Publications

Publications 2020

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals
  • Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)

  • Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)
  • Hesselmann, S.; Honerkamp, C.; Wessel, S.; Lang, T. C. (2020): Quantifying the fragility of unprotected quadratic band crossing points.
    In: Physical Review B (Condensed Matter) 101/7, No. 075128. (Web link)

  • O’Donnchaa, Fearghal; Iakymchukb, Roman; Akhrieva, Albert; Gschwandtner, Philipp; Thoman, Peter; Hellerd, Thomas; Aguilarb, Xavier; Dicheve, Kiril; Gillane, Charles; Markidis, Stefano; Laure, Erwin; Ragnolia, Emanuele; Vassiliadisa, Vassilis; Johnston, Michael; Jordan, Herbert; Fahringer, Thomas (online first 2020): AllScale toolchain pilot applications: PDE based solvers using a parallel development environment.
    In: Computer Physics Communications, No. 107089. (DOI) (Web link)

  • Toikka, L. A. (2020): Disorder-induced two-body localised state in interacting quantum walks.
    In: Physical Review B (Condensed Matter) 101, No. 064202. (DOI) (Web link)

Publications 2019

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals
  • Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)

  • Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)
  • Baloglou, Aristeidis; Ončák, Milan; Grutza, Marie-Luise; van der Linde, Christian; Kurz, Philipp; Beyer, Martin K. (2019): Structural Properties of Gas Phase Molybdenum Sulfide Clusters [Mo3S13]2–, [HMo3S13]−, and [H3Mo3S13]+ as Model Systems of a Promising Hydrogen Evolution Catalyst.
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 123/13, pp. 8177 - 8186. (DOI) (Web link)

  • Barwa, Erik; Ončák, Milan; Pascher, Tobias F.; Taxer, Thomas; van der Linde, Christian; Beyer, Martin K. (2019): CO2/O2 Exchange in Magnesium–Water Clusters Mg+(H2O)n.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 123/1, pp. 73 - 81. (Full-text) (DOI) (Web link)

  • Deepankeaw, N.; Maihom, T.; Probst, M.; Prasertsab, A.; Homlamai, K.; Sittiwong, J.; Limtrakul, J. (2019): Phenol Tautomerization Catalyzed by Acid-Base Pairs in Lewis Acidic Beta Zeolites: A Computational Study.
    In: ChemPhysChem 20/16, pp. 2122 - 2126. (DOI) (Web link)

  • Dietz, Sebastian; Kneringer, Philipp; Mayr, Georg; Zeileis, Achim (2019): Forecasting Low-Visibility Procedure States with Tree-Based Statistical Methods.
    In: Pure and Applied Geophysics 176/6, pp. 2631 - 2644. (Full-text) (DOI) (Web link)

  • Held, M.; Wiesenberger, M.; Kendl, A. (2019): The collisional drift wave instability in steep density gradient regimes.
    In: Nuclear Fusion 59/2, p. 026015. (DOI) (Web link)

  • Heller, Jakob; Ončák, Milan; Bersenkowitsch, Nina K.; van der Linde, Christian; Beyer, Martin K. (2019): Infrared multiple photon dissociation of cesium iodide clusters doped with Mono-, Di- and Triglycine.
    In: European Journal of Mass Spectrometry 25/1, pp. 122 - 132. (Full-text) (DOI) (Web link)

  • Herburger, A.; Ončák, M.; Barwa, E.; van der Linde, C.; Beyer, M.K. (2019): Carbon-carbon bond formation in the reaction of hydrated carbon dioxide radical anions with 3-butyn-1-ol.
    In: International Journal of Mass Spectrometry 435, pp. 101 - 106. (DOI) (Web link)

  • Herburger, Andreas; Oncak, Milan; Siu, Chi-Kit; Demissie, Ephrem G.; Heller, Jakob; Tang, Wai Kit; Beyer, Martin K. (2019): Infrared Spectroscopy of Size‐Selected Hydrated Carbon Dioxide Radical Anions CO2.−(H2O)n (n=2–61) in the C−O Stretch Region.
    In: Chemistry - A European Journal 25/43, pp. 10165 - 10171. (Full-text) (DOI) (Web link)

  • Hofer, Thomas S.; Kilchert, Franziska M.; Tanjung, Bagas A. (2019): An effective partial charge model for bulk and surface properties of cubic ZrO2, Y2O3 and yttrium-stabilised zirconia.
    In: Physical Chemistry Chemical Physics 21, pp. 25635 - 25648. (DOI) (Web link)

  • Huber, S.; Mauracher, A.; Süß, D.; Sukuba, I.; Urban, J.; Borodin, D.; Probst, M. (2019): Total and partial electron impact ionization cross sections of fusion-relevant diatomic molecules.
    In: The Journal of Chemical Physics 150/2, No. 024306. (DOI) (Web link)

  • Huber, S.E.; Süß, D.; Probst, M.; Mauracher, A. (2019): Electron impact ionisation cross sections of cis- and trans-diamminedichloridoplatinum(II) and its hydrolysis products.
    In: MOLECULAR PHYSICS 117/17, pp. 2233 - 2240. (DOI) (Web link)

  • Kuenzer, Ulrich; Hofer, Thomas S. (2019): A four-dimensional Numerov approach and its application to the vibrational eigenstates of linear triatomic molecules- The interplay between anharmonicity and inter-mode coupling.
    In: Chemical Physics 520, pp. 88 - 99. (DOI) (Web link)

  • Kuenzer, Ulrich; Hofer, Thomas S. (2019): A periodic Numerov approach applied to the torsional tunneling splitting in hydrogen peroxide, aliphatic alcohols and phenol.
    In: Chemical Physics Letters 728, pp. 195 - 200. (DOI) (Web link)

