pressure Experiments.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1015. (DOI) (Weblink)

  • Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas L.; Kogler, Michaela; Schottenberger, Herwig; Huppertz, Hubert (2016): Cubically Stabilized CeO2–Er6MoO12 and CeO2–Yb6MoO12 Solid Solutions.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1072. (DOI) (Weblink)

  • Schmitt, Martin K.; Wurst, Klaus; Huppertz, Hubert (2016): Extending the Field of Nickel Borates via High-Pressure Synthesis.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1034. (DOI)

  • Schönegger, Sandra; Huppertz, Hubert (2016): Synthesis and Characterization of the Lead Borate Pb6B12O21(OH)6.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1061. (DOI)

  • Selb, Elisabeth; Heymann, Gunter (2016): On the Road to Pyrite-Type PdS2 and PdSe2 at High Pressures.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1071. (DOI)

  • Vitzthum, Daniela; Wurst, Klaus; Huppertz, Hubert (2016): Synthesis and Crystal Structure of the New High-Pressure Indium Borate In19B34O74(OH)11.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/18, S. 1029. (DOI)

Zeitschriftenbeitrag (Nachdruck)
  • Widner, F.; Lawrence, A.D.; Deery, E.; Heldt, D.; Frank, S.; Gruber, K.; Wurst, K.; Warren, M.J.; Kräutler, B. (2016): Totalsynthese, Struktur und biologische Aktivität von Adenosylrhodibalamin, dem unnatürlichen Rhodiumhomologen von Coenzym B12.
    In: Angewandte Chemie 128/37, S. 11451 - 11456. (DOI)

Beitrag in Proceedingsband (Abstract)
  • MURAUER, A.; BAKRY, R.; SCHOTTENBERGER, H.; BONN, G.; GANZERA, M. (2016): A novel monolithic stationary phase for the separation of phenolic acids by capillary electrochromatography.
    In: Hobmayer, Bert; Micura, Ronald; Striessnig, Jörg: Book of Abstracts - 6th CMBI Meeting. Gnadenwald, March 3-4, 2016. Innsbruck: Leopold-Franzens-Universität Innsbruck, S. 35. (Weblink)

Patente

Patent
  • Daxenbichler, Anna; Naier, Benjamin; Schottenberger, Herwig; Bechtold, Thomas: Vernetzbare Zusammensetzung und Verfahren zur Herstellung eines beschichteten Artikels. European Patent Office, EP16157388.6 (2016).

Publikationen 2015

(Mit-)Herausgeberschaft von Periodika / Buchreihen

Herausgeberschaft von Periodikum / Buchreihe
  • HUPPERTZ, Hubert: Mitglied des Advisory Board - Zeitschrift für Naturforschung B, 30.12.2013 lfd.

  • HUPPERTZ, Hubert: Editor und Gutachter - Zeitschrift für Kristallographie, 01.01.2012 lfd. (Weblink)

  • HUPPERTZ, Hubert: Mitglied des Editorial Boards - Reviews in Inorganic Chemistry, 01.01.2011 lfd.

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • BRÄUCHLE, Sebastian; HUPPERTZ, Hubert (2015): Synthesis and structural characterization of the new rare-earth borosilicates Pr3BSi2O10 and Tb3BSi2O10.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70/12, S. 929 - 934. (DOI)

  • HASLINGER, Simone; LAUS, Gerhard; WURST, Klaus; SCHOTTENBERGER, Herwig (2015): Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate.
    In: Acta Crystallographica. Section E: Structure Reports Online E71, S. o945 - o946. (DOI)

  • Hunger, M; Wurst, K; Kräutler, B. (2015): Synthesis, solution and crystal structure of the coenzyme B(12) analogue Co(ß)-2'-fluoro 2',5'-dideoxyadenosylcobalamin.
    In: Journal Of Inorganic Biochemistry 148, S. 62 - 68. (DOI)

  • Lampl, M; Laus, G; Braun, DE; Kahlenberg, V; Wurst, K; Fuhrmann, G; Schottenberger, H; Huppertz, H (2015): New crystal structures in the realm of 5,5′-azotetrazolates.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70/2, S. 125 - 134. (DOI) (Weblink)

  • Laus, G; Kahlenberg, V; Gelbrich, T; Nerdinger, S; Schottenberger, H (2015): Crystal structure of 3-bromo-2-hydroxybenzoic acid.
    In: Acta Crystallographica. Section E: Structure Reports Online 71/5, S. 531 - 535. (DOI) (Weblink)

  • LAUS, Gerhard; GELBRICH, Thomas; WURST, Klaus; SCHOTTENBERGER, Herwig (2015): Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4H)-one.
    In: Acta Crystallographica. Section E: Structure Reports Online E71/1, No. 023. (DOI)

  • ORTNER, Teresa S.; WURST, Klaus; PERFLER, Lukas; TRIBUS, Martina; HUPPERTZ, Hubert (2015): Hydrothermal synthesis and characterization of the first mixed alkali borate-nitrate K3Na[B6O9(OH)3]NO3.
    In: Journal Of Solid State Chemistry 221, S. 66 - 72. (DOI)

  • ORTNER, Teresa; SCHAUPERL, Michael; WURST, Klaus; HOFER, Thomas S.; HUPPERTZ, Hubert (2015): Synthesis and characterization of a disordered variant of KB5O7(OH)2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70/9, S. 649 - 658. (DOI)

  • PENON, Oriol; PATINO, Tania; BARRIOS, Lleonard; NOGUES, Carme; AMABILINO, David B.; WURST, Klaus; PEREZ-GARCIA, Lluisa (2015): A New Porphyrin for the Preparation of Functionalized Water-Soluble Gold Nanoparticles with Low Intrinsic Toxicity.
    In: ChemistryOpen 4/2, S. 127 - 136. (DOI)

  • PETSCHNIG, Lucas L.; HUPPERTZ, Hubert (2015): Synthesis and characterization of PbBaGeO4.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70/6, S. 435 - 440. (DOI)

  • PROCK, J.; STRABLER, C.; VIERTL, W.; KOPACKA, H.; OBENDORF, D.; MÜLLER, T.; TORDIN, E.; SALZL, S.; KNÖR, G.; MAURO, M.; DE COLA, L.; BRÜGGELLER, P. (2015): Unusual stability of dyads during photochemical hydrogen production.
    In: Dalton Transactions 44, S. 20936 - 20948. (DOI)

  • SALCHNER, Robert; LAUS, Gerhard; HASLINGER, Simone; KAHLENBERG, Volker; BRAUN, Doris E.; VERGEINER, Stefan; KOPACKA, Holger; SCHOTTENBERGER, Herwig; PUCKOWSKI, Alan; MARKIEWICZ, Marta; STOLTE, Stefan; NERDINGER, Sven (2015): Structural and ecotoxicological profile of N-alkoxymorpholinium-based ionic liquids.
    In: HETEROCYCLES 90/2, S. 1018 - 1037. (DOI) (Weblink)

  • Schmidmair, D; Kahlenberg, V; Többens, DM; Schottenberger, H; DeWit, J; Griesser, UJ (2015): Temperature- and moisture-dependent powder X-ray diffraction studies of kanemite (NaSi2O4(OH)·3H2O).
    In: Mineralogical Magazine 79/1, S. 103 - 120. (DOI) (Weblink)

  • SOHR, Gerhard; CIAGHI, Nina; SCHAUPERL, Michael; WURST, Klaus; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): High-Pressure Synthesis of Cd(NH3)2[B3O5(NH3)]2: Pioneering the Way to the Substance Class of Ammine Borates.
    In: Angewandte Chemie International Edition 54/21, S. 6360 - 6363. (DOI)

  • SOHR, Gerhard; CIAGHI, Nina; WURST, Klaus; HUPPERTZ, Hubert (2015): The high-pressure cadmium borate Cd2B22O39•H2O.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70/3, S. 183 - 190. (DOI)

  • SOHR, Gerhard; FALKOWSKI, Viktoria; HUPPERTZ, Hubert (2015): The new silver borate Ag3B5O9.
    In: Journal Of Solid State Chemistry 225, S. 114 - 119. (DOI)

  • SOHR, Gerhard; FALKOWSKI, Viktoria; SCHAUPERL, Michael; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): Structure, Thermal Behavior, and Vibrational Spectroscopy of the Silver Borate AgB3O5.
    In: European Journal Of Inorganic Chemistry 2015/3, S. 527 - 533. (DOI)

  • VANICEK, Stefan; KOPACKA, Holger; WURST, Klaus; VERGEINER, Stefan; OEHNINGER, Luciano; OTT, Ingo; BILDSTEIN, Benno (2015): Cobaltocenium Carboxylate Transition Metal Complexes: Synthesis, Structure, Reactivity, and Cytotoxicity.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 641/7, S. 1282 - 1292. (DOI)

  • VITZTHUM, Daniela; HERING, Stephanie A.; PERFLER, Lukas; HUPPERTZ, Hubert (2015): High-pressure syntheses and crystal structures of orthorhombic DyGaO3 and trigonal GaBO3.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70b/4, S. 207 - 214. (DOI)

  • WILMINK, Patrick; ROUGEOT, Celine; WURST, Klaus; SANSELME, Morgane; VAN DER MEIJDEN, Maarten; SALETRA, Wojciech; COQUEREL, Gerard; KELLOG, Richard M. (2015): Attrition Induced Deracemisation of 2-Fluorophenylglycine.
    In: ORGANIC PROCESS RESEARCH & DEVELOPMENT 19/1, S. 302 - 308. (DOI) (Weblink)

Zeitschriftenbeitrag (Nachdruck)
  • SOHR, Gerhard; CIAGHI, Nina; SCHAUPERL, Michael; WURST, Klaus; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): Hochdrucksynthese von Cd(NH3)2[B3O5(NH3)]2: ein grundlegender Weg in die Substanzklasse der Amminborate.
    In: Angewandte Chemie 127/21, S. 6458 - 6461. (DOI)

Patente

Patent
  • Salchner, R.; Schottenberger, H.; Griesser, U.; Lackner, R.: Intumescence coatings comprising substituted allantoin and hydantoin salts (Hydantoin and allantoin salts as fireproofing components for intumescent coatings). Österreichisches Patentamt, AT 515027 (B1) / World Intellectual Property Organization, WO 2015042628 (A1) (2015).

Publikationen 2014

(Mit-)Herausgeberschaft von Periodika / Buchreihen

Herausgeberschaft von Periodikum / Buchreihe
  • HUPPERTZ, Hubert: Mitglied des Advisory Board - Zeitschrift für Naturforschung B, 30.12.2013 lfd.

  • HUPPERTZ, Hubert: Editor und Gutachter - Zeitschrift für Kristallographie, 01.01.2012 lfd. (Weblink)

  • HUPPERTZ, Hubert: Mitglied des Editorial Boards - Reviews in Inorganic Chemistry, 01.01.2011 lfd.

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • AGNES, Marco; SORRENTI, Allessandro; PASINI, Dario; WURST, Klaus; AMABILINO, David B. (2014): Crystal structure analyses facilitate understanding of synthesis protocols in the preparation of 6,6′-dibromo-substituted BINOL compounds.
    In: CrystEngComm 16/43, S. 10131 - 10138. (DOI)

  • Banala, S.; Wurst, K.; Kräutler, B. (2014): Symmetrical tetra-β″-sulfoleno-meso-aryl-porphyrins - synthesis, spectroscopy and structural characterization.
    In: Journal Of Porphyrins And Phthalocyanines 18/1-2, S. 115 - 122. (DOI) (Weblink)

  • BIZARRI, Claudia; STRABLER, Christof; PROCK, Johannes; TRETTENBREIN, Barbara; RUGGENTHALER, Martin; YANG, Cheng-Han; POLO, Federico; IORDACHE, Adriana; BRÜGGELLER, Peter; DE COLA, Luisa (2014): Luminescent Dinuclear Cu(I) Complexes Containing Rigid Tetraphosphine Ligands.
    In: INORGANIC CHEMISTRY 53/20, S. 10944 - 10951. (DOI)

  • HEYMANN, Gunter; HEYING, Birgit; RODEWALD, Ute Ch.; CHEVALIER, Bernard; HUPPERTZ, Hubert; PÖTTGEN, Rainer (2014): High-pressure phases of Tb2Ni2Sn and Dy2Ni2Sn.
    In: Monatshefte für Chemie - Chemical Monthly 145/6, S. 863 - 867. (DOI) (Weblink)

  • HINTEREGGER, Ernst; WURST, Klaus; NIEDERWIESER, Niklas; HEYMANN, Gunter; HUPPERTZ, Hubert (2014): Pressure-supported crystal growth and single-crystal structure determination of Li2SiF6.
    In: Zeitschrift für Kristallographie 229/2, S. 77 - 82. (DOI)

  • Kogler, M; Köck, E-M; Vanicek, St; Schmidmair, D; Götsch, T; Stöger-Pollach, M; Hejny, C; Klötzer, B; Penner, S (2014): Enhanced Kinetic Stability of Pure and Y-Doped Tetragonal ZrO2.
    In: INORGANIC CHEMISTRY 53/24, S. 13247 - 13257. (DOI)

  • LAMPL, Martin; SALCHNER, Robert; LAUS, Gerhard; BRAUN, Doris E.; KAHLENBERG, Volker; WURST, Klaus; FUHRMANN, Gerda; SCHOTTENBERGER, Herwig; HUPPERTZ, Hubert (2014): Crystal Structures of New Ammonium 5-Aminotetrazolates.
    In: Crystals 4, S. 439 - 449. (DOI)

  • Laus, G; Kahlenberg, V; Schottenberger, H (2014): Crystal structure of 4-amino-1-benzyl-1,2,4-,triazolin-5-one.
    In: Acta Crystallographica. Section E: Structure Reports Online, S. o1083 - o1084. (DOI)

  • LAUS, Gerhard; KAHLENBERG, Volker; WURST, Klaus; SCHOTTENBERGER, Herwig (2014): Synthesis and Crystal Structures of New 1,4-Disubstituted 1,2,4-Triazoline-5-thiones.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 69b, S. 950 - 964. (DOI)

  • LAUS, Gerhard; NERDINGER, Sven; KAHLENBERG, Volker; SCHOTTENBERGER, Herwig (2014): Improved Synthesis of Antipsychotic Drug Bifeprunox.
    In: HETEROCYCLES 88/2, S. 1655 - 1660. (DOI)

  • LEDDERBOGE, Florian; METZGER, Sebastian J.; HEYMANN, Gunter; HUPPERTZ, Hubert; SCHLEID, Thomas (2014): Dimorphic cerium(III) oxoarsenate(III) Ce[AsO3].
    In: Solid State Sciences 37, S. 164 - 169. (DOI)

  • Li, C.; Ulrich, U.; Wurst, K.; Müller, T.; Kräutler, B. (2014): Blue Transition Metal Complexes of a Natural Bilin-Type Chlorophyll Catabolite.
    In: Chemical Science 5, S. 3388 - 3395. (DOI)

  • OBERHAUSER, Werner; MANCA, Gabriele; IENCO, Andrea; STRABLER, Christof; PROCK, Johannes; WENINGER, Alexander; GUTMANN, Rene; BRÜGGELLER, Peter (2014): Linear alpha-Olefins Obtained with Palladium(II) Complexes Bearing a Partially Oxidized Tetraphosphane.
    In: Organometallics 33/15, S. 4067 - 4075. (DOI)

  • PAWAR, Gajanan Manohar; WURST, Klaus; WANG, Dongren; BUCHMEISER, Michael (2014): [µ-3,3'-Diisopropyl-1,1'-(propane-1,3-di-yl)bis(1,3-diazinan-2-ylidene)]bis-[bromido(h4-cycloocta-1,5-diene)-rhodium(I)].
    In: Acta Crystallographica. Section E: Structure Reports Online E70/2, S. m71 - m72. (DOI)

  • PETERMÜLLER, Benedikt; PETSCHNIG, Lucas L.; WURST, Klaus; HEYMANN, Gunter; HUPPERTZ, Hubert (2014): Synthesis and Characterization of the New Strontium Borogermanate Sr3-x/2B2-xGe4+xO14 (x = 0.32).
    In: INORGANIC CHEMISTRY 53/18, S. 9722 - 9728. (DOI)

  • PETSCHNIG, Lucas L.; WURST, Klaus; PERFLER, Lukas; JOHRENDT, Dirk; HUPPERTZ, Hubert (2014): Synthesis and Characterization of the New Lead Strontium Germanate PbSrGeO4.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 69b, S. 845 - 850. (DOI)

  • PITTRACHER, Michael; FRISCH, Ulla; KOPACKA, Holger; WURST, Klaus; MÜLLER, Thomas; OEHNINGER, Luciano; OTT, Ingo; WUTTKE, Evelyn; SCHEERER, Stefan; WINTER, Rainer F.; BILDSTEIN, Benno (2014): π-Complexes of Tropolone and Its N-Derivatives: Ambidentate [O,O]/[N,O]/[N,N]-Cycloheptatrienyl Pentamethylcyclopentadienyl Ruthenium Sandwich Complexes.
    In: Organometallics 33/7, S. 1630 - 1643. (DOI) (Weblink)

  • ROESSLER, Albert; SCHOTTENBERGER, Herwig (2014): Antistatic coatings for wood-floorings by imidazolium salt-based ionic liquids.
    In: Progress in Organic Coatings 77/3, S. 579 - 582. (DOI) (Weblink)

  • Salchner, R; Kahlenberg, V; Gelbrich, T; Wurst, K; Rauch, M; Laus, G; Schottenberger, H (2014): Hexaethylguanidinium Salts.
    In: Crystals 4/3, S. 404 - 416. (DOI)

  • Salchner, Robert; Kahlenberg, Volker; Lackner, Roman; Wurst, Klaus; Braun, Doris; Laus, Gerhard; Schottenberger, Herwig (2014): Synthesis and Crystal Structures of 1,1'-Methylene-bis(imidazolidine-2,4-dione) and Alkali Metal Salts.
    In: Crystals 4/1, S. 1 - 10. (DOI) (Weblink)

  • SOHR, Gerhard; NEUMAIR, Stephanie C.; HEYMANN, Gunter; WURST, Klaus; SCHMEDT AUF DER GÜNNE, Jörn; HUPPERTZ, Hubert (2014): Oxonium Ions Substituting Cesium Ions in the Structure of the New High-Pressure Borate HP-Cs1-x(H3O)xB3O5 (x = 0.5-0.7).
    In: Chemistry - A European Journal 20/15, S. 4316 - 4323. (DOI) (Weblink)

  • SOHR, Gerhard; PERFLER, Lukas; HUPPERTZ, Hubert (2014): The High-pressure Thallium Triborate HP-TlB3O5.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 69b, S. 1260 - 1268. (DOI)

  • SOHR, Gerhard; TÖBBENS, Daniel M.; AUF DER GÜNNE, Jörn; HUPPERTZ, Hubert (2014): HP-CsB5O8: Synthesis and Characterization of an Outstanding Borate Exhibiting the Simultaneous Linkage of All Structural Units of Borates.
    In: Chemistry - A European Journal 20/51, S. 17059 - 17067. (DOI)

  • SOHR, Gerhard; WILHELM, Dominik; VIZTHUM, Daniela; SCHMITT, Martin K.; HUPPERTZ, Hubert (2014): The High-Pressure Borate HP-(NH4)B3O5.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 640/14, S. 2753 - 2758. (DOI)

  • VANICEK, Stefan; KOPACKA, Holger; WURST, Klaus; MÜLLER, Thomas; SCHOTTENBERGER, Herwig; BILDSTEIN, Benno (2014): Chemoselective, Practical Synthesis of Cobaltocenium Carboxylic Acid Hexafluorophosphate.
    In: Organometallics 33/5, S. 1152 - 1156. (DOI) (Weblink)

Zeitschriftenbeitrag (anderer)
  • VANICEK, Stefan; PITTRACHER, Michael (2014): 12th Ferrocene Colloquium in Innsbruck.
    In: Nachrichten aus der Chemie 62/5, S. 589. (DOI) (Weblink)

Zeitschriftenbeitrag (Meeting-Abstract)
  • Li, C.; Ulrich, M.; Liu, X.; Wurst, K.; Kräutler, B. (2014): Lighting-up red luminescence by a blue transition metal complex of a chlorophyll catabolite.
    In: Journal of Biological Inorganic Chemistry 19/Suppl 2, S. S867. (Weblink)

  • MAIR, C.E.; GRIENKE, U.; DRASCHL, C.; KRAMER, C.; RICHTER, M.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2014): Linking ethnopharmacology with phenotypic and virtual screening for the identification of antiviral agents from natural sources.
    In: Planta Medica 80/16, S. 1378. (DOI)

Lexikonartikel, wissenschaftlicher
  • HUPPERTZ, Hubert; KESZLER, Douglas A. (2014): Borates: Solid-State Chemistry.
    In: Encyclopedia of Inorganic and Bioinorganic Chemistry. Hoboken (New York) [u.a.]: Wiley & Sons, ISBN 9781119951438, online. (DOI)

Publikationen 2013

(Mit-)Herausgeberschaft von Periodika / Buchreihen

Herausgeberschaft von Periodikum / Buchreihe
  • HUPPERTZ, Hubert: Mitglied des Advisory Board - Zeitschrift für Naturforschung B, 30.12.2013 lfd.

  • HUPPERTZ, Hubert: Editor und Gutachter - Zeitschrift für Kristallographie, 01.01.2012 lfd. (Weblink)

  • HUPPERTZ, Hubert: Mitglied des Editorial Boards - Reviews in Inorganic Chemistry, 01.01.2011 lfd.

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • ADAMER, Verena; LAUS, Gerhard; GRIESSER, Ulrich J.; SCHOTTENBERGER, Herwig (2013): Synthesis and Sorption Analysis of Task-specific Fluorous Ionic Liquids.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 1154 - 1162. (DOI)

  • BADETTI, Elena; LLOVERAS, Vega; WURST, Klaus; SEBASTIAN, Rosa Maria; CAMINADE, Anne-Marie; MAJORAL, Jean-Pierre; VECIANA, Jaume; VIDAL-GANCEDO, Jose (2013): Synthesis and Structural Characterization of a Dendrimer Model Compound Based on a Cyclotriphosphazene Core with TEMPO Radicals as Substituents.
    In: ORGANIC LETTERS 15/14, S. 3490 - 3493. (DOI) (Weblink)

  • BERNER, Heinz; ERKER, Thomas; HANDLER, Norbert; LEISSER, Klaus; NEMEC, Stephanie; REISCHL, Wolfgang; WURST, Klaus (2013): A tetracyclic thiophene trimer synthesis and mechanism of formation.
    In: Tetrahedron Letters 54/21, S. 2696 - 2698. (DOI)

  • Froschauer, C; Salchner, R; Laus, G; Weber, HK; Tessadri, R; Griesser, U; Wurst, K; Kahlenberg, V; Schottenberger, H (2013): 1,3-Di(alkoxy)imidazolium-based Ionic Liquids: Improved Synthesis and Crystal Structures.
    In: Australian Journal of Chemistry 66/3, S. 391 - 395. (DOI) (Weblink)

  • FROSCHAUER, Carmen; HUMMEL, Michael; IAKOVLEV, Mikhail; ROSELLI, Annariikka; SCHOTTENBERGER, Herwig; SIXTA, Herbert (2013): Separation of hemicellulose and cellulose from wood pulp by means of ionic liquid/cosolvent systems.
    In: Biomacromolecules 14/6, S. 1741 - 1750. (DOI)

  • FROSCHAUER, Carmen; WEBER, Hedda K.; KAHLENBERG, Volker; LAUS, Gerhard; SCHOTTENBERGER, Herwig (2013): Iminium Salts by Meerwein Alkylation of Ehrlich’s Aldehyde.
    In: Crystals 3/1, S. 248 - 256. (DOI)

  • FROSCHAUER, Carmen; WEBER, Hedda K.; RÖDER, Thomas; SIXTA, Herbert; LAUS, Gerhard; LENDL, Bernhard; SCHOTTENBERGER, Herwig (2013): No Matter of Course: Ionic Liquids as SO2-Selective Gas Absorbers.
    In: LENZINGER BERICHTE 91, S. 30 - 43. (Weblink)

  • GARZON-TOVAR, Luis; DUARTE-RUIZ, Alvaro; WURST, Klaus (2013): Non-classical hydrogen bond (C–H...I)directed self-assembly formation of a novel 1D supramolecular polymer, based on a copper complex [Cu((CH3)2SO)6]I4.
    In: Inorganic Chemistry Communications 32, S. 64 - 67. (DOI)

  • GLÄTZLE, Matthias; HEYMANN, Gunter; HUPPERTZ, Hubert (2013): Ce2B8O15: High-pressure synthesis and crystal structure determination of a rare-earth polyborate exhibiting a new "Fundamental Building Block".
    In: Zeitschrift für Kristallographie 228/9, S. 449 - 456. (DOI) (Weblink)

  • GLÄTZLE, Matthias; HUPPERTZ, Hubert (2013): RE4B4O11F2 (RE = Pr, Nd): Two New Rare-earth Fluoride Borates Isotypic to Gd4B4O11F2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 635 - 642. (DOI) (Weblink)

  • GRASER, Markus; KOPACKA, Holger; WURST, Klaus; MÜLLER, Thomas; BILDSTEIN, Benno (2013): Structurally diverse pyridyl or quinolyl enolato/enamido metal complexes of Li, Zr, Fe, Co, Ni, Cu and Zn.
    In: Inorganica Chimica Acta 401, S. 38 - 49. (DOI) (Weblink)

  • GRASER, Markus; KOPACKA, Holger; WURST, Klaus; RUETZ, Markus; KREUTZ, Christoph R.; MÜLLER, Thomas; HIRTENLEHNER, Christa; MONKOWIUS, Uwe; KNÖR, Günther; BILDSTEIN, Benno (2013): Efficient fluorophores based on pyridyl-enolato and enamido difluoroboron complexes: Simple alternatives to boron-dipyrromethene (bodipy) dyes.
    In: Inorganica Chimica Acta 405, S. 116 - 120. (DOI) (Weblink)

  • HEYMANN, Gunter; HEYING, Brigitte; RIECKEN, Jan F.; HUPPERTZ, Hubert; PÖTTGEN, Rainer (2013): One-dimensional Gold Clusters in HP-Ce7Au13+xGe10-x.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 871 - 876. (DOI) (Weblink)

  • HEYMANN, Gunter; RIECKEN, Jan F.; JOHRENDT, Dirk; RAYAPROL, Sudhindra; PÖTTGEN, Rainer; HUPPERTZ, Hubert (2013): Ce4Ag3Ge4O0.5 – chains of oxygen-centered [OCe2Ce2/2] tetrahedra embedded in a [CeAg3Ge4] intermetallic matrix.
    In: Dalton Transactions 42, S. 15207 - 15213. (DOI)

  • Hinteregger, E; Wurst, K; Tribus, M; Huppertz, H (2013): High-pressure synthesis and characterization of the first cerium fluoride borate CeB2O4F.
    In: Journal Of Solid State Chemistry 204/100, S. 47 - 52. (Weblink)

  • HINTEREGGER, Ernst; BÖHLER, Gerhard; HOFER, Thomas S.; HUPPERTZ, Hubert (2013): High-pressure Syntheses and Characterization of the Rare Earth Borates RE5(BO3)2F9 (RE = Dy, Ho).
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 29 - 38. (DOI)

  • HINTEREGGER, Ernst; ENDERS, Michael; PITSCHEIDER, Almut; WURST, Klaus; HEYMANN, Gunter; HUPPERTZ, Hubert (2013): High-pressure Syntheses and Characterization of the Rare-earth Fluoride Borates RE2(BO3)F3 (RE = Tb, Dy, Ho).
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 1198 - 1206. (DOI)

  • HINTEREGGER, Ernst; HOFER, Thomas S.; HEYMANN, Gunter; PERFLER, Lukas; KRAUS, Florian; HUPPERTZ, Hubert (2013): High-Pressure Synthesis and Characterization of New Actinide Borates, AnB4O8 (An = Th, U).
    In: Chemistry - A European Journal 19, S. 15985 - 15992. (DOI)

  • HINTEREGGER, Ernst; KOCSIS, Krisztina; HOFER, Thomas S.; HEYMANN, Gunter; PERFLER, Lukas; HUPPERTZ, Hubert (2013): High-pressure Synthesis and Characterization of the Rare-earth Fluoride Borate LaB2O4F.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 951 - 959. (DOI) (Weblink)

  • HINTEREGGER, Ernst; PERFLER, Lukas; HUPPERTZ, Hubert (2013): High-Pressure Synthesis and Crystal Structure of Ce4B14O27.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 639/2, S. 268 - 274. (DOI) (Weblink)

  • HINTEREGGER, Ernst; WURST, Klaus; PERFLER, Lukas; KRAUS, Florian; HUPPERTZ, Hubert (2013): High-Pressure Synthesis and Characterization of the Actinide Borate Phosphate U2[BO4][PO4].
    In: European Journal Of Inorganic Chemistry 30, S. 5247 - 5252. (DOI) (Weblink)

  • KAINDL, Reinhard; SOHR, Gerhard; HUPPERTZ, Hubert (2013): Experimental determinations and quantum-chemical calculations of the vibrational spectra of beta-ZnB4O7 and beta-CaB4O7.
    In: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 116, S. 408 - 417. (DOI) (Weblink)

  • LAUS, Gerhard; KAHLENBERG, Volker; WURST, Klaus; MÜLLER, Thomas; KOPACKA, Holger; SCHOTTENBERGER, Herwig (2013): Synthesis and Crystal Structures of New 1,3-Disubstituted Imidazoline-2-thiones.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 1239 - 1252. (DOI)

  • NEUMAIR, Stephanie C.; PERFLER, Lukas; WINTER, Florian; PÖTTGEN, Rainer; HEYMANN, Gunter; HUPPERTZ, Hubert (2013): High-pressure synthesis and crystal structure of the mixed valent iron borate Fe8B15O28(OH)8.
    In: Solid State Sciences 25, S. 149 - 156. (DOI)

  • Ruetz, M.; Salchner, R.; Wurst, K.; Fedosov, S.; Kräutler, B. (2013): Phenylethynylcobalamin: A Light-Stable and Thermolysis-Resistant Organometallic Vitamin B12 Derivative Prepared by Radical Synthesis.
    In: Angewandte Chemie International Edition 52/43, S. 11406 - 11409. (DOI)

  • SOHR, Gerhard; CLARA, Doris; HUPPERTZ, Hubert (2013): Single-crystal Structure Determination and Spectroscopic Characterization of KSr4(BO3)3.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 338 - 344. (DOI) (Weblink)

  • STRABLER, Christof; ORTNER, Teresa; PROCK, Johannes; GRANJA, Alvaro; GUTMANN, Rene; KOPACKA, Holger; MÜLLER, Thomas; BRÜGGELLER, Peter (2013): Versatile supramolecular coordination behaviour of a bis(bidentate) tetraphosphane.
    In: European Journal Of Inorganic Chemistry 2013/29, S. 5121 - 5132. (DOI)

  • VANICEK, Stefan; EISENSTECKEN, Daniela; KOPACKA, Holger; WURST, Klaus; BILDSTEIN, Benno (2013): Molecular Structure of 1,2-Dibenzoyl-1',2',3',4',5'-pentamethylruthenocene Dioxime Hydrochloride.
    In: Journal of Crystallography 2013, ID 179356. (DOI) (Weblink)

  • WURST, Klaus; LAUS, Gerhard; BUCHMEISER, Michael R.; SCHOTTENBERGER, Herwig (2013): Syntheses and Crystal Structures of Ferrocenoindenes.
    In: Crystals 3/1, S. 141 - 148. (DOI) (Weblink)

Zeitschriftenaufsatz (Review)
  • SIXTA, Herbert; IAKOVLEV, Mikhail; TESTOVA, Lidia; ROSELLI, Annariikka; HUMMEL, Michael; BORREGA, Marc; VAN HEININGEN, Adriaan; FROSCHAUER, Carmen; SCHOTTENBERGER, Herwig (2013): Novel concepts of dissolving pulp production.
    In: CELLULOSE 20/4, S. 1547 - 1561. (DOI) (Weblink)

Zeitschriftenbeitrag (anderer)
  • VAN DER MEIJDEN, Maarten W.; WURST, Klaus; KELLOGG, Richard M. (2013): A concise synthesis of 4-vinylphencyphos.
    In: SYNLETT 24/6, S. 770 - 772. (DOI)

Zeitschriftenbeitrag (Editorial)
  • HUPPERTZ, Hubert (2013): Preface "Borates".
    In: Zeitschrift für Kristallographie 228/9, S. V - VI. (DOI) (Weblink)

Zeitschriftenbeitrag (Nachdruck)
  • Ruetz, M.; Salchner, R.; Wurst, K.; Fedosov, S.; Kräutler, B. (2013): Phenylethinylcobalamin: ein radikalsynthetisch hergestelltes, lichtstabiles und hitzeresistentes metallorganisches B12-Derivat.
    In: Angewandte Chemie 125/43, S. 11617 - 11620. (DOI) (Weblink)

Patente

Patent
  • SALCHNER, Robert; SCHOTTENBERGER, Herwig; GRIESSER, Ulrich; LACKNER, Robert: Intumeszenzbeschichtungen. Österreichisches Patentamt, A50622/2013 (2013).

Medienbeiträge

Beitrag in Zeitung
  • HUPPERTZ, Hubert: Der Professor lässt die Funken sprühen.
    In: Tiroler Tageszeitung vom 18.05.2013.

Publikationen 2012

(Mit-)Herausgeberschaft von Periodika / Buchreihen

Herausgeberschaft von Periodikum / Buchreihe
  • HUPPERTZ, Hubert: Editor und Gutachter - Zeitschrift für Kristallographie, 01.01.2012 lfd. (Weblink)

  • HUPPERTZ, Hubert: Mitglied des Editorial Boards - Reviews in Inorganic Chemistry, 01.01.2011 lfd.

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • BEJARANO-VILLAFUERTE, Angela; VAN DER MEIJDEN, Maarten W.; LINGENFELDER, Magali; WURST, Klaus; KELLOGG, Richard M.; AMABILINO, David B. (2012): A Chiral Self-Assembled Monolayer Derived from a Resolving Agent and its Performance as a Crystallization Template for an Organic Compound from Organic Solvents.
    In: Chemistry - A European Journal 18/50, S. 15984 - 15993. (DOI)

  • Bernard, Juergen; Seidl, Markus; Mayer, Erwin; Loerting, Thomas (2012): Formation and stability of bulk carbonic acid (H2CO3) by protonation of tropospheric calcite.
    In: ChemPhysChem 13/13, S. 3087 - 3091. (DOI) (Weblink)

  • CHEN, Wei-Qiang; HEYMANN, Gunter; KURSULA, Petri; ROSNER, Margit; HENGSTSCHLÄGER, Markus; HUPPERTZ, Hubert; LUBEC, Gert (2012): Effects of Gigapascal Level Pressure on Protein Structure and Function.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 116/3, S. 1100 - 1110. (DOI) (Weblink)

  • ELLER, Sylvia; TRETTENBREIN, Barbara; OBERHUBER, Dennis; STRABLER, Christof; GUTMANN, Rene; VAN DER VEER, Wytze E.; RUETZ, Markus; KOPACKA, Holger; OBENDORF, Dagmar; BRUEGGELLER, Peter (2012): Oxidative quenching within photosensitizer-acceptor dyads based on bis(bidentate) phosphine-connected osmium(II) bipyridyl light absorbers and reactive metal sites.
    In: Inorganic Chemistry Communications 23, S. 41 - 45. (DOI)

  • ENK, Barbara; KOPACKA, Holger; BILDSTEIN, Benno; WURST, Klaus (2012): Crystal structure of [(E)-2-(2-((2,6-dimethylphenylimino)-(phenyl)methyl)-h5-cyclopentadienylamino)-3H-phenoxazin-3-one]-(h5-pentamethylcyclopentadienyl)ruthenium(II) - ethanol (1:0.5), Ru(C10H15)(C32H24N3O2) × 0.5C2H6O.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 227/2, S. 217 - 219. (DOI) (Weblink)

  • FISCHER, Niko; HÜLL, Katharina; KLAPÖTKE, Thomas M.; STIERSTORFER, Jörg; LAUS, Gerhard; HUMMEL, Michael; FROSCHAUER, Carmen; WURST, Klaus; SCHOTTENBERGER, Herwig (2012): 5,5'-Azoxytetrazolates – a new nitrogen-rich dianion and its comparison to 5,5'-azotetrazolate.
    In: Dalton Transactions 41, S. 11201 - 11211. (DOI) (Weblink)

  • Froschauer, C; Kahlenberg, V; Laus, G; Schottenberger, H (2012): Halogen Interactions in 2,4,5-Tribromoimidazolium Salts.
    In: Crystals 2, S. 1017 - 1033. (DOI) (Weblink)