  • Lang, T. C.; Läuchli, A. M. (2019): Quantum Monte Carlo simulation of the chiral Heisenberg Gross-Neveu-Yukawa phase transition with a single Dirac cone.
    In: Physical Review Letters 123/13, No. 137602. (DOI) (Web link)

  • Läuchli, A. M.; Sudan, J.; Moessner, R. (2019): The S=1/2 Kagome Heisenberg Antiferromagnet Revisited.
    In: Physical Review B (Condensed Matter) 100/15, No. 155142. (DOI) (Web link)

  • Maihom, T.; Probst, M.; Limtrakul, J. (2019): Computational study of the carbonyl-ene reaction between formaldehyde and propylene encapsulated in coordinatively unsaturated metal-organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn).
    In: Physical Chemistry Chemical Physics 21/5, pp. 2783 - 2789. (DOI) (Web link)

  • Mendes, M.; Probst, M.; Maihom, T.; García, G.; Limao-Vieira, P. (2019): Selective Bond Excision in Nitroimidazoles by Electron Transfer Experiments.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 123/18, pp. 4068 - 4073. (DOI) (Web link)

  • Naz, Zobia; Moin, Tarique S.; Hofer, Thomas S. (2019): Hydration of Closely Related Manganese and Magnesium Porphyrins in Aqueous Solutions: Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 123/50, pp. 10769 - 10779. (DOI) (Web link)

  • Pascher, T. F.; Ončák, M.; van der Linde, C.; Beyer, M. K. (2019): Release of Formic Acid from Copper Formate: Hydride, Proton Coupled Electron and Hydrogen Atom Transfer All Play their Role.
    In: ChemPhysChem 20/11, pp. 1420 - 1424. (Full-text) (DOI) (Web link)

  • Prasetyo, Niko; Hofer, Thomas S. (2019): Adsorption and dissociation of water molecules at the α-Al2O3 (0001) surface: A 2-dimensional hybrid self-consistent charge density functional based tight-binding/molecular dynamics (2D SCC-DFTB/MM MD) simulation study.
    In: COMPUTATIONAL MATERIALS SCIENCE 164, pp. 195 - 204. (DOI) (Web link)

  • Saleh, Muhammad; Hofer, Thomas S. (2019): A DFTB/MM MD Approach for Solid-State Interfaces: Structural and Dynamical Properties of H2O and NH3 on R-TiO2 (001).
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 123/12, pp. 7230 - 7245. (DOI) (Web link)

  • Saputri, Wahyu D.; Hidayat, Yuniawan; Wijaya, Karna; Dwi Pranowo, Harno; Hofer, Thomas S. (2019): The Solvation of Cu2+ in 18.6% Aqueous Ammonia: Insight from Ab Initio Quantum Mechanical Charge Field Molecular Dynamics (QMCF MD).
    In: Journal of Molecular Liquids 275, pp. 859 - 866. (DOI) (Web link)

  • Saputri, Wahyu Dita; Hidayat, Yuniawan; Wijaya, Karna; Dwi Pranowo, Harno; Hofer, Thomas S. (2019): Investigation of the preferential solvation and dynamical properties of Cu+ in 18.6% aqueous ammonia solution using ab initio quantum mechanical charge field (QMCF) molecular dynamics and NBO analysis.
    In: Journal of Molecular Liquids 275, pp. 859 - 866. (DOI) (Web link)

  • Taxer, T.; Ončák, M.; Barwa, E.; van der Linde, C.; Beyer, M.K. (2019): Electronic Spectroscopy and Nanocalorimetry of Hydrated Magnesium Ions [Mg(H2O)n]+, n = 20-70: Spontaneous Formation of a Hydrated Electron?
    In: Faraday Discussions 217, pp. 584 - 600. (Full-text) (DOI) (Web link)

  • Toikka, L. A. (2019): Non-Abelian Majorana fermions in topological s-wave Fermi superfluids.
    In: New Journal of Physics 21, No. 113033. (DOI) (Web link)

  • Toikka, L. A.; Andreanov. A. (2019): Necessary and sufficient conditions for flat bands in M-dimensional N-band lattices with complex-valued nearest-neighbour hopping.
    In: Journal of Physics A-Mathematical and Theoretical 52/2, No. 02LT04. (DOI) (Web link)

  • Vanderstraeten, L.; Vanhecke, B.; Läuchli, A. M.; Verstraete, F. (2019): Approaching the Kosterlitz-Thouless transition for the classical XY model with tensor networks.
    In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 100/6, No. 062136. (DOI) (Web link)

  • Wiesenberger, M.; Einkemmer, L.; Held, M.; Gutierrez-Milla, A.; Saez, X.; Iakymchuk, R. (2019): Reproducibility, accuracy and performance of the Feltor code and library on parallel computer architectures.
    In: Computer Physics Communications 238, pp. 145 - 156. (DOI) (Web link)

Journal Article (Other)
  • Hesselmann, S.; Lang, T. C.; Schuler, M.; Wessel, S.; Läuchli, A. M. (2019): Comment on: The role of electron-electron interactions in two-dimensional Dirac fermions.
    In: Science 366/6470, p. eaav6869. (DOI) (Web link)