  • FROSCHAUER, Carmen; HUMMEL, Michael; LAUS, Gerhard; SCHOTTENBERGER, Herwig; SIXTA, Herbert; WEBER, Hedda K.; ZUCKERSTÄTTER, Gerhard (2012): Dialkyl Phosphate-Related Ionic Liquids as Selective Solvents for Xylan.
    In: Biomacromolecules 13/6, S. 1973 - 1980. (DOI) (Weblink)

  • FROSCHAUER, Carmen; WURST, Klaus; LAUS, Gerhard; WEBER, Hedda K.; SCHOTTENBERGER, Herwig (2012): Crystal structure of 1-butyl-2,3-dimethylimidazolium O,Se-dimethyl phosphoroselenoate, C11H23N2O3PSe, a new ionic liquid.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 227, S. 21 - 23. (DOI) (Weblink)

  • HINTEREGGER, Ernst; HEYMANN, Gunter; HOFER, Thomas S.; HUPPERTZ, Hubert (2012): High-pressure Synthesis and Characterization of the Rare-earth Borate La4B10O21.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 67b, S. 605 - 613. (DOI) (Weblink)

  • HUPPERTZ, Hubert; OECKLER, Oliver; LIEB, Alexandra; GLAUM, Robert; JOHRENDT, Dirk; TEGEL, Marcus; KAINDL, Reinhard; SCHNICK, Wolfgang (2012): Ca3Sm3[Si9N17] and Ca3Yb3[Si9N17] Nitridosilicates with Interpenetrating Nets that Consist of Star-Shaped [N[4](SiN3)4] Units and [Si5N16] Supertetrahedra.
    In: Chemistry - A European Journal 18/45, S. 10857 - 10864. (DOI) (Weblink)

  • IAVICOLI, Patrizia; XU, Hong; KESZTHELYI, Tamas; TELEGDI, Judit; WURST, Klaus; VAN AVERBEKE, Bernard; SALETRA, Wojciech J.; MINOIA, Andrea; BELJONNE, David; LAZZARONI, Roberto; DE FEYTER, Steven; AMABILINO, David B. (2012): Organization of the enantiomeric and racemic forms of an amphiphilic resorcinol derivative at the air-water and graphite-1-phenyloctane interfaces.
    In: Chirality 24/2, S. 155 - 166. (DOI) (Weblink)

  • Ilic, D; Damljanovic, I; Vukicevic, M; Kahlenberg, V; Laus, G; Radulovic, N; Vukicevic, D (2012): Dimethyl(2-oxo-2-ferrocenylethyl)sulfonium iodide—a useful synthetic equivalent of ferrocenoylcarbene in the synthesis of ferrocene-containing cyclopropanes.
    In: Tetrahedron Letters 53/45, S. 6018 - 6021. (DOI)

  • Laus, G; Adamer, V; Hummel, M; Kahlenberg, V; Wurst, K; Nerdinger, S; Schottenberger, H (2012): Crystal Structure of 2-Ethylimidazole-1-sulfonyl Azide: A New Azidation Reagent.
    In: Crystals 2, S. 118 - 126. (DOI) (Weblink)

  • Laus, G; Bentivoglio, G; Kahlenberg, V; Wurst, K; Nauer, G; Schottenberger, H; Tanaka, M; Siehl, H-U (2012): Conformational Flexibility and Cation-Anion Interactions in 1-Butyl-2,3-dimethylimidazolium Salts.
    In: Crystal Growth & Design 12, S. 1838 - 1846. (DOI) (Weblink)

  • Laus, G; Kahlenberg, V (2012): Crystal Structures of 1-Hydroxyimidazole and Its Salts.
    In: Crystals 2/4, S. 1492 - 1501. (DOI)

  • Laus, G; Kahlenberg, V; Richter, F; Nerdinger, S; Schottenberger, H (2012): Improved Synthesis and Crystal Structure of Dalcetrapib.
    In: Crystals 2/4, S. 1455 - 1459. (DOI)

  • Laus, G; Kahlenberg, V; Wurst, K; Hummel, M; Schottenberger, H (2012): 1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates.
    In: Crystals 2/1, S. 2 - 96. (DOI) (Weblink)

  • Laus, G; Kahlenberg, V; Wurst, K; Schottenberger, H; Fischer, N; Stierstorfer, J; Klapötke, TM (2012): Synthesis and Crystal Structures of New 5,5'-Azotetrazolates.
    In: Crystals 2/1, S. 127 - 136. (DOI) (Weblink)

  • Laus, G; Wurst, K; Kahlenberg, V; Schottenberger, H (2012): Bromination of 1-Hydroxyimidazoles. Synthesis and Crystal Structures.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 67b, S. 354 - 358. (Weblink)

  • LAUS, Gerhard; WURST, Klaus; SCHOTTENBERGER, Herwig (2012): Crystal structure of bis-(1-(2-(diethylamino)ethyl)-3-methylimidazolin-2-ylidene) di-silver(I) bis-(triflimide), Ag2[C10H19N3]2[C2F6NO4S2]2, C24H38Ag2F12N8O8S4.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 227, S. 413 - 415. (DOI)

  • LAUS, Gerhard; WURST, Klaus; SCHOTTENBERGER, Herwig (2012): Crystal structure of bis(1,3-diaminoimidazolium) 5,5'-azotetrazolate, (C3H7N4)2 (C2N10), C8H14N18.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 227, S. 293 - 294. (DOI)

  • LAUS, Gerhard; WURST, Klaus; SCHOTTENBERGER, Herwig (2012): Crystal structure of trans-dichloro-bis((E)-2-(1-methoxyimidazol-2-yl)-2-oxoacetaldehyde O-methyl oxime)palladium(II), (C7H9N3O3)2PdCl2.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 227, S. 17 - 18. (DOI) (Weblink)

  • MATAR, Samir F.; PÖTTGEN, Rainer; HUPPERTZ, Hubert (2012): Dimorphic LaPdSn and ErAgSn – A first principles study.
    In: Intermetallics 20/1, S. 33 - 38. (DOI)

  • METZGER, Sebastian J.; HEYMANN, Gunter; HUPPERTZ, Hubert; SCHLEID, Thomas (2012): La[AsO3]: Lanthanum Oxoarsenate(III) with K[ClO3]-Type Crystal Structure.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 638/7-8, S. 1119 - 1122. (DOI) (Weblink)

  • MISHRA, Trinath; HEYMANN, Gunter; HUPPERTZ, Hubert; PÖTTGEN, Rainer (2012): Dimorphism in the REPdZn series.
    In: Intermetallics 20/1, S. 110 - 114. (DOI) (Weblink)

  • NEUMAIR, Stephanie C.; KAINDL, Reinhard; HUPPERTZ, Hubert (2012): The new high-pressure borate Co7B24O42(OH)2 • 2 H2O – Formation of edge-sharing BO4 tetrahedra in a hydrated borate.
    In: Journal Of Solid State Chemistry 185, S. 1 - 9. (DOI) (Weblink)

  • NEUMAIR, Stephanie C.; KAINDL, Richard; HOFFMANN, Rolf-Dieter; HUPPERTZ, Hubert (2012): The new high-pressure borate Cu3B6O12 • H2O.
    In: Solid State Sciences 14, S. 229 - 235. (DOI)

  • NEUMAIR, Stephanie C.; SOHR, Gerhard; VANICEK, Stefan; WURST, Klaus; KAINDL, Reinhard; HUPPERTZ, Hubert (2012): The New High-Pressure Sodium Tetraborate HP-Na2B4O7.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 638/1, S. 81 - 87. (DOI) (Weblink)

  • NUNEZ-DALLOS, Nelson; WURST, Klaus; QUEVEDO, Rodolfo (2012): L-Tyrosine isopropyl ester.
    In: Acta Crystallographica. Section E: Structure Reports Online 68/11, S. o3173. (DOI)

  • OBERHAUSER, Werner; IENCO, Andrea; VIZZA, Francesco; TRETTENBREIN, Barbara; OBERHUBER, Dennis; STRABLER, Christof; ORTNER, Teresa; BRUEGGELLER, Peter (2012): Regioselective Hydromethoxycarbonylation of Terminal Alkynes Catalyzed by Palladium(II)-Tetraphos Complexes.
    In: Organometallics 31, S. 4832 - 4837. (DOI)

  • QUEVEDO, Rodolfo; NUNEZ-DALLOS, Nelson; WURST, Klaus; DUARTE-RUIZ, Alvaro (2012): A structural study of the intermolecular interactions of tyramine in the solid state and in solution.
    In: Journal Of Molecular Structure 1029, S. 175 - 179. (DOI)

  • REITSAMER, Christian; STALLINGER, Silvia; SCHUH, Walter; KOPACKA, Holger; WURST, Klaus; OBENDORF, Dagmar; PERINGER, Paul (2012): Novel access to carbodiphosphoranes in the coordination sphere of group 10 metals: template synthesis and protonation of PCP pincer carbodiphosphorane complexes of C(dppm)2.
    In: Dalton Transactions 41/12, S. 3503 - 3514. (DOI) (Weblink)

  • SOHR, Gerhard; NEUMAIR, Stephanie C.; HUPPERTZ, Hubert (2012): High-pressure Synthesis and Characterization of the Alkali Metal Borate HP-RbB3O5.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 67b, S. 1197 - 1204. (DOI) (Weblink)

  • WURST, Klaus; BUCHMEISER, Michael R. (2012): Bis(1,2-dimethoxyethane)-1κ2O,O′;-3κ2O,O′-tetrakis(μ-1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olato)-1:2κ4O:O;2:3κ4O:O-1,3-dilithium-2-magnesium.
    In: Acta Crystallographica. Section E: Structure Reports Online 68/8, S. m1106. (DOI) (Weblink)

Zeitschriftenbeitrag (anderer)
  • Froschauer, C; Sixta, H; Weber, HK; Laus, G; Kahlenberg, V; Schottenberger, H (2012): A Superior New Route to Methyl Phosphonate-based Ionic Liquids.
    In: Chemistry Letters 41/9, S. 945 - 946. (DOI)

  • HEYMANN, Gunter (2012): Workshop Anorganische Chemie.
    In: Nachrichten aus der Chemie 60/09, S. 949 - 950. (DOI)

Patente

Patent
  • FROSCHAUER, Carmen; SCHOTTENBERGER, Herwig; WEBER, Hedda; SIXTA, Herbert: Compounds for selective sulfur dioxide absorption. European Patent Office, EP 12178765 (2012).

Medienbeiträge

Beitrag in Rundfunk
  • HUPPERTZ, Hubert; BILDSTEIN, Benno: Interview Campusradio.
    In: Campusradio auf Welle 1 vom 27.03.2012. (Weblink)

Publikationen 2011

(Mit-)Herausgeberschaft von Periodika / Buchreihen

Herausgeberschaft von Periodikum / Buchreihe
  • HUPPERTZ, Hubert: Mitglied des Editorial Boards - Reviews in Inorganic Chemistry, 01.01.2011 lfd.

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • ADAMER, Verena; WURST, Klaus; LAUS, Gerhard; SCHOTTENBERGER, Herwig (2011): Crystal structure of 1-heptyl-4-(1H,1H,2H,2H-perfluorooctyl)-1,2,4-triazolium bis(trifluoromethanesulfonyl)imide, [C17H21F13N3][C2F6NO4S2].
    In: Zeitschrift Für Kristallographie - New Crystal Structures 226/2, S. 233 - 236. (DOI)

  • Bauer, Marion; Többens, Daniel M.; Mayer, Erwin; Loerting, Thomas (2011): Pressure-amorphized cubic structure II clathrate hydrate: crystallization in slow motion.
    In: Physical Chemistry Chemical Physics 13, S. 2167 - 2171. (DOI)

  • BOYKO, Teak D.; ZVORISTE, Carmen E.; KINSKI, Isabel; RIEDEL, Ralf; HERING, Stefanie; HUPPERTZ, Hubert; MOEWES, Alexander (2011): Anion ordering in spinel-type gallium oxonitride.
    In: Physical Review B (Condensed Matter) 84/8, S. 085203-1 - 085203-6. (DOI)

  • DUARTE-RUIZ, Alvaro; NUNEZ-DALLOS, Nelson; GARZON-TOVAR, Luis; WURST, Klaus; AVELLA-MORENO, Eliseo; GOMEZ-BAQUERO, Fernando (2011): Synthesis and structure of [Na4(DMSO)15][(I3)3(I)]. Self-assembly of hexacoordinated sodium.
    In: Chemical Communications 47, S. 7110 - 7112. (DOI)

  • EISENSTECKEN, Daniela; ENK, Barbara; KOPACKA, Holger; WURST, Klaus; MÜLLER, Thomas; PEVNY, Florian; WINTER, Rainer F.; BILDSTEIN, Benno (2011): Redox-responsive rhodocenium [O,O]-, [N,O]-, [N,N]-, and [N,C,N]-metalloligands.
    In: European Journal Of Inorganic Chemistry 2011/19, S. 2958 - 2966. (DOI)

  • ELLER, Sylvia; TRETTENBREIN, Barbara; FESSLER, Markus; HARINGER, Stephan; RUGGENTHALER, Martin; GUTMANN, Rene; VAN DER VEER, Wytze E.; KOPACKA, Holger; MÜLLER, Thomas; OBENDORF, Dagmar; BRÜGGELLER, Peter (2011): Surprising photochemical reactivity and visible light-driven energy transfer in heterodimetallic complexes.
    In: Dalton Transactions 40, S. 3815 - 3829. (DOI)

  • FROSCHAUER, Carmen; WURST, Klaus; LAUS, Gerhard; SCHOTTENBERGER, Herwig (2011): Crystal structure of 1,3-bis(trimethylsilyl)imidazolium trifluoromethanesulfonate, (C9H21N2Si2)(CF3SO3).
    In: Zeitschrift Für Kristallographie - New Crystal Structures 226, S. 545 - 546. (Weblink)

  • Herbert, R H; Nowik, I; Kostner, M E; Kahlenberg, V; Kreutz, C; Laus, G; Schottenberger, H (2011): Mössbauer Spectroscopy and X-ray Diffraction Study of 57Fe-Labeled Tetrachloroferrate(III)-Based Magnetic Ionic Liquids.
    In: International Journal Of Molecular Sciences 12, S. 6397 - 6406. (DOI)

  • Hummel, Michael; Froschauer, Carmen; Laus, Gerhard; RÖDER, Thomas; KOPACKA, Holger; HAURU, Lauri K. J.; WEBER, Hedda K.; SIXTA, Herbert; SCHOTTENBERGER, Herwig (2011): Dimethyl phosphorothioate and phosphoroselenoate ionic liquids as solvent media for cellulosic materials.
    In: GREEN CHEMISTRY 13/9, S. 2507 - 2517. (DOI)

  • Kahlenberg, V; Wertl, W; Többens, DM; Schottenberger, H (2011): Structural Investigations and Thermal Behavior of (EMIm)Cr(C2O4)2].2H2O [1-Ethyl-3-metylimidazolium Chromium(III) Dioxalate Dihydrate].
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 637/10, S. 1371 - 1377. (DOI)

  • Laus, G; Kahlenberg, V; Reischl, W; Schottenberger, H (2011): Crystal structure of (E)-2-(1-methoxyimidazol-2-yl)-2-oxoacetaldehyde O-methyl oxime, C7H9N3O3.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 226, S. 623 - 624. (Weblink)

  • Laus, G; Kahlenberg, V; Wurst, K; Nerdinger, S; Schottenberger, H (2011): Synthesis of Substituted Benzoxazolinones by the Curtius Rearrangement: Crystal Structures of Intermediates and By-Products.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 66b, S. 479 - 486. (Weblink)

  • LAUS, Gerhard; HUMMEL, Michael; TÖBBENS, Daniel M.; GELBRICH, Thomas; KAHLENBERG, Volker; WURST, Klaus; GRIESSER, Ulrich J.; SCHOTTENBERGER, Herwig (2011): The 1:1 and 1:2 salts of 1,4-diazabicyclo[2.2.2.]octane and bis (trifluoromethylsulfonyl)amine: thermal behaviour and polymorphism.
    In: CrystEngComm 13/17, S. 5439 - 5446. (DOI)

  • Loerting, Thomas; Bauer, Marion; Kohl, Ingrid; Watschinger, Katrin; Winkel, Katrin; Mayer, Erwin (2011): Cryoflotation: densities of amorphous and crystalline ices.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 115, S. 14167 - 14175. (DOI) (Weblink)

  • Loerting, Thomas; Winkel, Katrin; Seidl, Markus; Bauer, Marion; Mitterdorfer, Christian; Handle, Philip H.; Salzmann, Christoph G.; Mayer, Erwin; Finney, John L.; Bowron, Daniel (2011): How many amorphous ices are there?
    In: Physical Chemistry Chemical Physics 13/19, S. 8783 - 8794. (DOI)

  • Mitterdorfer, Christian; Bauer, Marion; Loerting, Thomas (2011): Clathrate hydrate formation after CO2-H2O vapour deposition.
    In: Physical Chemistry Chemical Physics 13/44, S. 19765 - 19772. (DOI) (Weblink)

  • MORENO-CALVO, Evelyn; MUNTO, Maria; WURST, Klaus; VENTOSA, Nora; MASCIOCCI, Norberto; VECIANA, Jaume (2011): Polymorphs and solvates of nicardipine hydrochloride. Selective stabilization of different diastereomeric racemates.
    In: Molecular Pharmaceutics 8/2, S. 395 - 404. (DOI)

  • Neumair, SC; Perfler, L; Huppertz, H (2011): Synthesis and Characterization of the Manganese Borate alpha-MnB2O2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 66b, S. 882 - 888. (Weblink)

  • NEUMAIR, Stephanie C.; VANICEK, Stefan; KAINDL, Reinhard; TÖBBENS, Daniel M.; MARTINEAU, Charlotte; TAULELLE, Francis; SENKER, Jürgen; HUPPERTZ, Hubert (2011): HP-KB3O5 Highlights the Structural Diversity of Borates: Corner-Sharing BO3/BO4 Groups in Combination with Edge-Sharing BO4 Tetrahedra.
    In: European Journal Of Inorganic Chemistry 2011/27, S. 4147 - 4152. (DOI)

  • NEUMAIR, Stephanie C.; VANICEK, Stefan; KAINDL, Reinhard; TÖBBENS, Daniel M.; WURST, Klaus; HUPPERTZ, Hubert (2011): High-pressure synthesis and crystal structure of the lithium borate HP-LiB3O5.
    In: Journal Of Solid State Chemistry 184/9, S. 2490 - 2497. (DOI)

  • NEUMAIR, Stephanie; KNYRIM, Johanna; OECKLER, Oliver; KAINDL, Reinhard; HUPPERTZ, Hubert (2011): Synthesis and Characterization of a Cubic Iron Hydroxy Boracite.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 66b, S. 107 - 114. (Weblink)

  • OTON, Francisco; PFATTNER, Raphael; OXTOBY, Neil S.; MAS-TORRENT, Marta; WURST, Klaus; FONTRODONA, Xavier; OLIVIER, Yoann; CORNIL, Jerome; VECIANA, Jaume; ROVIRA, Concepcio (2011): Benzodicarbomethoxytetrathiafulvalene Derivatives as Soluble Organic Semiconductors.
    In: JOURNAL OF ORGANIC CHEMISTRY 76/1, S. 154 - 163. (DOI)

  • PITSCHEIDER, Almut; KAINDL, Reinhard; OECKLER, Oliver; HUPPERTZ, Hubert (2011): The Crystal Structure of π-ErBO3: New Single Crystal Data for an Old Problem.
    In: Journal Of Solid State Chemistry 184/1, S. 149 - 153. (DOI)

  • REITSAMER, Christian; SCHUH, Walter; KOPACKA, Holger; WURST, Klaus; ELLMERER, Ernst P.; PERINGER, Paul (2011): The First Carbodiphosphorane Complex with Two Palladium Centers Attached to the CDP Carbon: Assembly of a Single-Stranded di-Pd Helicate by the PCP Pincer ligand C(dppm)2.
    In: Organometallics 30/15, S. 4220 - 4223. (DOI)

  • Seidl, Markus; Elsaesser, Michael S.; Winkel, Katrin; Zifferer, Gerhard; Mayer, Erwin; Loerting, Thomas (2011): Volumetric study consistent with a glass-to-liquid transition in amorphous ices under pressure.
    In: Physical Review B (Condensed Matter) 83/10, S. 100201(R). (DOI)

  • TRETTENBREIN, Barbara; FESSLER, Markus; RUGGENTHALER, Martin; HARINGER, Stephan; OBERHUBER, Dennis; CZERMAK, Georg; BRÜGGELLER, Peter; OBERHAUSER, Werner (2011): First microwave-assisted synthesis of an electron-rich phosphane and its coordination chemistry with platinum(II) and palladium(II).
    In: Inorganica Chimica Acta 375/1, S. 324 - 328. (DOI)

  • Winkel, Katrin; Mayer, Erwin; Loerting, Thomas (2011): Equilibrated high-density amorphous ice and its first-order transition to the low-density form.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 115/48, S. 14141 - 14148. (DOI) (Weblink)

  • ZOU, Yuanlin; WANG, Dongren; WURST, Klaus; KUEHNEL, Christa; REINHARDT, Ingrid; DECKER, Ulrich; GURRAM, Venkatanavarana; CAMADANLI, Sebnem; BUCHMEISER, Michael R. (2011): Group 4 Dimethylsilylenebisamido Complexes Bearing the 6-[2-(Diethylboryl)phenyl]pyrid-2-yl Motif: Synthesis and Use in Tandem Ring-Opening Metathesis/Vinyl-Insertion Copolymerization of Cyclic Olefins with Ethylene.
    In: Chemistry - A European Journal 17/49, S. 13832 - 13846. (DOI)

Zeitschriftenaufsatz (Review)
  • HUPPERTZ, Hubert (2011): New synthetic discoveries via high-pressure solid-state chemistry.
    In: Chemical Communications 47/1, S. 131 - 140. (DOI)

Medienbeiträge

Beitrag in Fernsehen
  • HUPPERTZ, Hubert: Stellungnahme zur Gefährlichkeit von Hg in Energiesparlampen.
    In: Tirol TV vom 06.10.2011. (Weblink)

Publikationen 2010

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Banala, S.; Wurst, K.; Kräutler, B. (2010): 3,5-Dihydro-2H-thieno[2,3-c]pyrrole-1,1-dioxide – A New Simple Pyrrol Unit.
    In: Helvetica Chimica Acta 93/6, S. 1192 - 1198.

  • BENTIVOGLIO, Gino; NERDINGER, Sven; KAHLENBERG, Volker; LAUS, Gerhard; SCHOTTENBERGER, Herwig (2010): Crystal structure of 2-amino-3-bromobenzoic acid, C7H6BrNO2, at 173 K.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 225, S. 471 - 472. (DOI)

  • Bogdan, Anatoli; Tenhu, Heikki; Mayer, Erwin; Molina, Mario J.; Loerting, Thomas (2010): Formation of mixed-phase particles during freezing of polar stratospheric ice clouds.
    In: Nature Chemistry 2, S. 197 - 201. (DOI)

  • Elsaesser, Michael S.; Winkel, Katrin; Mayer, Erwin; Loerting, Thomas (2010): Reversibility and isotope effect of the calorimetric glass-->liquid transition of low-density amorphous ice.
    In: Physical Chemistry Chemical Physics 12/3, S. 708 - 712. (DOI)

  • ENK, Barbara; EISENSTECKEN, Daniela; KOPACKA, Holger; WURST, Klaus; MÜLLER, Thomas; PEVNY, Florian; WINTER, Rainer F.; BILDSTEIN, Benno (2010): Doubly N-Functionalized Pentafulvenes and Redox-Responsive [N,N]- and [N,C,N]-Pincer Bis(imidoyl)pentamethylruthenocene Metalloligands.
    In: Organometallics 29, S. 3169 - 3178. (DOI)

  • FESSLER, Markus; CZERNAK, Georg; ELLER, Sylvia; TRETTENBREIN, Barbara; HARINGER, Stephan; OBERHAUSER, Werner; BRÜGGELLER, Peter (2010): Unusual ligand design: A platinum(II) mediated [2+2] photocycloaddition followed by nickel(II) induced methoxyactivation.
    In: Inorganica Chimica Acta 363, S. 2001 - 2008.

  • FROSCHAUER, Carmen; HIMMER, Christian; WURST, Klaus; LAUS, Gerhard; SCHOTTENBERGER, Herwig (2010): Crystal structure of sodium O,Se-dimethyl selenophosphate, Na[PO2(OCH3)(SeCH3)].
    In: Zeitschrift Für Kristallographie - New Crystal Structures 225, S. 569 - 570. (DOI)

  • FROSCHAUER, Carmen; WURST, Klaus; LAUS, Gerhard; NAUER, Gerhard; SCHOTTENBERGER, Herwig (2010): Crystal structure of bis(1-ethyl-3-methylimidazol-2-ylidene)silver(I) tetracyanoborate.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 225, S. 377 - 378. (DOI)

  • GRASER, Markus; KOPACKA, Holger; WURST, Klaus; BILDSTEIN, Benno (2010): Crystal structure of bis(2,6-dimethylphenyl)-((Z)-1-pyridin-2-yl)-prop-1-en-2-yl)amido(2,6-dimethylphenylimido)zirconium(IV)—tetrahydrofuran (1:2), Zr(C40H43N5) · 2C4H8O.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 225, S. 673 - 675. (Weblink)

  • HABERER, Almut; ENDERS, Michael; KAINDL, Reinhard; HUPPERTZ, Hubert (2010): High-pressure Synthesis and Characterization of the Fluoride Borate Tm5(BO3)2F9.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 65b, S. 1213 - 1218. (Weblink)

  • HABERER, Almut; HUPPERTZ, Hubert (2010): Orthorhombic HP-PrO2 – High-Pressure Synthesis and Crystal Structure.
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 636/2, S. 363 - 367. (DOI)

  • HABERER, Almut; KAINDL, Reinhard; HUPPERTZ, Hubert (2010): Gd4B4O11F2: Synthesis and crystal structure of a rare-earth fluoride borate, exhibiting a new “fundamental building block” in borate chemistry.
    In: Journal Of Solid State Chemistry 183/2, S. 471 - 478. (DOI)

  • HABERER, Almut; KAINDL, Reinhard; HUPPERTZ, Hubert (2010): Synthesis and Crystal Structure of the Praseodymium Orthoborate lambda-PrBO3.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 65b, S. 1206 - 1212. (Weblink)

  • HABERER, Almut; KAINDL, Reinhard; HUPPERTZ, Hubert (2010): The first praseodymium fluoride borate Pr4B3O10F – High-pressure synthesis and characterization.
    In: Solid State Sciences 12/4, S. 515 - 521. (DOI)

  • HABERER, Almut; KAINDL, Reinhard; KONZETT, Jürgen; GLAUM, Robert; HUPPERTZ, Hubert (2010): Synthesis of Er5(BO3)2F9 and Properties of RE5(BO3)2F9 (RE = Er, Yb).
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 636, S. 1326 - 1332. (DOI)

  • HABERER, Almut; KAINDL, Reinhard; OECKLER, Oliver; HUPPERTZ, Hubert (2010): A new structure type of RE4B4O11F2: High-pressure synthesis and crystal structure of La4B4O11F2.
    In: Journal Of Solid State Chemistry 183/9, S. 1970 - 1979. (DOI)

  • HERING, Stefanie A.; HABERER, Almut; KAINDL, Reinhard; HUPPERTZ, Hubert (2010): High-pressure synthesis and crystal structure of the new holmium oxoborate Ho31O27(BO3)3(BO4)6.
    In: Solid State Sciences 12, S. 1993 - 2002. (DOI)

  • HUMMEL, Michael; LAUS, Gerhard; NERDINGER, Sven; SCHOTTENBERGER, Herwig (2010): Improved synthesis of 3-nitrosalicylic acid.
    In: SYNTHETIC COMMUNICATIONS 40, S. 3353 - 3357. (DOI)

  • Laus, G; Wurst, K; Kahlenberg, V; Kopacka, H; Kreutz, C; Schottenberger, H (2010): N-Heterocyclic Carbene (NHC) Derivates of 1,3-Di(benzyloxy)imidazolium Salts.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 65b, S. 776 - 782. (Weblink)

  • LAUS, Gerhard; KAHLENBERG, Volker; SCHOTTENBERGER, Herwig (2010): Crystal structure of 1,3-diaminoimidazolium hexafluorophosphate, [C3H7N4]PF6.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 225, S. 463 - 464. (DOI)

  • LAUS, Gerhard; KAHLENBERG, Volker; SCHOTTENBERGER, Herwig (2010): Crystal structure of 1,3-di(benzyloxy)imidazolium bromide, [C17H17N2O2]Br.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 225, S. 759 - 760. (Weblink)

  • LAUS, Gerhard; WURST, Klaus; NERDINGER, Sven; SCHOTTENBERGER, Herwig (2010): Crystal structure of (R)-2-((6-(3-(1-(2-cyanobenzyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)aminopiperidin-1-yl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl)benzonitrile, C31H30N8O4.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 225, S. 756 - 758. (Weblink)

  • NEUMAIR, Stephanie C.; KAINDL, Reinhard; HUPPERTZ, Hubert (2010): Synthesis and Crystal Structure of the High-pressure Cobalt Borate HP-CoB2O4.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 65b, S. 1311 - 1317. (Weblink)

  • NEUMAIR, Stephanie C.; KNYRIM, Johanna S.; OECKLER, Oliver; GLAUM, Robert; KAINDL, Reinhard; STALDER, Roland; HUPPERTZ, Hubert (2010): Intermediate States on the Way to Edge-Sharing BO4 Tetrahedra in M6B22O39•H2O (M = Fe, Co).
    In: Chemistry - A European Journal 16/46, S. 13659 - 13670. (DOI)

  • PITSCHEIDER, Almut; ENDERS, Michael; HUPPERTZ, Hubert (2010): RE4B4O11F2 (RE = Eu, Dy): New Isotypic Phases to the Fluoride Borate Gd4B4O11F2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 65b, S. 1439 - 1444. (Weblink)

  • ROBIN, Abel; IAVICOLI, Patrizia; WURST, Klaus; DYER, Matthew S.; HAQ, Sam; AMABILINO, David B.; RAVAL, Rasmita (2010): A Racemic Conglomerate Nipped in the Bud: A Molecular View of Eantiomer Cross-Inhibition of Conglomerate Nucleation at a Surface.
    In: Crystal Growth & Design 10/10, S. 4516 - 4525. (DOI)

  • ROQUES, Nans; DOMINGO, Neus; MASPOCH, Daniel; WURST, Klaus; ROVIRA, Concepcio; TEJADA, Javier; RUIZ-MOLINA, Daniel; VECIANA, Jaume (2010): Metal-Radical Chains Based on Polychlorotriphenylmethyl Radicals: Synthesis, Structure, and Magnetic Properties.
    In: INORGANIC CHEMISTRY 49, S. 3482 - 3488. (DOI)

  • SPIELDENER, Stefan; WURST, Klaus; STADLWIESER, Josef; ELLMERER, Ernst (2010): Crystal structure of 1-(4-fluorophenyl)chromeno[4,3-c]pyrazol-4(1H)-one, C16H9FN2O2.
    In: Zeitschrift Für Kristallographie - New Crystal Structures 225/2, S. 385 - 386. (Weblink)

  • WANG, Dongren; WURST, Klaus; BUCHMEISER, Michael R. (2010): Cationic versus Neutral Ru(II)-N-Heterocyclic Carbene Complexes as Latent Precatalysts for the UV-Induced Ring-Opening Metathesis Polymerization.
    In: Chemistry - A European Journal 16/43, S. 12928 - 12934. (DOI)

Sammelbandaufsatz (Originalarbeit)
  • HUMMEL, Michael; LAUS, Gerhard; SCHWÄRZLER, Alexander; BENTIVOGLIO, Gino; RUBATSCHER, Egon; KOPACKA, Holger; WURST, Klaus; KAHLENBERG, Volker; GELBRICH, Volker; GRIESSER, Ulrich J.; RÖDER, Thomas; WEBER, Hedda K.; SCHOTTENBERGER, Herwig; SIXTA, Herbert (2010): Non-Halide Ionic Liquids for Solvation, Extraction, and Processing of Cellulosic Materials.
    In: LIEBERT, Tim F.; HEINZE, Thomas J.; EDGAR, Kevin J.: Cellulose Solvents: For Analysis, Shaping and Chemical Modification. Washington, D.C.: American Chemical Society (= ACS Symposium Series, 1033), ISBN 9780841200067, S. 229 - 259. (DOI)

Beitrag in Proceedingsband (Abstract)
  • Adamer, V.; Gabl, M.; Griesser, U.J.; Schottenberger, H. (2010): Characterization of Ionic Liquids by Sorption Studies.
    In: Proceedings of the11th International Conference on Pharmacy & Applied Physical Pharmacy (PhandTA 11). Innsbruck: Eigenverlag - Universität Innsbruck.

Patente

Patent
  • LUDESCHER, Johannes; WIESER, Josef; LAUS, Gerhard: Process for the preparation of alogliptin and its benzoate salts. World Intellectual Property Organization, WO 2010072680 (2010).




Institut für Allgemeine, Anorganische und Theoretische Chemie, Bereich Theoretische Chemie

Publikationen 2017

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Ahammer, Linda; Grutsch, Sarina; Kamenik, Anna S.; Liedl, Klaus R.; Tollinger, Martin (2017): Structure of the Major Apple Allergen Mal d 1.
    In: Journal of Agricultural and Food Chemistry 65/8, S. 1606 - 1612. (DOI) (Weblink)

  • Fuchs, Julian E.; Schilling, Oliver; Liedl, Klaus R (Ahead of print): Determinants of Macromolecular Specificity from Proteomics-Derived Peptide Substrate Data.
    In: CURRENT PROTEIN & PEPTIDE SCIENCE 17, S. 1 - 9. (DOI) (Weblink)

  • Hoffmann, Anja; Richter, Martina; Von Grafenstein, Susanne; Walther, Elisabeth; Xu, Zhongli; Schuhmann, Lilia; Grienke, Ulrike; Mair, Christina E.; Kramer, Chistian; Rollinger, Judith M.; Liedl, Klaus R.; Schmidtke, Michaela; Kirchmair, Johannes (2017): Discovery and Characterization of Diazenylaryl Sulfonic Acids as Inhibitors of Viral and Bacterial Neuraminidases.
    In: Frontiers in Microbiology 8, Article 205. (DOI) (Weblink)

  • Rossi, Daniela; Rui, Marta; Di Giacomo, Marcello; Schepmann, Dirk; Wünsch, Bernhard; Monteleone, Stefania; Liedl, Klaus R; Collina, Simona (2017): Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines.
    In: Bioorganic & Medicinal Chemistry 25/1, S. 11 - 19. (DOI)

  • Schauperl, Michael; Czodrowski, Paul; Fuchs, Julian E.; Huber, Roland G.; Waldner, Birgit J.; Podewitz, Maren; Kramer, Christian; Liedl, Klaus R (2017): Binding Pose Flip Explained via Enthalpic and Entropic Contributions.
    In: Journal of Chemical Information and Modeling 57/2, S. 345 - 354. (DOI) (Weblink)

  • Schuler, M.J.; Hofer, T.S.; Huck, C.W. (2017): Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute–solvent motifs.
    In: Physical Chemistry Chemical Physics 19, S. 11990 - 12001. (DOI)

  • Vitzthum, Daniela; Schauperl, Michael; Liedl, Klaus R.; Huppertz, Hubert (2017): High-pressure synthesis and crystal structure of In3B5O12.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 72/1, S. 69 - 76. (DOI)

Publikationen 2016

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Abbasi, SumraWajid; Raza, Saad; Azam, Seyed Sikander; Liedl, Klaus R.; Fuchs, Julian E. (2016): Interaction mechanisms of a melatonergic inhibitor in the melatonin synthesis pathway.
    In: Journal of Molecular Liquids 221, S. 507 - 517. (DOI) (Weblink)

  • Braun, D.E.; Gelbrich, T.; Wurst, K.; Griesser, U.J. (2016): Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder and Stoichiometric 0.8-Hydrate.
    In: Crystal Growth & Design 16/6, S. 3480 - 3496. (DOI) (Weblink)

  • Glätzle, Matthias; Schauperl, Michael; Hejny, Clivia; Tribus, Martina; Liedl, Klaus R.; Huppertz, Hubert (2016): Orthorhombic HP-REOF (RE = Pr, Nd, Sm – Gd) – High-Pressure Syntheses and Single-Crystal Structures (RE = Nd, Sm, Eu).
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/20, S. 1134 - 1142. (DOI)

  • Hitzenberger, Manuel; Hofer, Thomas S. (2016): The influence of metal-ion binding on the structure and surface composition of Sonic Hedgehog: a combined classical and hybrid QM/MM MD study.
    In: Physical Chemistry Chemical Physics 18/32, S. 22254 - 22265. (DOI)