Proceedings Article (Full Paper)
  • Aguilar, Xavier; Jordan, Herbert; Heller, Thomas; Hirsch, Alexander; Fahringer, Thomas; Laure, Erwin (2019): An On-line Performance Introspection Framework for Task-based Runtime Systems.
    In: Rodrigues, Joao M.F.; Cardoso, Pedro J.S.; ed al: Proceedings of the 19th International Conference of Computational Science (ICCS 2019). Cham: Springer Nature (= Lecture Notes in Computer Science, 11536 / Theoretical Computer Science and General Issues, 11536)., ISBN 978-3-030-22733-3, pp. 238 - 252. (DOI) (Web link)

  • Akhriev, Albert; O'Donncha, Fearghal; Gschwandtner, Philipp; Jordan, Herbert (2019): A localised data assimilation framework within the ‘AllScale’ parallel development environment.
    In: Proceedings of OCEANS 2018 MTS/IEEE Charleston. 22-25 Oct. 2018, Charleston. IEEE Conference eXpress Publishing., ISBN 978-1-5386-4815-5, No. 08604556. (Web link)

Other Publications

Electronic Publication, Scientific
  • Boos, C.; Ganahl, C.; Lajkó, M.; Nataf, P.; Penc, K.; Läuchli, A. M.; Schmidt, K. P.; Mila, F. (2019): Time-reversal symmetry breaking Abelian chiral spin liquid in Mott phases of three-component fermions on the triangular lattice. (Web link)

  • Muñoz Mateo, A.; Rubo, Y. G.; Toikka, L. A. (2019): Long Josephson junctions with exciton-polariton condensates. (Web link)

  • Rader, M.; Läuchli, A. M. (2019): Floating Phases in One-Dimensional Rydberg Ising Chains. (Web link)

  • Schuler, M.; Hesselmann, S.; Whitsitt, S.; Lang, T. C.; Wessel, S.; Läuchli, A. M. (2019): Torus Spectroscopy of the Gross-Neveu-Yukawa Quantum Field Theory: Free Dirac versus Chiral Ising Fixed Point. (Web link)

  • Toikka, L. A.; Andreanov, A. (2019): Many-body dynamical localisation of coupled quantum kicked rotors. (Web link)

  • Wietek, A.; Läuchli, A. M. (2019): Valence bond solid and possible deconfined quantum criticality in an extended kagome lattice Heisenberg antiferromagnet. (Web link)

Electronic Publication, Transfer-Oriented
  • Fahringer, Thomas (2019): New HPC tool chain provides optimal trade-offs between performance and resource efficiency. (Web link)

Media Contributions

Article in Popular Magazine
  • Gschwandtner, Philipp: Auf Hochleistung rechnen (Interview).
    In: zukunft forschung - Magazin für Wissenschaft und Forschung der Universität Innsbruck of 2019-07-04. (Web link)

Contribution to Telecast
  • Gschwandtner, Philipp: Österreich Bild: Bits und Berge – 350 Jahre Forschung in Innsbruck (Interview).
    In: ORF II of 2019-11-03.

  • Gschwandtner, Philipp: Fest der Wissenschaft (Interview).
    In: ORF Tirol Heute of 2019-06-15.

Newspaper Article
  • Fahringer, Thomas: Übersetzer für eine parallele Computerwelt.
    In: Dolomiten of 2019-06-28.

Contribution to Radio Programme
  • Gschwandtner, Philipp: Fest der Wissenschaft (Interview).
    In: ORF Radio Tirol of 2019-06-15.

Publications 2018

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals
  • Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)

  • Mapelli, Michela: Scientific Editor (Member of the Editorial Board) - Computational Astrophysics and Cosmology - SpringerOpen, 2017-01-01 - 2018-08-31. (Web link)

  • Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)
  • Baloglou, Aristeidis; Ončák, Milan; van der Linde, Christian; Beyer, Martin K. (2018): Gas-Phase Reactivity Studies of Small Molybdenum Cluster Ions with Dimethyl Disulfide.
    In: TOPICS IN CATALYSIS 61/1-2, pp. 20 - 27. (Full-text) (DOI) (Web link)

  • Bersenkowitsch, Nina; Ončák, Milan; van der Linde, Christian; Herburger, Andreas; Beyer, Martin K. (2018): Photochemistry of glyoxylate embedded in sodium chloride clusters, a laboratory model for tropospheric sea-salt aerosols.
    In: Physical Chemistry Chemical Physics 20, pp. 8143 - 8151. (Full-text) (DOI) (Web link)

  • Bersenkowitsch, N.K.; Ončák, M.; Heller, J.; van der Linde, C.; Beyer, M.K. (2018): Photodissociation of Sodium Iodide Clusters Doped with Small Hydrocarbons.
    In: Chemistry - A European Journal 24/47, pp. 12433 - 12443. (Full-text) (DOI) (Web link)

  • Chen, L.; Sukuba, I.; Probst, M.; Kaiser, A. (2018): Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations.
    In: Journal of Nuclear Materials 16, pp. 149 - 157. (DOI) (Web link)

  • Goger, B.; Rotach, M.W.; Gohm, A.; Fuhrer, O.; Stiperski, I.; Holtslag, A. (2018): The Impact of Three-Dimensional Effects on the Simulation of Turbulence Kinetic Energy in a Major Alpine Valley.
    In: Boundary-Layer Meteorology 168/1, pp. 1 - 27. (DOI) (Web link)

  • Hofer, Thomas S.; Wiedemair, Martin J. (2018): Towards a dissociative SPC-like water model II. The impact of Lennard-Jones and Buckingham non-coulombic forces.
    In: Physical Chemistry Chemical Physics 20/45, pp. 28523 - 28534. (DOI) (Web link)