  • Hitzenberger, Manuel; Ratanasak, Manussada; Parasuk, Vudhichai; Hofer, Thomas S. (2016): Optimizing link atom parameters for DNA QM/MM simulations.
    In: Theoretical Chemistry Accounts 135, Nr. 47. (DOI)

  • Kamenik, Anna S.; Kahler, Ursula; Fuchs, Julian E.; Liedl, Klaus R. (2016): Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.
    In: Journal of Chemical Theory and Computation 12/8, S. 3449 - 3455. (DOI) (Weblink)

  • Kramer, Christian; Mochalski, Pawel; Unterkofler, Karl; Agapiou, Agapios; Ruzsanyi, Veronika; Liedl, Klaus R. (2016): Prediction of blood:air and fat:air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis.
    In: Journal of Breath Research 10/1, No. 017103. (DOI) (Weblink)

  • Kuenzer, Ulrich; Sorarù, Jan-Andrè; Hofer, Thomas S. (2016): Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems.
    In: Physical Chemistry Chemical Physics 18/46, S. 31521 - 31533. (DOI)

  • Laffleur, F.; Bacher, L.; Vanicek, S.; Menzel, C.; Muhammad, I. (2016): Next generation of buccadhesive excipient: Preactivated carboxymethyl cellulose.
    In: International Journal of Pharmaceutics 500/1-2, S. 120 - 127. (DOI) (Weblink)

  • Li, Ch.; Wurst, K.; Jockusch, St.; Gruber, K.; Podewitz, M.; Liedl, K. R.; Kräutler, B. (2016): Chlorophyll-Derived Yellow Phyllobilins of Higher Plants are Medium-Responsive, Chiral Photoswitches.
    In: Angewandte Chemie International Edition 55/51, S. 15760 - 15765. (DOI) (Weblink)

  • Löffler, Johannes R.; Ehmki, Emanuel S.R.; Fuchs, Julian E.; Liedl, Klaus R. (2016): Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design.
    In: Journal of Computer-Aided Molecular Design 30/5, S. 391 - 400. (DOI) (Weblink)

  • Machado, Y.; Freier, R.; Scheiblhofer, S.; Thalhamer, T.; Mayr, M.; Briza, P.; Grutsch, S.; Ahammer, L.; Fuchs, J.; Wallnöfer, H.; Isakovic, A.; Kohlbauer, V.; Hinterholzer, A.; Steiner, M.; Danzer, M.; Horejs-Hoeck, J.; Ferreira, F.; Liedl, KR.; Tollinger, M.; Lackner, P.; Johnson, CM.; Brandstetter, H.; Thalhamer, J.; Weiss, R. (2016): Fold-stability during endolysosomal acidification is a key factor for allergenicity and immunogenicity of the major birch pollen allergen.
    In: JOURNAL OF ALLERGY AND CLINICAL IMMUNOLOGY 137/5, S. 1525 - 1534. (DOI) (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2016): Zinc-and copper-porphyrins in aqueous solution–two similar complexes with strongly contrasting hydration.
    In: Molecular BioSystems 12/7, S. 2288 - 2295. (DOI)

  • Reintjes, Anja; Fuchs, Julian E.; Kremser, Leopold; Lindner, Herbert H.; Liedl, Klaus R.; Huber, Lukas A.; Valovka, Taras (2016): Asymmetric arginine dimethylation of RelA provides a repressive mark to modulate TNFα/NF-κB response.
    In: Proceedings of the National Academy of Sciences 113/16, S. 4326 - 4331. (DOI) (Weblink)

  • Saleh, Muhammad; Hofer, Thomas S. (2016): Structure and dynamics of Ni 2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study.
    In: Chemical Physics Letters 661, S. 274 - 278. (DOI)

  • Schauperl, Michael; Podewitz, Maren; Waldner, Birgit J.; Liedl, Klaus R. (2016): Enthalpic and Entropic Contributions to Hydrophobicity.
    In: Journal of Chemical Theory and Computation 12/9, S. 4600 - 4610. (DOI) (Weblink)

  • Scherl, M.; Müller, Th.; Kreutz, C.; Huber, R.G.; Zass, E.; Liedl, K.; Kräutler, B. (2016): Chlorophyll Catabolites in Fall Leaves of the Wych Elm Tree Present a Novel Glycosylation Motif.
    In: Chemistry - A European Journal 22/28, S. 9498 - 9503. (DOI) (Weblink)

  • Tirler, Andreas O.; Hofer, Thomas S. (2016): The structural influence of Ca 2+ counter-ions on uranyl (vi) tricarbonate in aqueous solution.
    In: Dalton Transactions 45/12, S. 4983 - 4988. (DOI)

  • VITZTHUM, Daniela; SCHAUPERL, Michael; STRABLER, Christof M.; BRÜGGELLER, Peter; LIEDL, Klaus R.; GRIESSER, Ulrich J.; HUPPERTZ, Hubert (2016): New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic Activity.
    In: INORGANIC CHEMISTRY 55, S. 676 - 681. (DOI) (Weblink)

  • Waldner, Birgit J.; Fuchs, Julian E.; Huber, Roland G.; von Grafenstein, Susanne; Schauperl, Michael; Kramer, Christian; Liedl, Klaus R. (2016): Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 120/2, S. 299 - 308. (DOI) (Weblink)

  • Waldner, Birgit J.; Fuchs, Julian E.; Schauperl, Michael; Kramer, Christian; Liedl, Klaus R. (2016): Protease Inhibitors in View of Peptide Substrate Databases.
    In: Journal of Chemical Information and Modeling 56/6, S. 1228 - 1235. (DOI)

  • Wang, Yin; Gkeka, Paraskevi; Fuchs, Julian E.; Liedl, Klaus R.; Cournia, Zoe (2016): DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations.
    In: BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES 1858/11, S. 2846 - 2857. (DOI) (Weblink)

  • Xu, Zhongli; von Grafenstein, Susanne; Walther, Elisabeth; Fuchs, Julian E.; Liedl, Klaus R.; Sauerbrei, Andreas; Schmidtke, Michaela (2016): Sequence diversity of NanA manifests in distinct enzyme kinetics and inhibitor susceptibility.
    In: Scientific Reports 6, Article No. 25169. (DOI) (Weblink)

Patente

Patent
  • Albertini, E.; Mayr, E.; Taferner, A.; Pircher, H.; Jansen-Duerr, P.; von Grafenstein, S.; Kramer, C.; Liedl, K. R.; Diener, T.; Metzger, C.: Uses of FAHD1. World Intellectual Property Organization, WO 2016/066849 A1 (2016).

Publikationen 2015

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Anusha, Sebastian; Sinha, Ameya; Babu Rajeev, C. P.; Chu, Trang T. T.; Mathai, Jessin; Ximei, Huang; Fuchs, Julian E.; Shivananju, Nanjundaswamy; Bender, Andreas; Preiser, Peter Rainer; Rangappa, Kanchugarakoppal S.; Basappa, X; Chandramohandas, Rajesh (2015): Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials.
    In: ORGANIC & BIOMOLECULAR CHEMISTRY 13/43, S. 10681 - 10690. (DOI)

  • Bublin, Merima; Kostadinova, Maria; Fuchs, Julian E.; Ackerbauer, Daniela; Moraes, Adolfo H.; Almeida, Fabio C. L.; Lengger, Nina; Hafner, Christine; Ebner, Christof; Radauer, Christian; Liedl, Klaus R.; Valente, Ana Paula; Breiteneder, Heimo (2015): A Cross-Reactive Human Single-Chain Antibody for Detection of Major Fish Allergens, Parvalbumins, and Identification of a Major IgE-Binding Epitope.
    In: PLoS One 10/11, S. e0142625. (DOI)

  • Canaval, Lorenz R.; Hadisaputra, Saprizal; Hofer, Thomas S. (2015): Remarkable Conformational Flexibility of Aqueous 18-Crown-6 and its Strontium (II) Complex-Ab initio Molecular Dynamics Simulations.
    In: Physical Chemistry Chemical Physics 17/25, S. 16359 - 16366. (DOI)

  • Canaval, Lorenz R.; Passler, Peter P.; Rode, Bernd M. (2015): The hydration properties of Gd (III) and Tb (III): An ab initio quantum mechanical molecular dynamics study.
    In: Chemical Physics Letters 625, S. 116 - 120. (DOI)

  • Canaval, Lorenz R.; Rode, Bernd M. (2015): The hydration properties of Eu(II) and Eu(III): An ab initio quantum mechanical molecular dynamics study.
    In: Chemical Physics Letters 618, S. 78 - 82. (DOI)

  • Dao-Huy, T.; Waldner, Birgit J.; Wimmer, Laurin; Schnürch, Michael; Mihovilovic, Marko D. (2015): Synthesis of endo- and exo-N-Protected 5-Arylated 2-Aminothiazoles through Direct Arylation: An Efficient Route to Cell Differentiation Accelerators.
    In: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2015/21, S. 4765 - 4771. (DOI)

  • Eklund, Lars; Hofer, Thomas S.; Persson, Ingmar (2015): Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS.
    In: Dalton Transactions 44/4, S. 1816 - 1828. (DOI)

  • Fuchs, Julian E.; Huber, Roland G.; Waldner, Birgit J.; Kahler, Ursula; von Grafenstein, Susanne; Kramer, Christian; Liedl, Klaus R. (2015): Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin.
    In: PLoS One 10/10, No. e0140713. (DOI)

  • Fuchs, Julian E.; Waldner, Birgit J.; Huber, Roland G.; von Grafenstein, S.; Kramer, Christian; Liedl, Klaus R. (2015): Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding.
    In: Journal of Chemical Theory and Computation 11/3, S. 851 - 860. (DOI)

  • Fuchs, Julian E.; Wellenzohn, Bernd; Weskamp, Nils; Liedl, Klaus R. (2015): Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications.
    In: Journal of Chemical Information and Modeling 55/11, S. 2315 - 2323. (DOI)

  • Hitzenberger, Manuel; Hofer, Thomas S (2015): Probing the range of applicability of structure‐and energy‐adjusted QM/MM link bonds.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 36/26, S. 1929 - 1939. (DOI)

  • Hofer, Thomas S.; Tirler, Andreas O. (2015): Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces.
    In: Journal of Chemical Theory and Computation 11/12, S. 5873 - 5887. (DOI)

  • Huber, Roland G.; Eibl, Clarissa; Fuchs, Julian E. (2015): Intrinsic Flexibility of NLRP Pyrin Domains is a Key Factor in their Conformational Dynamics, Fold Stability and Dimerization.
    In: Protein Science 24/2, S. 174 - 181. (DOI) (Weblink)

  • Ikram, Muhammad; Rehman, Sadia; Khan, Ajmal; Baker, Robert J.; Hofer, Thomas S.; Fazle, Subhan; Qyaum, Mughal; Schulzke, Carola (2015): Synthesis, characterization, antioxidant and selective xanthine oxidase inhibitory studies of transition metal complexes of novel amino acid bearing Schiff base ligand.
    In: Inorganica Chimica Acta 428, S. 117 - 126. (DOI) (Weblink)

  • Kramer, Christian; Fuchs, Julian E.; Liedl, Klaus R. (2015): Strong Nonadditivity as a Key Structure–Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts.
    In: Journal of Chemical Information and Modeling 55/3, S. 483 - 494. (DOI)

  • Kramer, Christian; Podewitz, Maren; Ertl, Peter; Liedl, Klaus R. (2015): Unique Macrocycles in the Taiwan Traditional Chinese Medicine Database.
    In: Planta Medica 81/6, S. 459 - 466. (DOI)

  • Lutz, O.M.D.; Rode, B.M.; Bonn, G.K.; Huck, C.W. (2015): The performance of RI-MP2 based potential energy surfaces in a vibrational self-consistent field treatment.
    In: Chemical Physics Letters 619, S. 66 - 70. (DOI)

  • Messner, Christoph B.; Bonn, Gunther K.; Hofer, Thomas S. (2015): QM/MM MD simulations of La(III)-phosphopeptide complexes.
    In: Molecular BioSystems 11/1, S. 232 - 238. (DOI)

  • ORTNER, Teresa; SCHAUPERL, Michael; WURST, Klaus; HOFER, Thomas S.; HUPPERTZ, Hubert (2015): Synthesis and characterization of a disordered variant of KB5O7(OH)2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70/9, S. 649 - 658. (DOI)

  • Passler, Peter P.; Rode, Bernd M. (2015): The properties of trivalent praseodymium, neodymium, promethium and samarium ions in water: A quantum mechanical molecular dynamics study.
    In: Chemical Physics Letters 642, S. 12 - 16. (DOI) (Weblink)

  • Passler, Peter P.; Rode, Bernd M. (2015): Thulium(III) and ytterbium(III) in aqueous solution ab initio quantum mechanical charge field molecular dynamics studies.
    In: Chemical Physics Letters 638, S. 128 - 132. (DOI)

  • Pinggera, A; Lieb, A; Benedetti, B; Lampert, M; Monteleone, S; Liedl, KR; Tuluc, P; Striessnig, J (2015): CACNA1D de novo mutations in autism spectrum disorders activate Cav1.3 L-type Ca2+ channels.
    In: BIOLOGICAL PSYCHIATRY 77/9, S. 816 - 822. (DOI) (Weblink)

  • Pircher, Haymo; von Grafenstein, S; Diener, Thomas; Metzger, Christina; Albertini, Eva; Taferner, Andrea; Unterluggauer, Hermann; Kramer, C; Liedl, KR; Jansen-Dürr, Pidder (2015): Identification of FAH Domain-containing Protein 1 (FAHD1) as Oxaloacetate Decarboxylase.
    In: Journal of Biological Chemistry 290/11, S. 6755 - 6762. (DOI)

  • Prasetyo, Niko; Canaval, Lorenz R.; Wijaya, Karna; Armunanto, Ria (2015): Lithium(I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation study.
    In: Chemical Physics Letters 619, S. 158 - 162. (DOI) (Weblink)

  • Pummer, B. G.; Budke, C.; Augustin-Bauditz, S.; Nidermeier, D.; Felgitsch, L.; Kampf, C.J.; Huber, R.G.; Liedl, K.R.; Loerting, T.; Moschen, T.; Schauperl, M.; Tollinger, M.; Morris, C.E.; Wex, H.; Grothe, H.; Pöschl, U.; Koop, T.; Fröhlich-Nowoisky, J. (2015): Ice nucleation by water-soluble macromolecules.
    In: Atmospheric Chemistry and Physics 15, S. 4077 - 4091. (DOI) (Weblink)

  • RICHTER, M.; SCHUMANN, L.; WALTHER, E.; HOFFMANN, A.; BRAUN, H.; GRIENKE, U.; ROLLINGER, J.M.; VON GRAFENSTEIN, S.; LIEDL, K.R.; KIRCHMAIR, J.; WUTZLER, P.; SAUERBREI, A.; SCHMIDTKE, M. (2015): Complementary Assays Helping to Overcome Challenges for Identifying Neuraminidase Inhibitors.
    In: Future Virology 10/2, S. 77 - 88. (Weblink)

  • Schauperl, Michael; Fuchs, Julian E.; Waldner, Birgit J.; Huber, Roland G.; Kramer, Christian; Liedl, Klaus R (2015): Characterizing Protease Specificity: How Many Substrates Do We Need?
    In: PLoS One 10/11, No. e0142658. (DOI) (Weblink)

  • SOHR, Gerhard; CIAGHI, Nina; SCHAUPERL, Michael; WURST, Klaus; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): High-Pressure Synthesis of Cd(NH3)2[B3O5(NH3)]2: Pioneering the Way to the Substance Class of Ammine Borates.
    In: Angewandte Chemie International Edition 54/21, S. 6360 - 6363. (DOI)

  • SOHR, Gerhard; FALKOWSKI, Viktoria; SCHAUPERL, Michael; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): Structure, Thermal Behavior, and Vibrational Spectroscopy of the Silver Borate AgB3O5.
    In: European Journal Of Inorganic Chemistry 2015/3, S. 527 - 533. (DOI)

  • Taferner, Andrea; Pircher, Haymo; Koziel, Rafal; von Grafenstein, Susanne; Baraldo, Giorgia; Palikaras, Konstantinos; Liedl, Klaus R.; Tavernarakis, Nektarios; Jansen-Dürr, Pidder (2015): FAH domain containing protein 1 (FAHD-1) is required for mitochondrial function and locomotion activity in C. elegans.
    In: PLoS One 10/8, No. e0134161. (DOI) (Weblink)

  • Tirler, Andreas O.; Hofer, Thomas S. (2015): A Comparative Study of [CaEDTA]2- and [MgEDTA]2-: Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 119/27, S. 8613 - 8622. (DOI) (Weblink)

  • Tirler, Andreas O.; Passler, Peter P.; Rode, Bernd M. (2015): The lanthanoid hydration properties beyond the ‘Gadolinium Break’: Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study.
    In: Chemical Physics Letters 635, S. 120 - 126. (DOI)

  • Tirler, Andreas O.; Persson, Ingmar; Hofer, Thomas S.; Rode, Bernd M. (2015): Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study.
    In: INORGANIC CHEMISTRY 54/12, S. 10335 - 10341. (DOI)

  • VON GRAFENSTEIN, S.; WALLNÖFER, H.G.; KIRCHMAIR, J.; FUCHS, J.E.; HUBER, R.G.; SCHMIDTKE, M.; SAUERBREI, A.; ROLLINGER, J.M.; LIEDL, K.R. (2015): Interface Dynamics Explain Assembly Dependency of Influenza Neuraminidase Catalytic Activity.
    In: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 33/1, S. 104 - 120. (DOI) (Weblink)

  • WALTHER, E.; RICHTER, M.; XU, Z.; KRAMER, C.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; GRIENKE, U.; ROLLINGER, J.M.; LIEDL, K.R.; SLEVOGT, H.; SAUERBREI, A.; SALUZ, H.P.; PFISTER, W.; SCHMIDTKE, M. (2015): Antipneumococcal activity of neuraminidase inhibiting artocarpin.
    In: International Journal of Medical Microbiology 305/3, S. 289 - 297. (DOI)

  • Wiedemair, Martin J.; Hitzenberger, M.; Hofer, Thomas S. (2015): Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction.
    In: Physical Chemistry Chemical Physics 17/16, S. 10934 - 10943. (DOI) (Weblink)

Zeitschriftenbeitrag (Nachdruck)
  • SOHR, Gerhard; CIAGHI, Nina; SCHAUPERL, Michael; WURST, Klaus; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): Hochdrucksynthese von Cd(NH3)2[B3O5(NH3)]2: ein grundlegender Weg in die Substanzklasse der Amminborate.
    In: Angewandte Chemie 127/21, S. 6458 - 6461. (DOI)