  • Kaiser, A.; Postler, J.; Oncak, M.; Kuhn, M.; Renzler, M.; Spieler, S.; Simpson, M.; Gatchell, M.; Beyer, M.K.; Wester, R.; Gianturco, F.A.; Scheier, P.; Calvo, F.; Yurtsever, E. (2018): Isomeric Broadening of C60+ Electronic Excitation in Helium Droplets: Experiments Meet Theory.
    In: Journal of Physical Chemistry Letters 9/6, pp. 1237 - 1242. (Full-text) (DOI)

  • Kuenzer, Ulrich; Klotz, Martin; Hofer, Thomas S. (2018): Probing vibrational coupling via a grid-based quantum approach-an efficient strategy for accurate calculations of localized normal modes in solid-state systems.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 39/26, pp. 2196 - 2209. (DOI) (Web link)

  • Lienhard, V.; De Léséleuc, S.; Barredo, D.; Lahaye, T.; Browaeys, A.; Schuler, M.; Henry, L.-P.; Läuchli, A. M. (2018): Observing the Space- and Time-Dependent Growth of Correlations in Dynamically Tuned Synthetic Ising Models with Antiferromagnetic Interactions.
    In: Physical Review X 8/2, No. 021070. (DOI) (Web link)

  • Mahmoodi-Darian, M.; Huber, S.E.; Mauracher, A..; Probst, M.; Denifl, S.; Scheier, P.; Märk, T.D. (2018): Temperature dependence of dissociative electron attachment to bromo-chlorotoluene isomers: Competition between detachment of Cl− and Br−.
    In: The Journal of Chemical Physics 148/7, No. 074301. (DOI) (Web link)

  • Maihom, Thana; Sawangphruk, Montree; Probst, Michael; Limtrakul, Jumras (2018): A computational study of the catalytic aerobic epoxidation of propylene over the coordinatively unsaturated metal–organic framework Fe3(btc)2: formation of propylene oxide and competing reactions.
    In: Physical Chemistry Chemical Physics 20/9, pp. 6726 - 6734. (DOI)

  • Ončák, M.; Taxer, T.; Barwa, E.; van der Linde, C.; Beyer, M.K. (2018): Photochemistry and spectroscopy of small hydrated magnesium clusters Mg+(H2O)n, n = 1–5.
    In: The Journal of Chemical Physics 149, No. 044309. (Full-text) (DOI) (Web link)

  • Prasertsab, Anittha; Maihom, Thana; Probst, Michael; Wattanakit, Chularat; Limtrakul, Jumras (2018): Furfural to Furfuryl Alcohol: Computational Study of the Hydrogen Transfer on Lewis Acidic BEA Zeolites and Effects of Cation Exchange and Tetravalent Metal Substitution.
    In: Inorganic Chemistry 57/11, pp. 6599 - 6605. (DOI)

  • Prasetyo, Niko; Hofer, Thomas S. (2018): Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study.
    In: Journal of Chemical Theory and Computation 14/12, pp. 6472 - 6483. (DOI) (Web link)

  • Prasetyo, Niko; Hünenberger, Philippe H.; Hofer, Thomas S. (2018): Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li+ Using ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations.
    In: Journal of Chemical Theory and Computation 14/12, pp. 6443 - 6459. (DOI) (Web link)

  • Rader, M.; Läuchli, A. M. (2018): Finite Correlation Length Scaling in Lorentz-Invariant Gapless iPEPS Wave Functions.
    In: Physical Review X 8/3, No. 031030. (DOI) (Web link)

  • Romen, C.; Läuchli, A. M. (2018): Chiral Mott insulators in frustrated Bose-Hubbard models on ladders and two-dimensional lattices: A combined perturbative and density matrix renormalization group study.
    In: Physical Review B (Condensed Matter) 98/5, No. 054519. (DOI) (Web link)

  • Saleh, Muhammad; Hofer, Thomas S (2018): Square planar or octahedral after all? The indistinct solvation of platinum(II).
    In: Dalton Transactions 47, pp. 13032 - 13045. (DOI) (Web link)

  • Simon, Thorsten; Fabsic, Peter; Mayr, Georg J.; Umlauf, Nikolaus; Zeileis, Achim (2018): Probabilisitc Forecasting of Thunderstorms in the Eastern Alps.
    In: Monthly Weather Review 146/9, pp. 2999 - 3009. (DOI) (Web link)

  • Thoman, Peter; Dichev, Kiril; Heller, Thomas; Iakymchuk, Roman; Aguilar, Xavier; Hasanov, Khalid; Gschwandtner, Philipp; Lemarinier, Pierre; Markidis, Stefano; Jordan, Herbert; Fahringer, Thomas; Katrinis, Kostas; Laure, Erwin (2018): A taxonomy of task-based parallel programming technologies for high-performance computing.
    In: JOURNAL OF SUPERCOMPUTING 74/4, pp. 1422 - 1432. (DOI) (Web link)

  • Weichselbaum, A.; Capponi, S.; Lecheminant, P.; Tsvelik, A. M.; Läuchli, A. M. (2018): Unified Phase Diagram of Antiferromagnetic SU(N) Spin Ladders.
    In: Physical Review B (Condensed Matter) 98/8, No. 085104. (DOI) (Web link)

  • Wiesenberger, M.; Held, M.; Einkemmer, L.; Kendl, A. (2018): Streamline integration as a method for structured grid generation in X-point geometry.
    In: Journal Of Computational Physics 373, pp. 370 - 384. (DOI) (Web link)

  • Wietek, A.; Läuchli, A. M. (2018): Sublattice coding algorithm and distributed memory parallelization for large-scale exact diagonalizations of quantum many-body systems.
    In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 98/3, No. 033309. (DOI)

Journal Article (Review)
  • Serafin, S.; Adler, B.; Cuxart, J.; De Wekker, S.F.J.; Gohm, A.; Grisogono, B.; Kalthoff, N.; Kirschbaum, D.J.; Rotach, M.; Schmidli, J.; Stiperski, I.; Vecenaj, Z.; Zardi, D. (2018): Exchange Processes in the Atmospheric Boundary Layer Over Mountainous Terrain.
    In: Atmosphere 9/3, No. 102. (DOI) (Web link)

Journal Article (Editorial)
  • Hofer, Thomas S.; de Visser, Sam P. (2018): Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications.
    In: Frontiers in Chemistry 6, No. 357. (DOI) (Web link)

Media Contributions

Contribution to Telecast
  • Simon, Thorsten: Vom Blitz getroffen.
    In: ORF - Landesstudio Tirol of 2018-07-06.

Newspaper Article
  • Simon, Thorsten: Gewitter: Wo die Blitze niedergehen.
    In: wissenswert - Magazin der Leopold-Franzens-Universität Innsbruck of 2018-06-12. (Web link)

Publications 2017

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals
  • Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)

  • Mapelli, Michela: Scientific Editor (Member of the Editorial Board) - Computational Astrophysics and Cosmology - SpringerOpen, 2017-01-01 - 2018-08-31. (Web link)

  • Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)
  • Bercx, M; Hofmann, J. S.; Assaad, F. F.; Lang, T. C. (2017): Spontaneous particle-hole symmetry breaking of correlated fermions on the Lieb lattice.
    In: Physical Review B (Condensed Matter) 95/3, No. 035108. (DOI) (Web link)

  • Brezinsek, S.; ..., ...; Huber, S.; ..., ...; Kaiser, A.; ..., ...; Probst, M.; ..., ...; Sukuba, I.; et., al (2017): Plasma–wall interaction studies within the EUROfusion consortium: progress on plasmafacing components development and qualification.
    In: Nuclear Fusion 57, pp. 116041 - 116049. (DOI) (Web link)

  • Hernandez Vera, M.; Schiller, S.; Wester, R.; Gianturco, F. A. (2017): Rotationally inelastic cross sections, rates and cooling times for para-H2+, ortho-D2+ and HD+ in cold helium gas.
    In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 71, No. 106. (DOI)

  • Hernandez-Vera, M.; Gianturco, F. A.; Wester, R.; Da Silva Jr., H.; Dulieu, O.; Schiller, S. (2017): Rotationally inelastic collisions of H2+ ions with He buffer gas: Computing cross sections and rates.
    In: The Journal of Chemical Physics 146/12, No. 124310. (DOI)

  • Hitzenberger, M; Schuster, D.; Hofer, T.S. (2017): The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study.
    In: Frontiers in Chemistry 5, No. 76. (DOI) (Web link)

  • Huber, Stefan E.; Mauracher, Andreas; Sukuba, Ivan; Urban, Jan; Maihom, Thana; Probst, Michael (2017): Electron impact ionisation cross sections of iron oxides.
    In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 71/12, No. 335. (Full-text) (DOI) (Web link)

  • Impeng, Sarawoot; Siwaipram, Siwarut; Bureekaew, Sareeya; Probst, Michael (2017): Ethane C–H bond activation on the Fe(IV)–oxo species in a Zn-based cluster of metal–organic frameworks: a density functional theory study.
    In: Physical Chemistry Chemical Physics 19/5, pp. 3782 - 3791. (DOI)

  • Iskandarov, I.; Gianturco, F.A.; Hernandez Vera, M.; Wester, R.; Da Silva Jr., H.; Dulieu, O. (2017): Shape and strength of dynamical couplings between vibrational levels of the H2+, HD+ and D2+ molecularions in collision with he as a buffer gas.
    In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 71, No. 141. (DOI)

  • Kendl, A.; Danler, G.; Wiesenberger, M.; Held, M. (2017): Interchange Instability and Transport in Matter-Antimatter Plasmas.
    In: Physical Review Letters 118/23, Nr. 235001. (DOI) (Web link)

  • Ketrat, Sombat; Maihom, Thana; Wannakao, Sippakorn; Probst, Michael; Nokbin, Somkiat; Limtrakul, Jumras (2017): Coordinatively Unsaturated Metal-Organic Frameworks M3(btc)2 (M = Cr, Fe, Co, Ni, Cu, and Zn) Catalyzing the Oxidation of CO by N2O: Insight from DFT Calculations.
    In: Inorganic Chemistry 56/22, pp. 14005 - 14012. (DOI) (Web link)

  • Krimphoff, C.; Haque, M.; Läuchli, A. M. (2017): Propagation and jamming dynamics in Heisenberg spin ladders.
    In: Physical Review B (Condensed Matter) 95/14, No. 144308. (DOI) (Web link)

  • Lengyel, J.; Ončák, M.; Fedor, J.; Kočišek, J.; Pysanenko, A.; Beyer, M.K.; Fárník, M. (2017): Electron-triggered chemistry in HNO3/H2O complexes.
    In: Physical Chemistry Chemical Physics 19, pp. 11753 - 11758. (Full-text) (DOI) (Web link)

  • Lengyel, Jozef; Ončák, Milan; Herburger, Andreas; van der Linde, Christian; Beyer, Martin K. (2017): Infrared spectroscopy of O˙− and OH− in water clusters: evidence for fast interconversion between O˙− and OH˙OH−.
    In: Physical Chemistry Chemical Physics 19, pp. 25346 - 25351. (Full-text) (DOI) (Web link)