Sammelbandaufsatz (Originalarbeit)
  • Hofer, Thomas S. (2015): Probing Proton Transfer Reactions in Molecular Dynamics—A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models.
    In: Rivail, Jean-Lois; Ruiz-Lopez, Manuel; Assfeld, Xavier: Quantum Modeling of Complex Molecular Systems. Cham: Springer International Publishing (= Challenges and Advances in Computational Chemistry and Physics, 21), ISBN 978-3-319-21625-6, S. 115 - 134. (DOI)

  • Kuenzer, U; Husty, M. (2015): Joint Trajectory Optimization Using All Solutions of Inverse Kinematics of General 6-R Robots.
    In: Ceccarelli, Marco; Hernandez, Eusebio (Eds.): Multibody Mechatronic Systems. Proceedings of the MUSME Conference held in Huatulco, Mexico, October 21-24, 2014. Dordrecht - Heidelberg - London - New York - Berlin: Springer (= Mechanism and Machine Science, 25), ISBN 978-3-319-09857-9, S. 423 - 432. (DOI) (Weblink)

Publikationen 2014

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Ackaert, Chloe; Kofler, Stefan; Horejs-Hoeck, Jutta; Zulehner, Nora; Asam, Claudia; von Grafenstein, Susanne; Fuchs, Julian E.; Briza, Peter; Liedl, Klaus R.; Bohle, Barbara; Ferreira, Fatima; Brandstetter, Hans; Oostingh, Gertie J.; Duschl, Albert (2014): The Impact of Nitration on the Structure and Immunogenicity of the Major Birch Pollen Allergen Bet v 1.0101.
    In: PLoS One 9/8, No. e104520. (DOI)

  • Bhattacharjee, A.; Weiss, A. K. H; Artero, V.; Field, Martin J.; Hofer, Thomas S. (2014): Electronic Structure and Hydration of Tetramine Cobalt Hydride Complexes.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/20, S. 5551 - 5561. (DOI)

  • Bren, Urban; Fuchs, Julian E.; Oostenbrink, Chris (2014): Cooperative Binding of Aflatoxin B1 by Cytochrome P450 3A4: A Computational Study.
    In: CHEMICAL RESEARCH IN TOXICOLOGY 27/12, S. 2136 - 2147. (DOI)

  • Canaval, L.R.; Lutz, O.M.D.; Weiss, A. K. H.; Huck, C.W.; Hofer, T. (2014): A Dissociative Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation and Infrared Experiments Reveal Characteristics of the Strongly Hydrolytic Arsenic(III).
    In: INORGANIC CHEMISTRY 53/22, S. 11861 - 11870. (DOI)

  • Eklund, L.; Hofer, Thomas S.; Weiss, Alexander K. H.; Tirler, Andreas O.; Persson, Ingmar (2014): Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering.
    In: Dalton Transactions 43/33, S. 12711 - 12720. (DOI)

  • Fuchs, Julian E.; Fuchs, Dietmar; Liedl, Klaus R. (2014): Dynamic regulation of phenylalanine hydroxylase.
    In: Pteridines 25/2, S. 33 - 39. (DOI)

  • Fuchs, Julian E.; von Grafenstein, Susanne; Huber, Roland G.; Wallnoefer, Hannes G.; Liedl, Klaus R. (2014): Specificity of a protein-protein interface: Local dynamics direct substrate recognition of effector caspases.
    In: PROTEINS-STRUCTURE FUNCTION AND GENETICS 82/4, S. 546 - 555. (DOI) (Weblink)

  • Grafenstein, S; Fuchs, JE; Huber, MM; Bassi, A; Lacetera, A; Ruzsanyi, V; Troppmair, J; Amann, A; Liedl, K (2014): Precursors for cytochrome P450 profiling breath tests from an in silico screening approach.
    In: Journal of Breath Research 8/4, No. 046001. (DOI)

  • GRIENKE, U.; BRAUN, H.; SEIDEL, N.; KIRCHMAIR, J.; RICHTER, M.; KRUMBHOLZ, A.; VON GRAFENSTEIN, S.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2014): Computer-Guided Approach to Access the Anti-influenza Activity of Licorice Constituents.
    In: Journal of Natural Products 77/3, S. 563 - 570. (DOI)

  • Grutsch, S.; Fuchs, JE; Freier, R.; Kofler, S.; Bibi, M.; Asam, C.; Wallner, M.; Ferreira, F.; Brandstetter, H.; Liedl, K.; Tollinger, M. (2014): Ligand binding modulates structural dynamics and compactness of the major birch pollen allergen.
    In: BIOPHYSICAL JOURNAL 107/12, S. 2963 - 2972. (DOI)

  • Hadisaputra, Saprizal; Canaval, Lorenz R.; Pranowo, Harno D.; Armunanto, Ria (2014): Theoretical study of substituent effects on Cs+/Sr2+–dibenzo-18-crown-6 complexes.
    In: Monatshefte für Chemie - Chemical Monthly 145/5, S. 737 - 745. (DOI)

  • Hadisaputra, Saprizal; Canaval, Lorenz R.; Pranowo, Harno Dwi; Armunanto, Ria (2014): Theoretical Study on the Extraction of Alkaline Earth Salts by 18-Crown-6: Roles of Counterions, Solvent Types and Extraction Temperatures.
    In: Indonesian Journal of Chemistry 14/2, S. 199 - 208. (Weblink)

  • Hofer, Thomas S. (2014): Perspectives for hybrid ab initio/molecular mechanical simulations of solutions: From complex chemistry to proton-transfer reactions and interfaces.
    In: PURE AND APPLIED CHEMISTRY 86/2, S. 1 - 13. (DOI) (Weblink)

  • Huber, Roland G.; Margreiter, Michael A.; Fuchs, Julian E.; von Grafenstein, Susanne; Tautermann, Christopher S.; Liedl, Klaus R.; Fox, Thomas (2014): Heteroaromatic π-Stacking Energy Landscapes.
    In: Journal of Chemical Information and Modeling 54/5, S. 1371 - 1379. (DOI)

  • Keller, M. A.; Zander, U.; Fuchs, J. E.; Kreutz, C.; Watschinger, K.; Müller, T.; Golderer, G.; Liedl, K. R.; Ralser, M.; Kräutler, B.; Werner, E. R.; Marquez, J. A. (2014): A Gatekeeper Helix Determines the Substrate Specificity of Sjögren-Larsson Syndrome Enzyme Fatty Aldehyde Dehydrogenase.
    In: Nature Communications 5, Art. Nr. 4439. (DOI)

  • Kramer, Christian; Fuchs, Julian E.; Whitebread, Steven; Gedeck, Peter; Liedl, Klaus R. (2014): Matched Molecular Pair Analysis: Significance and the Impact of Experimental Uncertainty.
    In: JOURNAL OF MEDICINAL CHEMISTRY 57/9, S. 3786 - 3802. (DOI)

  • Kramer, Christian; Spinn, Alexander; Liedl, Klaus R. (2014): Charge Anisotropy: Where Atomic Multipoles Matter Most.
    In: Journal of Chemical Theory and Computation 10/10, S. 4488 - 4496. (DOI)

  • Lutz, Oliver M. D.; Bonn, Guenther K.; Rode, Bernd M.; Huck, Christian W. (2014): Reproducible quantification of ethanol in gasoline via a customized mobile near-​infrared spectrometer.
    In: Analytica Chimica Acta 826, S. 61 - 68. (DOI)

  • Lutz, Oliver M. D.; Rode, Bernd M.; Bonn, Günter K.; Huck, Christian W. (2014): The impact of highly correlated potential energy surfaces on the anharmonically corrected IR spectrum of acetonitrile.
    In: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 131, S. 545 - 555. (DOI)

  • Lutz, OMD; Messner, CB; Hofer, TS; Canaval, LR; Bonn, GK; Huck, CW (2014): Computational Vibrational Spectroscopy of glycine in aqueous solution – Fundamental considerations towards feasible methodologies.
    In: Chemical Physics 435, S. 21 - 28. (DOI) (Weblink)

  • Lutz, O.M.D; Rode, B.; Bonn, G.K.; Huck, C.W. (2014): Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the Resulting Wavenumbers.
    In: MOLECULES 19/12, S. 21253 - 21275. (DOI)

  • Messner, Christoph B.; Lutz, Oliver M. D.; Rainer, Matthias; Huck, Christian W.; Hofer, Thomas S.; Rode, Bernd M.; Bonn, Guenther K. (2014): Structure and Dynamics of Chromatographically Relevant Fe(III)​-​Chelates.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/42, S. 12232 - 12238. (DOI) (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2014): Hydration of Porphyrin and Mg-Porphyrin: Ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulations.
    In: Molecular BioSystems 10/1, S. 117 - 127. (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2014): Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.
    In: Physical Chemistry Chemical Physics 16/47, S. 26075 - 26083. (DOI) (Weblink)

  • Moin, S. Tarique; Weiss, Alexander K. H.; Rode, Bernd M. (2014): Ionized CO2 and SO2 in aqueous environment: Ab initio QMCF-MD studies.
    In: Computational and Theoretical Chemistry 1034, S. 85 - 93. (DOI)

  • Ronau, Judith A.; Paul, Lake N.; Fuchs, Julian E.; Liedl, Klaus R.; Abu-Omar, Mahdi M.; Das, Chittaranjan (2014): A Conserved Acidic Residue in Phenylalanine Hydroxylase Contributes to Cofactor Affinity and Catalysis.
    In: Biochemistry 53/43, S. 6834 - 6848. (DOI) (Weblink)

  • Ruzsanyi, V; Lederer, W; Seger, C; Calenic, B; Liedl, KR; Amann, A (2014): Non-13CO2 targeted breath tests: a feasibility study.
    In: Journal of Breath Research 8/4, No. 046005. (DOI)

  • Sakwarathorn, Theerathad; Pongstabodee, Sangobtip; Vchirawongkwin, Viwat; Canaval, Lorenz R.; Tirler, Andreas O.; Hofer, Thomas S. (2014): Characteristics of Selenate in Aqueous Solution - An ab initio QMCF-MD Study.
    In: Chemical Physics Letters 595-596, S. 226 - 229. (DOI)

  • Schemeth, Dieter; Rainer, Matthias; Messner, Christoph B.; Rode, Bernd M.; Bonn, Guenther K. (2014): Lanthanide-​IMAC enrichment of carbohydrates and polyols.
    In: BIOMEDICAL CHROMATOGRAPHY 28/3, S. 412 - 418. (DOI)

  • Tirler, Andreas O.; Hofer, Thomas S. (2014): Structure and Dynamics of the Uranyl Tricarbonate Complex in Aqueous Solution: Insights from Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/45, S. 12938 - 12951. (DOI) (Weblink)

  • Wiedemair, Martin J.; Weiss, Alexander K. H.; Rode, Bernd M (2014): Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation.
    In: Physical Chemistry Chemical Physics 16, S. 7368 - 7376. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • Kramer, Christian; Liedl, Klaus R. (2014): Limits to molecular matched-pair analysis: the experimental uncertainty case.
    In: Journal of Cheminformatics 6/Suppl 1, S. O6. (DOI)

  • Liedl, Klaus R. (2014): Entropy in specificity and thermodynamics of binding.
    In: Journal of Cheminformatics 66/Suppl 1, S. O8. (DOI) (Weblink)

Sammelbandaufsatz (Originalarbeit)
  • von Grafenstein, Susanne; Fuchs, Julian E.; Liedl, Klaus R. (2014): (How to) Profit from Molecular Dynamics-based Ensemble Docking.
    In: Gorb, Leonid; Kuz'min, Victor; Muratov, Eugene: Applications of Computational Techniques in Pharmacy and Medicine. Dordrecht - Heidelberg - London - New York - Berlin: Springer (= Challenges and Advances in Computational Chemistry and Physics, 17), ISBN 978-94-017-9256-1, S. 501 - 538. (DOI) (Weblink)

Beitrag in Proceedingsband (Abstract)
  • MAIR, C.E.; GRIENKE, U.; DRASCHL, C.; KRAMER, C.; RICHTER, M.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2014): Linking ethnopharmacology with phenotypic and virtual screening for the identification of antiviral agents from natural sources.
    In: Book of Abstracts - 62nd International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, Guimaraes, 31.08.2014 - 04.09.2014. Guimarães: University of Minho, S. 90.

  • TEMML, V.; KASERER, T.; STEFANOVIC, I.; VON GRAFENSTEIN, S.; FUCHS, J.E.; LIEDL, K.R.; SCHUSTER, D. (2014): Natural products interacting with 5-lipoxygenase –but how and where?
    In: Book of Abstracts - International Symposium "Natural Products and Drug Discovery - Future Perspectives". Innsbruck: Eigenverlag - Universität Innsbruck.

Zeitschriftenbeitrag, transferorientierter
  • Kramer, Christian (2014): Wissen statt Nichtwissen: Effizienteres Medikamentendesign durch das Verständnis experimenteller Unsicherheit.
    In: q&more 1.14, S. 6 - 11. (Weblink)

Medienbeiträge

Beitrag in Fernsehen
  • LIEDL, Klaus: Der Supercomputer der Uni Innsbruck (Interviewbeitrag).
    In: Tirol TV vom 08.09.2014. (Weblink)

Publikationen 2013

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Bachmann, Verena A.; Riml, Anna; Huber, Roland G.; Baillie, George S.; Liedl, Klaus R.; Valovka, Taras; Stefan, Eduard (2013): Reciprocal regulation of PKA and Rac signaling.
    In: Proceedings of the National Academy of Sciences 110/21, S. 8531 - 8536. (DOI)

  • Bakonyi, Bettina; Furegati, Markus; Kramer, Christian; La Vecchia, Luigi; Ossola, Flavio (2013): Synthesis of All Four Stereoisomers of 3-(tert-Butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic Acid.
    In: JOURNAL OF ORGANIC CHEMISTRY 78/18, S. 9328 - 9399. (DOI)

  • Bereau, Tristan; Kramer, Christian; Meuwly, Markus (2013): Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.
    In: Journal of Chemical Theory and Computation 9/12, S. 5450 - 5459. (DOI)

  • Bernard, Jürgen; Huber, Roland G.; Liedl, Klaus R.; Grothe, Hinrich; Loerting, Thomas (2013): Matrix Isolation Studies of Carbonic Acid - The Vapor Phase above the beta-Polymorph.
    In: Journal of the American Chemical Society 135/20, S. 7732 - 7737. (DOI)

  • Canaval, Lorenz R.; Sakwarathorn, Theerathad; Rode, Bernd M.; Messner, Christoph B.; Lutz, Oliver M. D.; Bonn, Günther K. (2013): Erbium(III) in Aqueous Solution: An Ab Initio Molecular Dynamics Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 117/48, S. 15151 - 15156. (DOI)

  • Canaval, Lorenz R.; Weiss, Alexander K. H.; Rode, Bernd M. (2013): Structure and Dynamics of the Th4+-ion in Aqueous Solution - an ab initio QMCF-MD Study.
    In: Computational and Theoretical Chemistry 1022, S. 94 - 102. (DOI)

  • Fuchs, Julian E.; von Grafenstein, Susanne; Huber, Roland G.; Kramer, Christian; Liedl, Klaus R. (2013): Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos.
    In: PLoS Computational Biology 9/11, S. e1003353. (DOI)

  • Fuchs, Julian E.; Von Grafenstein, Susanne; Huber, Roland G.; Margreiter, Michael A.; Spitzer, Gudrun M.; Wallnoefer, Hannes G.; Liedl, Klaus R. (2013): Cleavage Entropy as Quantitative Measure of Protease Specificity.
    In: PLoS Computational Biology 9/4, S. e1003007. (DOI)

  • HINTEREGGER, Ernst; BÖHLER, Gerhard; HOFER, Thomas S.; HUPPERTZ, Hubert (2013): High-pressure Syntheses and Characterization of the Rare Earth Borates RE5(BO3)2F9 (RE = Dy, Ho).
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 29 - 38. (DOI)

  • HINTEREGGER, Ernst; HOFER, Thomas S.; HEYMANN, Gunter; PERFLER, Lukas; KRAUS, Florian; HUPPERTZ, Hubert (2013): High-Pressure Synthesis and Characterization of New Actinide Borates, AnB4O8 (An = Th, U).
    In: Chemistry - A European Journal 19, S. 15985 - 15992. (DOI)

  • HINTEREGGER, Ernst; KOCSIS, Krisztina; HOFER, Thomas S.; HEYMANN, Gunter; PERFLER, Lukas; HUPPERTZ, Hubert (2013): High-pressure Synthesis and Characterization of the Rare-earth Fluoride Borate LaB2O4F.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 951 - 959. (DOI) (Weblink)

  • Hitzenberger, Manuel; Hofer, Thomas S.; Weiss, Alexander K. H. (2013): Solvation properties and behaviour of lutetium (III) in aqueous solution—A quantum mechanical charge field (QMCF) study.
    In: The Journal of Chemical Physics 139, S. 114306. (DOI)

  • Hofer, Thomas S. (2013): On the basis set convergence of electron–electron entanglement measures: helium-like systems.
    In: Frontiers in Chemistry 1, Art. 24. (DOI)

  • Huber, Roland G.; Fuchs, Julian E.; von Grafenstein, Susanne; Laner, Monika; Wallnoefer, Hannes G.; Abdelkader, Nejma; Kroemer, Romano; Liedl, Klaus R. (2013): Entropy from State Probabilities: Hydration Entropy of Cations.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 117/21, S. 6466 - 6472. (DOI) (Weblink)

  • Kalliokoski, Tuomo; Kramer, Christian; Vulpetti, Anna (2013): Quality Issues with Public Domain Chemogenomics Data.
    In: Molecular Informatics 32/11-12, S. 898 - 905. (DOI)

  • Kofler, Philipp A.; Pircher, Haymo; von Grafenstein, Susanne; Diener, Thomas; Höll, Monika; Liedl, Klaus R.; Siems, Karster; Jansen-Dürr, Pidder (2013): Characterisation of Nox4 Inhibitors from Edible Plants.
    In: Planta Medica 79, S. 244 - 252. (DOI) (Weblink)

  • Kramer, Christian; Bereau, Tristan; Spinn, Alexander; Gedeck, Peter; Liedl, Klaus R.; Meuwly, Markus (2013): Deriving Static Atomic Multipoles from the Electrostatic Potential.
    In: Journal of Chemical Information and Modeling 53/12, S. 3410 - 3417. (DOI)

  • Li, Feng; Fitz, Daniel; Rode, Bernd M. (2013): Isoleucine as a possible bridge between exogenous delivery and terrestrial enhancement of homochirality.
    In: Amino Acids 44/2, S. 725 - 732. (DOI) (Weblink)