  • Leukauf, D.; Gohm, A.; Rotach, M. (2017): Toward Generalizing the Impact of Surface Heating, Stratification, and Terrain Geometry on the Daytime Heat Export from an Idealized Valley.
    In: Journal of Applied Meteorology and Climatology 56/10, pp. 2711 - 2727. (DOI) (Web link)

  • Meyer, O.H.H.; Kendl, A. (2017): Isotope effect on filament dynamics in fusion edge Plasmas.
    In: Plasma Physics and Controlled Fusion 59/6, Nr. 065001. (DOI)

  • Moin, S. Tarique; Hofer, Thomas S. (2017): Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study.
    In: Physical Chemistry Chemical Physics 19/45, pp. 30822 - 30833. (DOI)

  • Passler, Peter P.; Hofer, Thomas S. (2017): Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 38/5, pp. 265 - 275. (DOI)

  • Peer, J.; Kendl, A.; Ribeiro, T.T.; Scott, B.D. (2017): Gyrofluid computation of magnetic perturbation effects on turbulence and edge localized bursts.
    In: Nuclear Fusion 57/8, Nr. 086026. (DOI) (Web link)

  • Phattharasupakun, Nutthaphon; Wutthiprom, Juthaporn; Kaenket, Surasak; Maihom, Thana; Limtrakul, Jumras; Probst, Michael; Nagarkar, Sanjog S.; Horike, Satoshi; Sawangphruk, Montree (2017): A proton-hopping charge storage mechanism of ionic one-dimensional coordination polymers for high-performance supercapacitors.
    In: Chemical Communications 53/86, pp. 11786 - 11789. (DOI)

  • Prasetyo, Niko; Utami, Wiji; Armunanto, Ria; Hofer, Thomas S. (2017): Exploring structure and dynamics of solvated Ca (II) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation.
    In: Journal of Molecular Liquids 242, pp. 286 - 292. (DOI)

  • Reitberger, Klaus; Kissmann, Ralf; Reimer, Anita; Reimer, Olaf (2017): 3D Magnetohydrodynamic Models of Nonthermal Photon Emission in the Binary System γ² Velorum.
    In: The Astrophysical Journal 847/1, No. 40. (DOI) (Web link)

  • Ribar, A.; Fink, K.; Probst, M.; Huber, S.E.; Feketeová, L.; Denifl, S. (2017): Isomer Selectivity in Low-Energy Electron Attachment to Nitroimidazoles.
    In: Chemistry - A European Journal 23/52, pp. 12892 - 12899. (DOI)

  • Rotach, M. W.; Stiperski, I.; Fuhrer, O.; Goger, B.; Gohm, A.; Obleitner, F.; Rau, G.; Sfyri, E.; Vergeiner, J. (2017): Investigating Exchange Processes over Complex Topography: the Innsbruck-Box (i-Box).
    In: Bulletin Of The American Meteorological Society 98/4, pp. 787 - 805. (DOI) (Web link)

  • Saleh, Muhammad; Hofer, Thomas S. (2017): Palladium(II) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD.
    In: Dalton Transactions 46/29, pp. 9630 - 9638. (DOI)

  • Sammon, Matthew S.; Ončák, Milan; Beyer, Martin K. (2017): Theoretical simulation of the infrared signature of mechanically stressed polymer solids.
    In: Beilstein Journal of Organic Chemistry 13, pp. 1710 - 1716. (Full-text) (DOI) (Web link)

  • 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, pp. 11990 - 12001. (DOI)

  • Simon, Thorsten; Umlauf, Nikolaus; Zeileis, Achim; Mayr, Georg J.; Schulz, Wolfgang; Diendorfer, Gerhard (2017): Spatio-temporal modelling of lightning climatologies for complex terrain.
    In: Natural Hazards and Earth System Sciences 17/3, pp. 305 - 314. (DOI)

  • Stauffer, R.; Umlauf, N.; Messner, J. W.; Mayr, G. J.; Zeileis, A. (2017): Ensemble Postprocessing of Daily Precipitation Sums over Complex Terrain Using Censored High-Resolution Standardized Anomalies.
    In: Monthly Weather Review 145/3, pp. 955 - 969. (DOI) (Web link)

  • Stauffer, Reto; Messner, J.W.; Mayr, G. J.; Umlauf, Nikolaus; Zeileis, Achim (2017): Spatio-temporal precipitation climatology over complex terrain using a censored additive regression model.
    In: International Journal Of Climatology 37/7, pp. 3264 - 3275. (DOI)

  • Stegmeir, A.; Maj, O.; Coster, D.; Lackner, K.; Held, M.; Wiesenberger, M. (2017): Advances in the flux-coordinate independent approach.
    In: Computer Physics Communications 213, pp. 111 - 121. (DOI)

  • Sukuba, I.; Kaiser, A.; Huber, S.; Urban, J.; Probst, M. (2017): Energetics and reactivity of small beryllium deuterides.
    In: JOURNAL OF MOLECULAR MODELING 23, Nr. 203. (DOI) (Web link)

  • Whitsitt, S.; Schuler, M.; Henry, L.-P.; Läuchli, A. M.; Sachdev, S. (2017): Spectrum of the Wilson-Fisher conformal field theory on the torus. Editors' Suggestion.
    In: Physical Review B (Condensed Matter) 96/3, No. 035142. (DOI) (Web link)

  • Wiedemair, Martin J.; Hofer, Thomas S. (2017): Towards a dissociative SPC-like water model – probing the impact of intramolecular Coulombic contributions.
    In: Physical Chemistry Chemical Physics 19/47, pp. 31910 - 31920. (DOI)