  • Lutz, Oliver M. D.; Messner, Christoph B.; Hofer, Thomas S.; Glätzle, Matthias; Huck, Christian W.; Bonn, Günther K.; Rode, Bernd M. (2013): Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment.
    In: Journal of Physical Chemistry Letters 4/9, S. 1502 - 1506. (DOI)

  • Messner, Christoph B.; Mirza, Munazza R.; Rainer, Matthias; Lutz, Oliver M. D.; Güzel, Yüksel; Hofer, Thomas S.; Huck, Christian W.; Rode, Bernd M.; Bonn, Günther K. (2013): Selective enrichment of phosphopeptides by a metal–organic framework.
    In: Analytical Methods 5/9, S. 2379 - 2383. (DOI)

  • Mirza, Munazza R.; Rainer, Matthias; Messner, Christoph B.; Güzel, Yuksel; Schemeth, Dieter; Stasyk, Taras; Choudhary, Muhammad I.; Huber, Lukas A.; Rode, Bernd M.; Bonn, Guenther K. (2013): A new type of metal chelate affinity chromatography using trivalent lanthanide ions for phosphopeptide enrichment.
    In: The Analyst 138/10, S. 2995 - 3004. (DOI)

  • Moin, S. Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M. (2013): Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.
    In: The Journal of Chemical Physics 139/1, S. 014503. (DOI)

  • Navakoski de Oliveira, Kely; Andermark, Vincent; von Grafenstein, Susanne; Onambele, Liliane A.; Dahl, Gregor; Rubbiani, Riccardo; Wolber, Gerhard; Gabbiani, Chiara; Messori, Luigi; Prokop, Aram; Ott, Ingo (2013): Butyltin(IV) Benzoates: Inhibition of Thioredoxin Reductase, Tumor Cell Growth Inhibition, and Interactions with Proteins.
    In: ChemMedChem 8/2, S. 256 - 264. (DOI) (Weblink)

  • Rehman, Sadia; Ikram, Muhammad; Khan, Ajmal; Min, Soyoung; Azad, Effat; Hofer, Thomas S.; Mok, Ken H.; Baker, Robert J.; Blake, Alexander J.; Ur Rehman, Saeed (2013): New dicoumarol sodium compound: crystal structure, theoretical study and tumoricidal activity against osteoblast cancer cells.
    In: Chemistry Central Journal 7, No. 110. (DOI)

  • Ronau, Judith A.; Paul, Lake N.; Fuchs, Julian E.; Corn, Isaac R.; Wagner, Kyle T.; Liedl, Klaus R.; Abu-Omar, Mahdi M.; Das, Chittaranjan (2013): An additional substrate binding site in a bacterial phenylalanine hydroxylase.
    In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 42/9, S. 691 - 708. (DOI) (Weblink)

  • Tirler, Andreas O.; Weiss, Alexander K.H; Hofer, Thomas S. (2013): A Comparative Quantum Mechanical Charge Field Study of Uranyl Mono- and Dicarbonate Species in Aqueous Solution.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 117/50, S. 16174 - 16187. (DOI)

  • Watschinger, Katrin; Fuchs, Julian E.; Yarov-Yarovoy, Vladimir; Keller, Markus A.; Golderer, Georg; Hermetter, Albin; Werner-Felmayer, Gabriele; Hulo, Nicolas; Werner, Ernst R. (2013): First insights into structure-function relationships of alkylglycerol monooxygenase.
    In: Pteridines 24/1, S. 99 - 103. (DOI) (Weblink)

  • Weiss, Alexander K. H.; Hofer, Thomas S. (2013): Exploiting the Capabilities of Quantum Chemical Simulations to Characterise the Hydration of Molecular Compounds.
    In: Rsc Advances 3/6, S. 1606 - 1635. (DOI) (Weblink)

  • Weiss, Alexander K. H.; Hofer, Thomas S. (2013): Urea in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics.
    In: Molecular BioSystems 9/7, S. 1864 - 1876. (DOI) (Weblink)

  • Wunderlich, C.; Huber, R.; Spitzer, R.; Liedl, K.; Kloiber, K.; Kreutz, C. (2013): A Novel Paramagnetic Relaxation Enhancement Tag for Nucleic Acids: A Tool to Study Structure and Dynamics of RNA.
    In: ACS Chemical Biology 8/12, S. 2697 - 2706. (DOI)

Zeitschriftenbeitrag (anderer)
  • Hofer, Thomas S. (2013): From Macromolecules to Electrons - Grand Challenges in Theoretical and Computational Chemistry.
    In: Frontiers in Chemistry 1, Art. 6. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • GRIENKE, U.; RICHTER, M.; BRAUN, H.; KIRCHMAIR, J.; VON GRAFENSTEIN, S.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): New insights into anti-influenza activity of licorce constituents.
    In: Planta Medica 79/13, S. 1174. (DOI)

  • MAIR, C.E.; GRIENKE, U.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): Bioprospecting diverse plant species for antiviral agents against upper respiratory tract infections.
    In: Planta Medica 79/13, S. 1261 - 1262. (DOI)

Zeitschriftenbeitrag (Editorial)
  • Fuchs, Julian E.; Liedl, Klaus R. (2013): Substrate Sequences Tell Similar Stories as Binding Cavities: Commentary.
    In: Journal of Chemical Information and Modeling 53/12, S. 3115 - 3116. (DOI)

Sammelbandbeitrag (Nachdruck)
  • Rode, Bernd M.; Plankensteiner, Kristof (2013): Prebiotic Peptides.
    In: Kastin, Abba J.: Handbook of Biologically Active Peptides. Amsterdam [u.a.]: Elsevier, ISBN 978-0-12-385095, Second Edition, S. 1899 - 1903.

Beitrag in Proceedingsband (Abstract)
  • GRIENKE, U.; RICHTER, M.; BRAUN, H.; KIRCHMAIR, J.; VON GRAFENSTEIN, S.; LIEDL, K. R.; SCHMIDTKE, M.; ROLLINGER, J. M. (2013): New insights into the anti-influenza activity of licorice constituents.
    In: Trends in natural products research: a young scientists meeting of PSE and ÖPhG. Book of Abstracts. Leicester: Phytochemical Society of Europe, ISBN 978-0-9565472-3-1, S. 38.

  • GRIENKE, U.; RICHTER, M.; BRAUN, H.; KIRCHMAIR, J.; VON GRAFENSTEIN, S.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): New insights into anti-influenza activity of licorce constituents.
    In: 5. ÖGMBT Annual Meeting / 5th Life Science Meeting of the Innsbruck Universities & Biophysics Austria. Book of abstracts. Österreichische Gesellschaft für Molekulare Biowissenschaften und Biotechnologie (ÖGMBT), S. 107.

  • MAIR, C. E.; GRIENKE, U.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K. R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): Bioprospecting diverse plant species for antiviral agents against upper respiratory tract infections.
    In: Trends in natural products research: a young scientists meeting of PSE and ÖPhG. Book of Abstracts. Leicester: Phytochemical Society of Europe, ISBN 978-0-9565472-3-1, S. 37.

  • MAIR, C.E.; GRIENKE, U.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): Bioprospecting diverse plant species for antiviral agents against upper respiratory tract infections.
    In: 5. ÖGMBT Annual Meeting / 5th Life Science Meeting of the Innsbruck Universities & Biophysics Austria. Book of abstracts. Österreichische Gesellschaft für Molekulare Biowissenschaften und Biotechnologie (ÖGMBT), S. 107.

  • VON GRAFENSTEIN, S.; FUCHS, J.E.; HUBER, R.G.; MARGREITER, M.A.; MAIR, C.E.; GRIENKE, U.; ROLLINGER, J.M.; KIRCHMAIR, J.; SCHMIDTKE, M.; LIEDL, K.R. (2013): Similarity in shape and electrostatics guide virtual screening for novel influenza nucleoprotein ligands.
    In: 5. ÖGMBT Annual Meeting / 5th Life Science Meeting of the Innsbruck Universities & Biophysics Austria. Book of abstracts. Österreichische Gesellschaft für Molekulare Biowissenschaften und Biotechnologie (ÖGMBT), S. 186.

  • WALTHER, E.; XU, Z.; LEITZINGER, C.; ROLLINGER, J.M.; GRIENKE, U.; KIRCHMAIR, J.; LIEDL, K.R.; VON GRAFENSTEIN, S.; SAUERBREI, A.; PFISTER, W.; SCHMIDTKE, M. (2013): Characterisation of pneumococcal neuraminidase (NA) and the effect of neuraminidase inhibitors (NAIs) on NA activity, bacterial growth, and biofilm formation.
    In: 65th Annual Meeting of the German Society for Hygiene and Microbiology (DGHM) and the German Society for Infectious Diseases (DGI). Book of Abstracts. Deutsche Gesellschaft für Hygiene und Mikrobiologie, S. 94.

Patente

Patent
  • Kirchmair, Johannes; Schmidtke, Michaela; Liedl, Klaus; Rollinger, Judith M.: Compounds for the treatment of influenza. European Patent Office, EP 2 599 480 A1 (2013).

  • Stefan, Eduard; Bachmann, Verena; Huber, Roland: Peptidic Inhibitor of Signal Transmission from G-alpha-s to G-alpha-i-coupled Receptor Cascades. European Patent Office, PCT/EP2012/074489 (2013). (Weblink)

Medienbeiträge

Beitrag in Zeitung
  • Liedl, K; von Grafenstein, S: Wie man Influenzaviren austricksen will (Interview).
    In: Die Presse vom 13.01.2013.

  • Liedl, Klaus: Auf der Suche nach dem passenden Wirkstoff.
    In: wissenswert - Magazin der Leopold-Franzens-Universität Innsbruck vom 10.12.2013. (Weblink)

Publikationen 2012

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Banala, Srinivas; Huber, Roland G.; Müller, Thomas; Fechtel, Martin; Liedl, Klaus R.; Kräutler, Bernhard (2012): Porphyrin-LEGO®: synthesis of a hexafullereno-diporphyrin using porphyrins programmed for [4+2]-cycloaddition.
    In: Chemical Communications 48/36, S. 4359 - 4361. (DOI)

  • Bene, Gabriel E.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Simulation of Electronic Excitation in the Liquid State by Quantum Mechanical Charge Field Molecular Dynamics.
    In: Chemical Physics Letters 521, S. 74 - 77. (DOI)

  • Bhattacharjee, Anirban; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2012): Hydration of Mg2+ and Its Influence on the Water Hydrogen Bonding Network via ab initio QMCF MD.
    In: Chemical Physics Letters 536, S. 39 - 44. (DOI) (Weblink)

  • Eklund, Lars; Hofer, Thomas S.; Pribil, Andreas B.; Rode, Bernd M.; Persson, Ingmar (2012): On the structure and dynamics of the hydrated sulfite ion in aqueous solution – an ab initio QMCF MD simulation and large angle X-ray scattering study.
    In: Dalton Transactions 41/17, S. 5209 - 5216. (DOI) (Weblink)

  • Fuchs, Julian E.; Huber, Roland G.; Von Grafenstein, Susanne; Wallnoefer, Hannes G.; Spitzer, Gudrun M.; Fuchs, Dietmar; Liedl, Klaus R. (2012): Dynamic Regulation of Phenylalanine Hydroxylase by Simulated Redox Manipulation.
    In: PLoS One 7/12, S. e53005. (DOI) (Weblink)

  • Green, Jason R.; Hofer, Thomas S.; Wales, David J.; Berry, R. Stephen (2012): Chaotic dynamics near steep transition states.
    In: MOLECULAR PHYSICS 110/15-16, S. 1839 - 1848. (DOI) (Weblink)

  • Guasch, Laura; Sala, Esther; Castell-Auvi, Anna; Cedo, Lidia; Liedl, Klaus R.; Wolber, Gerhard; Muehlacher, M.; Mulero, Miquel; Pinent, Montserrat; Ardevol, Anna; Valls, Christina; Pujades, Gerhard; Garcia-Vallve, Santiago (2012): Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation.
    In: PLoS One 7/11, S. e50816. (DOI) (Weblink)

  • HINTEREGGER, Ernst; HEYMANN, Gunter; HOFER, Thomas S.; HUPPERTZ, Hubert (2012): High-pressure Synthesis and Characterization of the Rare-earth Borate La4B10O21.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 67b, S. 605 - 613. (DOI) (Weblink)

  • Hofer, Thomas S.; Hitzenberger, Manuel; Randolf, Bernhard R. (2012): Combining a Dissociative Water Model with a Hybrid QM/MM Approach - A Simulation Strategy for the Study of Proton Transfer Reactions in Solution.
    In: Journal of Chemical Theory and Computation 8/10, S. 3586 - 3595. (DOI)

  • Hofer, Thomas S.; van Gunsteren, Wilfred F. (2012): Exploring the properties of small molecule protein binding via molecular simulations: the TRSH-p53 core domain complex.
    In: Molecular BioSystems 8/11, S. 2891 - 2900. (DOI) (Weblink)

  • Khan, Ajmal; Weiss, Alexander K. H.; Uddin, Reaz; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2012): Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF-MD) of Bi3+ in Water.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116/30, S. 8008 - 8014. (DOI) (Weblink)

  • Kusonmano, Kanthida; Netzer, Michael; Baumgartner, Christian; Dehmer, Matthias; Liedl, Klaus R.; Graber, Armin (2012): Effects of Pooling Samples on the Performance of Classification Algorithms: A Comparative Study.
    In: The Scientific World Journal, Article ID 278352. (DOI)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Computational study of the cerium(III) ion in aqueous environment.
    In: Chemical Physics Letters 539-540, S. 50 - 53. (DOI) (Weblink)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Hydration of trivalent lanthanum revisited – An ab initio QMCF-MD approach.
    In: Chemical Physics Letters 536, S. 50 - 54. (DOI)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Weiss, Alexander K. H; Rode, Bernd M. (2012): A QMCF-MD Investigation of the Structure and Dynamics of Ce4+ In Aqueous Solution.
    In: INORGANIC CHEMISTRY 51/12, S. 6746 - 6752. (DOI) (Weblink)

  • Mitterdorfer, Christian; Bernard, Jürgen; Klauser, Frederik; Winkel, Katrin; Kohl, Ingrid; Liedl, Klaus R.; Grothe, Hinrich; Mayer, Erwin; Loerting, Thomas (2012): Local structural order in carbonic acid polymorphs: Raman and FT-IR spectroscopy.
    In: Journal Of Raman Spectroscopy 43/1, S. 108 - 115. (DOI) (Weblink)

  • Moin, Tarique; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation of Hydrogen Peroxide in Water.
    In: Computational and Theoretical Chemistry 980/15, S. 15 - 22. (DOI) (Weblink)

  • Pedevilla, Philipp A.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Simulation of Ir(III) in Aqueous Solution: The Most Inert Ion Hydrate.
    In: Australian Journal of Chemistry 65/12, S. 1582 - 1586. (DOI) (Weblink)

  • Vchirawongkwin, V.; Kritayakornupong, C.; Tongraar, A.; Rode, B. M. (2012): Characterization of structure and dynamics of an aqueous scandium(III) ion by an extended ab initio QM/MM molecular dynamics simulation.
    In: Dalton Transactions 41/38, S. 11889 - 11897. (DOI)

  • Vchirawongkwin, V.; Pornpiganon, C.; Kritayakornupong., C.; Tongraar, A.; Rode, B. M. (2012): The Stability of Bisulfite and Sulfonate Ions in Aqueous Solution Characterized by Hydration Structure and Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 116/37, S. 11498 - 11507. (DOI) (Weblink)

  • von Grafenstein, Susanne; Mihaly-Bison, Judit; Wolber, Gerhard; Bochkov, Valery N.; Liedl, Klaus R.; Schuster, Daniela (2012): Identification of Novel Liver X Receptor Activators by Structure-Based Modeling.
    In: Journal of Chemical Information and Modeling 52/5, S. 1391 - 1400. (DOI)

  • Watschinger, Katrin; Fuchs, Julian E.; Yarov-Yarovoy, Vladimir; Keller, Markus A.; Golderer, Georg; Hermetter, Albin; Werner-Felmayer, Gabriele; Hulo, Nicolas; Werner, Ernst (2012): Catalytic residues and a predicted structure of tetrahydrobiopterin-dependent alkylglycerol monooxygenase.
    In: Biochemical Journal 443/1, S. 279 - 286. (DOI) (Weblink)

  • Weiss, Alexander K. H.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Guanidinium in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).
    In: Physical Chemistry Chemical Physics 14/19, S. 7012 - 7027. (DOI)

Zeitschriftenaufsatz (Review)
  • GRIENKE, U.; SCHMIDTKE, M.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; ROLLINGER, J.M. (2012): Influenza neuraminidase: A druggable target for natural products.
    In: Natural Product Reports 29/1, S. 11 - 36. (DOI) (Weblink)

  • Jakschitz, Thomas A.; Rode, Bernd M. (2012): Chemical Evolution from simple inorganic compounds to chiral peptides.
    In: Chemical Society Reviews 41/16, S. 5484 - 5489. (DOI) (Weblink)

Zeitschriftenbeitrag (Meeting-Abstract)
  • Fuchs, Julian E.; Huber, Roland G.; Wallnoefer, Hannes G.; Von Grafenstein, Susanne; Spitzer, Gudrun M.; Fuchs, Dietmar; Liedl, Klaus R. (2012): Conformational Changes of Phenylalanine Hydroxylase Upon Simulated Oxidative Stress.
    In: Pteridines 23/2, S. 57 - 58.

  • Keller, Markus A.; Ungerhaug, Jarl; Fuchs, Julian E.; Watschinger, Katrin; Golderer, Georg; Wanders, Roland J. A.; Werner-Felmayer, Gabriele; Werner, Ernst R.; Martinez, Aurora (2012): Identification of Pharmacological Chaperones for Fatty Aldehyde Dehydrogenase.
    In: Pteridines 23/Special Isssue, S. 39 - 40.

  • Watschinger, Katrin; Fuchs, Julian E.; Yarov-Yarovoy, Vladimir; Keller, Markus A.; Golderer, Georg; Hermetter, Albin; Werner-Felmayer, Gabriele; Werner, Ernst R. (2012): First Insights into Structure-Function Relationships of Alkylglycerol Monooxygenase.
    In: Pteridines 23/Special Issue, S. 38 - 39.

  • Werner, E.R.; Watschinger, K.; Fuchs, Julian E.; Yarov-Yarovoy, V; Hermetter, A.; Golderer, G.; Keller, M. A.; Hulo, N.; Werner-Felmayer, G. (2012): The Active site of Alkylglycerol Monooxygenase.
    In: Pteridines 23/Special Issue, S. 78 - 79.

Sammelbandaufsatz (Originalarbeit)
  • Jakschitz, Thomas; Fitz, Daniel; Rode, Bernd Michael (2012): The Origin of First Peptides on Earth: From Amino Acids to Homochiral Biomolecules.
    In: Seckbach, Joseph: Genesis - In The Beginning. Precursors of Life, Chemical Models and Early Biological Evolution. Dordrecht - Heidelberg - London - New York - Berlin: Springer (= Cellular Origin, Life in Extreme Habitats and Astrobiology, 22), ISBN 978-94-007-2940-7, Bd. 3, S. 469 - 489. (DOI)

Publikationen 2011

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Bernard, Jürgen; Seidl, Markus; Kohl, Ingrid; Liedl, Klaus R.; Mayer, Erwin; Gálvez, Óscar; Grothe, Hinrich; Loerting, Thomas (2011): Spectroscopic Observation of Matrix-Isolated Carbonic Acid Trapped from the Gas Phase.
    In: Angewandte Chemie International Edition 50/8, S. 1939 - 1943. (DOI)

  • Fox, Stephen; Wallnoefer, Hannes G.; Fox, Thomas; Tautermann, Christofer S.; Skylari, Chris-Kriton (2011): First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure.
    In: Journal of Chemical Theory and Computation 7/4, S. 1102 - 1108. (DOI)

  • Fraser, Donald G.; Fitz, Daniel; Jakschitz, Thomas; Rode, Bernd M. (2011): Selective Adsorption and Chiral Amplification of Amino Acids in Vermiculite Clay-Implications for the origin of biochirality.
    In: Physical Chemistry Chemical Physics 13/3, S. 831 - 838. (DOI)

  • Fuchs, Julian E.; Spitzer, Gudrun M.; Javed, Ameera; Biela, Adam; Kreutz, Christoph; Wellenzohn, Bernd; Liedl, Klaus R. (2011): Minor Groove Binders and Drugs Targeting Proteins Cover Complementary Regions in Chemical Shape Space.
    In: Journal of Chemical Information and Modeling 51/9, S. 2223 - 2232. (DOI)

  • Green, Jason R.; Hofer, Thomas S.; Berry, R. Stephen; Wales, David J. (2011): Characterizing Molecular Motion in H2O and H3O+ With Dynamical Instability Statistics.
    In: The Journal of Chemical Physics 135/18, S. 184307. (DOI)

  • Kirchmair, Johannes; Rollinger, Judith M.; Liedl, Klaus R.; Seidel, Nora; Krumbholz, Andi; Schmidtke, Michaela (2011): Novel neuraminidase inhibitors: identification, biological evaluation and investigations of the binding mode.
    In: Future Medicinal Chemistry 3/4, S. 437 - 450. (DOI)

  • Kornhuber, Johannes; Muehlbacher, Markus; Trapp, Stefan; Pechmann, Stefanie; Friedl, Astrid; Reichel, Martin; Mühle, Christiane; Terfloth, Lothar; Groemer, Teja W.; Spitzer, Gudrun M.; Liedl, Klaus R.; Gulbins, Erich; Tripal, Philipp (2011): Identification of Novel Functional Inhibitors of Acid Sphingomyelinase.
    In: PLoS One 6/8, S. e23852. (DOI)

  • Kuhn, Bernd; Fuchs, Julian E.; Reutlinger, Michael; Stahl, Martin; Taylor, Neil R. (2011): Rationalizing Tight Ligand Binding through Cooperative Interaction Networks.
    In: Journal of Chemical Information and Modeling 51/12, S. 3180 - 3198. (DOI) (Weblink)

  • Lichtenberger, Philipp M.; Ellmerer, Andreas E.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Gold(I) and Mercury(II) - Isoelectronic Ions with Strongly Different Chemistry: Ab Initio QMCF Molecular Dynamics Simulations of Their Hydration Structure.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 115/19, S. 5993 - 5998. (DOI)

  • Messner, Christoph B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Computational Study of the Hafnium (IV) Ion in Aqueous Solution.
    In: Chemical Physics Letters 501/4-6, S. 292 - 295. (DOI)

  • Messner, Christoph B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Structure and dynamics of the Zr4+ ion in water.
    In: Physical Chemistry Chemical Physics 13/1, S. 224 - 229. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 32/5, S. 886 - 892. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Sattar, Rabia; Ul-Haq, Zaheer (2011): Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field.
    In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 40/6, S. 715 - 726. (DOI)

  • Moin, Tarique; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
    In: INORGANIC CHEMISTRY 50/8, S. 3379 - 3386. (DOI)

  • Moin, Tarique; Pribil, Andreas B.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Carbon dioxide in aqueous environment - A quantum mechanical charge field molecular dynamics study.
    In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111/7-8, S. 1370 - 1378. (DOI)

  • Muehlbacher, M; Spitzer, Gudrun M; Liedl, Klaus R; Kornhuber, Johannes (2011): Qualitative prediction of blood–brain barrier permeability on a large and refined dataset.
    In: Journal of Computer-Aided Molecular Design 25/12, S. 1095 - 1106. (DOI) (Weblink)

  • Remko, Milan; Fitz, Daniel; Broer, Ria; Rode, Bernd M. (2011): Effect of metal Ions (Ni2+, Cu2+ and Zn2+) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms.
    In: JOURNAL OF MOLECULAR MODELING 17/12, S. 3117 - 3128. (DOI)

  • Vchirawongkwin, Viwat; Kritayakornupong, Chinapong; Tongraar, Anan; Rode, Bernd M. (2011): Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 115/43, S. 12527 - 12536. (DOI)

  • Von Grafenstein, Susanne; Liedl, Klaus R. (2011): Proteinflexibilität der Neuraminidase öffnet neue Möglichkeiten für die Wirkstoffentwicklung.
    In: Pharmazie in unserer Zeit 40/2, S. 99 - 100. (DOI)

  • Wallnoefer, Hannes G.; Liedl, Klaus R.; Fox, Thomas (2011): A Challenging System: Free Energy Prediction for Factor Xa.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 32/8, S. 1743 - 1752. (DOI)

  • Wallnoefer, Hannes G.; Liedl, Klaus R.; Fox, Thomas (2011): A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease.
    In: Journal of Chemical Information and Modeling 51/11, S. 2860 - 2867. (DOI)

  • Weiss, Alexander K. H.; Hofer, Thomas S.; Randolf, Bernhard R.; Bhattacharjee, Anirban; Rode, Bernd M. (2011): Hydrogen Bond Formation of Formamide and N-Methylformamide in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).
    In: Physical Chemistry Chemical Physics 13, S. 12173 - 12185. (DOI)

Zeitschriftenaufsatz (Review)
  • Hofer, Thomas S.; Weiss, Alexander K. H.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Hydration of highly charged ions.
    In: Chemical Physics Letters 512/4-6, S. 139 - 145. (DOI)

  • Kirchmair, Johannes; Distinto, Simona; Liedl, Klaus R.; Markt, Patrick; Rollinger, Judith M.; Schuster, Daniela; Spitzer, Gudrun M.; Wolber, Gerhard (2011): Development of Anti-Viral Agents Using Molecular Modeling and Virtual Screening Techniques.
    In: Infectious Disorders - Drug Targets 11/1, S. 64 - 93. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • Fuchs, Julian E.; Huber, Roland G.; Wallnoefer, Hannes G.; Von Grafenstein, Susanne; Spitzer, Gudrun M.; Fuchs, Dietmar; Liedl, Klaus R. (2011): Side Chain Oxidation Modulates Local Dynamics of Phenylalanine Hydroxylase.
    In: Pteridines 22/2, S. 31 - 32. (Weblink)

  • SCHMIDTKE, M.; ROLLINGER, J.M.; GRIENKE, U.; SEIDEL, N.; KRUMBHOLZ, A.; WUTZLER, P.; LIEDL, K.R.; KIRCHMAIR, J. (2011): Discovery of Novel Natural Neuraminidase Inhibitors (NAI) based on In Silico Screening and Antiviral Investigations.
    In: ANTIVIRAL RESEARCH 90/2, S. A42. (DOI)

  • Wallnoefer, Hannes G.; Lingott, Torsten; Gutiérrez, José María; Merfort, Irmgard; Liedl, Klaus R. (2011): Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs).
    In: Journal of Cheminformatics 3/Suppl 1, S. O22. (DOI)

Sammelbandaufsatz (Originalarbeit)
  • Kirchmair, Johannes; Spitzer, Gudrun M.; Liedl, Klaus R. (2011): Consideration of Water and Solvation Effects in Virtual Screening.
    In: SOTRIFFER, C.: Virtual Screening. Principles, Challenges, and Practical Guidelines. Weinheim: Wiley-VCH (= Methods and Principles in Medicinal Chemistry, 48), ISBN 978-3-527-32636-5, S. 263 - 289. (Weblink)

Sammelbandbeitrag (Bibliographie)
  • Fitz, Daniel; Jakschitz, Thomas; Rode, Bernd M. (2011): Salt-Induced Peptide Formation in Chemical Evolution: Building Blocks Before RNA – Potential of Peptide Splicing Reactions.
    In: Egel, Richard; Lankenau, Dirk-Henner; Mulkidjanian, Armen Y.: Origins of Life: The Primal Self-Organization. Dordrecht - Heidelberg - London - New York - Berlin: Springer, ISBN 978-3-642-21624-4, Bd. Part 3, S. 109 - 127. (DOI)

Publikationen 2010

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Azam, Sikander S.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 31/2, S. 278 - 285. (DOI)

  • Bhattacharjee, Anirban; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrolytic Conversion of AsO4-3 to HAsO4-2: a QMCF MD Study.
    In: Physical Chemistry Chemical Physics 12/23, S. 6244 - 6246. (DOI)

  • Bhattacharjee, Anirban; Pribil, Andreas B.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structural and Dynamic Aspects of Hydration of HAsO4-2: An ab initio QMCF MD Simulation.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/11, S. 3921 - 3926. (DOI)

  • Blauth, Markus C.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2010): Structure and Dynamics of Hydrated Ag+: An ab initio Quantum Mechanical/Charge Field Simulation.
    In: Chemical Physics Letters 500/4-6, S. 251 - 255. (DOI)

  • Fatmi, Qaiser M.; Hofer, Thomas S.; Rode, Bernd M. (2010): The Stability of [Zn(NH3)4]2+ in Water: A Quantum Mechanical/Molecular Mechanical Molecular Dynamics Study.
    In: Physical Chemistry Chemical Physics 12, S. 9713 - 9718. (DOI)

  • Frick, Robert J.; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study.
    In: Physical Chemistry Chemical Physics 12, S. 11736 - 11743. (DOI)

  • GRIENKE, U.; SCHMIDTKE, M.; KIRCHMAIR, J.; PFARR, K.; WUTZLER, P.; DÜRRWALD, R.; WOLBER, G.; LIEDL, K.R.; STUPPNER, H.; ROLLINGER, J.M. (2010): Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai.
    In: JOURNAL OF MEDICINAL CHEMISTRY 53/2, S. 778 - 786. (DOI)

  • Hinteregger, Ernst; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Weiss, K. H. Alexander; Rode, Bernd M. (2010): Structure and Dynamics of the Chromate Ion in Aqueous Solution. An ab Initio QMCF-MD Simulation.
    In: INORGANIC CHEMISTRY 49/17, S. 7964 - 7968. (DOI)

  • Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Rode, Bernd M. (2010): An Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation of a Dilute Aqueous HCl Solution.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 31/8, S. 1785 - 1792. (DOI)

  • Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Rode, Bernd M. (2010): Determination of Structure and Dynamics of the Solvated Bisulfide (HS−) Ion by ab Initio QMCF Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/40, S. 12883 - 12887. (DOI)

  • Li, Feng; Fitz, Daniel; Fraser, Donald G.; Rode, Bernd M. (2010): Arginine in the salt-induced peptide formation reaction: Enantioselectivity facilitated by glycine, l- and d-histidine.
    In: Amino Acids 39/2, S. 579 - 585. (DOI)

  • Li, Feng; Fitz, Daniel; Fraser, Donald G.; Rode, Bernd M. (2010): Catalytic effects of histidine enantiomers and glycine on the formation of dileucine and dimethionine in the salt-induced peptide formation reaction.
    In: Amino Acids 38/1, S. 287 - 294. (DOI)

  • Lim, Len Herald V.; Bhattacharjee, Anirban; Azam, Sikander S.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structural and Dynamical Aspects of the Unsymmetric Hydration of Sb(III): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
    In: INORGANIC CHEMISTRY 49/5, S. 2132 - 2140. (DOI)

  • Lim, Len Herald V.; Bhattacharjee, Anirban; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrolysis of tetravalent group IV metal ions: an ab initio simulation study.
    In: Physical Chemistry Chemical Physics 12/39, S. 12423 - 12426. (DOI)

  • Lim, Len Herald V.; Pribil, Andreas B.; Ellmerer, Andreas E.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 31/6, S. 1195 - 1200. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): A Quantum Mechanical Charge Field Molecular Dynamics Study of Fe2+ and Fe3+ Ions in Aqueous Solutions.
    In: INORGANIC CHEMISTRY 49/11, S. 5101 - 5106. (DOI)

  • Payaka, Apirak; Tongraar, Anan; Rode, Bernd M. (2010): QM/MM Dynamics of CH3COO−-Water Hydrogen Bonds in Aqueous Solution.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 114/38, S. 10443 - 10453. (DOI)

  • Remko, Milan; Fitz, Daniel; Rode, Bernd M. (2010): Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+ and Zn2+) and water coordination on the structure and properties of l-histidine and zwitterionic l-histidine.
    In: Amino Acids 39/5, S. 1309 - 1319. (DOI)

  • Rode, Bernd M.; Lim, Len Herald V. (2010): The influence of the lone electron pair on structure and dynamics of divalent group IV metal ion hydrates.
    In: Journal of Molecular Liquids 157/1, S. 79 - 82. (DOI)

  • Spitzer, Gudrun M.; Heiss, Mathias; Mangold, Martina; Markt, Patrick; Kirchmair, Johannes; Wolber, Gerhard; Liedl, Klaus R. (2010): One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space.
    In: Journal of Chemical Information and Modeling 50/7, S. 1241 - 1247. (DOI)

  • Tongraar, Anan; Hannongbua, Supot; Rode, Bernd M. (2010): QM/MM MD Simulations of Iodide ion (I-) in Aqueous Solution: A Delicate Balance Between ion-Water and Water-Water H-Bond Interactions.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 114/12, S. 4334 - 4339. (DOI)

  • Vchirawongkwin, Viwat; Kritayakornupong, Chinapong; Rode, Bernd M. (2010): Structural and Dynamical Properties and Vibrational Spectra of Bisulfate Ion in Water: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/35, S. 11561 - 11569. (DOI)

  • Vchirawongkwin, Viwat; Pribil, Andreas B.; Rode, Bernd M. (2010): Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 31/2, S. 249 - 257. (DOI)

  • Wallnoefer, Hannes G.; Fox, Thomas; Liedl, Klaus R.; Tautermann, Christofer S. (2010): Dispersion dominated halogen–pi interactions: energies and locations of minima.
    In: Physical Chemistry Chemical Physics 12/45, S. 14941 - 14949. (DOI)

  • Wallnoefer, Hannes G.; Handschuh, Sandra; Liedl, Klaus R.; Fox, Thomas (2010): Stabilizing of a Globular Protein by a Highly Complex Water Network: A Molecular Dynamics Simulation Study on Factor Xa.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/21, S. 7405 - 7412. (DOI)

  • Wallnoefer, Hannes G.; Lingott, Torsten; Gutirrez, Jos Mara; Liedl, Klaus R. (2010): Backbone Flexibility Controls the Activity and Specificity of a Protein−Protein Interface: Specificity in Snake Venom Metalloproteases.
    In: Journal of the American Chemical Society 132/30, S. 10330 - 10337. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • GRIENKE, U.; SCHMIDTKE, M.; KIRCHMAIR, J.; STUPPNER, H.; LIEDL, K.; ROLLINGER, J.M. (2010): Discovery of novel neuraminidase inhibiting scaffolds from Alpinia katsumadai.
    In: Planta Medica 76/12, S. 1179.

Sammelbandaufsatz (Originalarbeit)
  • Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Ab Initio Quantum Mechanical Charge Field Molecular Dynamics. A Nonparametrized First-Principle Approach to Liquids and Solutions.
    In: Sabin, John R.; Brändas, Erkki: Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods. Amsterdam [u.a.]: Elsevier (= Advances in Quantum Chemistry, 59), ISBN 978-0-12-380898-1, S. 213 - 246. (DOI)

  • Rode, Bernd M.; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R. (2010): Simulations of Liquids and Solutions Based on Quantum Mechanical Forces.
    In: van Eldik, Rudi; Harvey, Jeremy: Theoretical and Computational Inorganic Chemistry. New York: Academic Press / Amsterdam [u.a.]: Elsevier (= Advances in Inorganic Chemistry, 62), ISBN 978-0-12-380874-5. (Weblink)

  • Wallnoefer, Hannes G.; Fox, Thomas; Liedl, Klaus R. (2010): Challenges for Computer Simulations in Drug Design.
    In: Paneth, Piotr; Dybala-Defratyka, Agnieszka: Kinetics and Dynamics. From Nano- to Bio-Scale. New York: Springer (= Challenges and Advances in Computational Chemistry and Physics, 12), ISBN 978-90-481-3033-7, S. 431 - 463. (DOI)

Beitrag in Proceedingsband (Full Paper)
  • Rode, Bernd M. (2010): Zufall oder Naturgesetze? Wie weit kann die Naturwissenschaft spezifische Eigenschaften der physikalischen und chemischen Evolution erklären?
    In: Thim-Mabrey, Christiane; Brack-Bernsen, Lis; Täuber, Daniela: Naturwissenschaftliche Aussagen und sozial verantwortbare Entscheidungen. Norderstedt: Books on Demand (BoD), ISBN 978-3-8423-4655-0, S. 113 - 129.

Beitrag in Proceedingsband (Abstract)
  • GRIENKE, U.; SCHMIDTKE, M.; KIRCHMAIR, J.; STUPPNER, H.; LIEDL, K.R.; ROLLINGER, J.M. (2010): Identification of novel antiinfluenza constituents from Alpinia katsumadai.
    In: Huber, L.; Striessnig, J.: 2nd LIFE SCIENCE Meeting, Innsbruck Universities, Igls, Tyrol. September 24 - 25, 2010. Innsbruck: Leopold-Franzens-Universität Innsbruck, S. 22. (Weblink)