  • Wiesenberger, M.; Held, M.; Kube, R.; Garcia. O.E. (2017): Unified transport scaling laws for plasma blobs and depletions.
    In: Physics of Plasmas 24/6, Nr. 064502. (DOI) (Web link)

  • Wietek, A.; Läuchli, A. M. (2017): Chiral Spin Liquid and Quantum Criticality in Extended S=1/2 Heisenberg Models on the Triangular Lattice.
    In: Physical Review B (Condensed Matter) 95/3, No. 035141. (DOI) (Web link)

  • Zayed, M. E.; Rüegg, C.; Larrea, J.; Läuchli, A. M.; Panagopoulos, C.; Saxena, S. S.; Ellerby, M.; McMorrow, D. F.; Straessle, T.; Klotz, S.; Hamel, G.; Sadykov, R. A.; Pomjakushin, V.; Boehm, M.; Jimenez-Ruiz, M.; Schneidewind, A.; Pomjakushina, E.; Stingaciu, M.; Conder, K.; Ronnow, H. M. (2017): 4-spin plaquette singlet state in the Shastry–Sutherland compound SrCu2(BO3)2.
    In: Nature Physics 13/10, pp. 962 - 966. (DOI) (Web link)

Journal Article (Proceedings Paper)
  • Grimaldo, E.; Reimer, A.; Kissmann, R. (2017): Combined magnetohydrodynamic-Monte Carlo simulations of proton acceleration in colliding wind binaries.
    In: AIP Conference Proceedings 1792/1, No. 040031. (DOI) (Web link)

  • Hagelberg, F.; Kaiser, A.; Sukuba, I.; Probst, M. (2017): Spin filter properties of armchair graphene nanoribbons with substitutional Fe atoms.
    In: MOLECULAR PHYSICS 115/17-18, pp. 2231 - 2241. (DOI) (Web link)

  • Kissmann, R.; Niederwanger, F.; Reimer, O.; Strong, A.W. (2017): Diffuse Gamma Rays in 3D Galactic Cosmic-ray Propagation Models.
    In: AIP Conference Proceedings 1792/1, No. 070011. (DOI) (Web link)

  • Kissmann, R.; Reimer, O.; Niederwanger, F.; Strong, A. (2017): Anisotropic Diffusion in Galactic Cosmic Ray transport using PICARD.
    In: Proceedings of Science ICRC 2017, No. 480. (Web link)

  • Kissmann, Ralf (2017): Galactic cosmic ray propagation models using Picard.
    In: Journal of Physics: Conference Series 837/1, No. 012003. (DOI) (Web link)

  • Niederwanger, F.; Reimer, O.; Kissmann, R.; Popescu, C.C.; Tuffs, R.J. (2017): Consequences of using a new ISRF model for modeling Galactic diffuse gamma-ray emission.
    In: Proceedings of Science ICRC 2017, No. 683. (Web link)

  • Niederwanger, F.; Reimer, O.; Kissmann, R.; Tuffs, R. (2017): The Use Case of a New ISRF on Diffuse Gamma-ray Emission Models.
    In: AIP Conference Proceedings 1792/1, No. 070015. (DOI) (Web link)

  • Reitberger, K.; Kissmann, R.; Reimer, A.; Reimer, O. (2017): MHD Models of Gamma-ray Emission in WR 11.
    In: AIP Conference Proceedings 1792/1, No. 040008. (DOI) (Web link)

Proceedings Article (Full Paper)
  • Kofler, Klaus; Durillo, Juan J.; Fahringer, Thomas (2017): A Region-Aware Multi-Objective Auto-Tuner for Parallel Programs.
    In: 46th International Conference on Parallel Processing Workshops. ICPPW 2017. Proceedings. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE)., ISBN 978-1-5386-1045-9, pp. 190 - 199. (Web link)

  • Simon, Thorsten; Umlauf, Nikolaus; Mayr, Georg J.; Zeileis, Achim (2017): Boosting multivariate Gaussian models for probabilistic temperature forecasts.
    In: Grzegorczyk, M; Ceoldo, G: Proceedings of the 32nd International Workshop on Statistical Modelling. Volume 1. Groningen, Netherlands. 3-7 July, 2017. Rennes: Institut National des Sciences Appliquees Rennes., pp. 143 - 148. (Web link)

  • Wiesenberger, M.; Held, M.; Kendl, A.; Kube, R.; Garcia, O.E. (2017): Unified transport scaling laws for plasma blobs and depletions.
    In: Fajardo, M.; Westerhof, E.; Riconda, C.; Melzer, A.; Bret, A.; Dromey, B.: 44th EPS Conference on Plasma Physics Proceedings. 26 - 30 June 2017. Mulhouse: European Physical Society (= Europhysics Conference Abstracts (ECA), 41F)., ISBN 979-10-96389-07, No. P1.173. (Web link)

  • Zangerl, Peter; Thoman, Peter; Fahringer, Thomas (2017): Characterizing Performance and Cache Impacts of Code Multi-versioning on Multicore Architectures.
    In: Kotenko, I; Cotronis, Y; Daneshtalab, M: 25th Euromicro International Conference on Parallel, Distributed and Network-based Processing (PDP 2017). St. Petersburg, Russi, 6-8 March 2017. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE)., ISBN 978-1-5090-6058-0, pp. 209 - 213. (DOI) (Web link)

Other Publications

Electronic Publication, Scientific
  • Wietek, A.; Schuler, M.; Läuchli, A. M. (2017): Studying Continuous Symmetry Breaking using Energy Level Spectroscopy. (Web link)

Publications 2016

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals
  • Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)

  • Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)
  • Ehard, B.; Achtert, P.; Dörnbrack, A.; Gisinger, S.; Gumbel, J.; Khaplanov, M.; Rapp, M.; Wagner, J. (2016): Combination of Lidar and Model Data for Studying Deep Gravity Wave Propagation.
    In: Monthly Weather Review 144/1, pp. 77 - 98. (DOI) (Web link)

  • González-Sánchez, L.; Gianturco, F.A.; Wester, R. (2016): State-changing processes for ions in cold traps: LiH− molecules colliding with He as a buffer gas.
    In: Journal Of Physics B: Atomic Molecular And Optical Physics 49/23, Nr. 235201. (Web link)

  • Haider, M.; Steinhauser, D.; Vogelsberger, M.; Genel, S.; Springel, V.; Torrey, P.; Hernquist, L. (2016): Large-scale mass distribution in the Illustris simulation.
    In: Monthly Notices of the Royal Astronomical Society 457/3, pp. 3024 - 3035. (DOI) (Web link)

  • Hebenstreit, M.; Rader, M.; Zillich, R. E. (2016): Dipolar bilayer with antiparallel polarization: A self-bound liquid.
    In: Physical Review A (Atomic, Molecular and Optical Physics) 93/1, No. 013611. (DOI) (Web link)

  • Held, M.; Wiesenberger, M.; Madsen, J.; Kendl, A. (2016): The influence of temperature dynamics and dynamic finite ion Larmor radius effects on seeded high amplitude plasma blobs.
    In: Nuclear Fusion 56/12, Nr. 126005. (DOI) (Web link)

  • Held, M.; Wiesenberger, M.; Stegmeir, A. (2016): Three discontinuous Galerkin schemes for the anisotropic heat conduction equation on non-aligned grids.
    In: Computer Physics Communications 199, pp. 29 - 39. (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, pp. 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. (Full-text) (DOI)

  • Huber, S.E.; Gatchell, M.; Zettergren, H.; Mauracher, A. (2016): A precedent of van-der-Waals interactions outmatching Coulomb Explosion.
    In: CARBON 109, pp. 843 - 850. (DOI)

  • Huber, Stefan E.; Sukuba, Ivan; Urban, Jan; Limtrakul, Jumras; Probst, Michael (2016): Electron impact ionisation cross sections of iron hydrogen clusters.
    In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 70, No. 182. (Full-text) (DOI) (Web link)

  • Iskandarov, I.; Gianturco, F.A.; Carelli, F.; Yurtsever, E.; Wester, R. (2016): Exploring a Dynamical Path For C2H- And NCO- Formation in Dark Molecular Clouds.
    In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 70, No. 38. (DOI) (Web link)

  • Kaiser, Alexander; Ritter, Marcel; Nazmutdinov, Renat; Probst, Michael (2016): Hydrogen Bonding and Dielectric Spectra of Ethylene Glycol-Water Mixtures from Molecular Dynamics Simulations.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 120/40, pp. 10515 - 10523. (DOI) (Web link)

  • Kissmann, R.; Reitberger, K.; Reimer, O.; Reimer, A.; Grimaldo, E. (2016): Colliding-wind Binaries with strong magnetic fields.
    In: The Astrophysical Journal 831/2, Nr. 121. (DOI) (Web link)

  • 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, pp. 31521 - 31533. (DOI)

  • Leukauf, Daniel; Gohm, Alexander; Rotach, Mathias W. (2016): Quantifying horizontal and vertical tracer mass fluxes in an idealized valley during daytime.
    In: Atmospheric Chemistry and Physics 16/20, pp. 13049 - 13066. (DOI)

  • Maihom, Thana; Choomwattana, Saowapak; Wannakao, Sippakorn; Probst, Michael; Limtrakul, Jumras (2016): Ethylene Epoxidation with Nitrous Oxide over Fe–BTC Metal–Organic Frameworks: A DFT Study.
    In: ChemPhysChem 17/21, pp. 3416 - 3422. (DOI)

  • Merluzzi, P.; Busarello, G.; Dopita, M. A.; Haines, C. P.; Steinhauser, D.; Bourdin, H.; Mazzotta, P. (2016): Shapley Supercluster Survey: ram-pressure stripping versus tidal interactions in the Shapley supercluster.
    In: Monthly Notices of the Royal Astronomical Society 460/3, pp. 3345 - 3369. (DOI) (Web link)

  • 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, pp. 2288 - 2295. (DOI)

  • Nataf, P.; Lajkó, M.; Corboz, P.; Läuchli, A. M.; Penc, K.; Mila, F. (2016): Plaquette order in the SU(6) Heisenberg model on the honeycomb lattice.
    In: Physical Review B (Condensed Matter) 93/20, No. 201113(R). (DOI)

  • Nataf, P.; Lajkó, M.; Wietek, A.; Penc, K.; Mila, F.; Läuchli, A. M. (2016): Chiral Spin Liquids in Triangular-Lattice SU(N) Fermionic Mott Insulators with Artificial Gauge Fields.
    In: Physical Review Letters 117/16, Nr. 167202. (DOI) (Web link)

  • Pujari, S.; Lang, T. C.; Murthy, G.; Kaul, R. K. (2016): Interaction-Induced Dirac Fermions from Quadratic Band Touching in Bilayer Graphene.
    In: Physical Review Letters 117/8, Nr. 086404. (Web link)

  • Rancon, A.; Henry, L. P.; Rose, F.; Lopes Cardozo, D.; Dupuis, N.; Holdsworth, P. C. W.; Roscilde, T. (2016): Critical Casimir forces from the equation of state of quantum critical systems.
    In: Physical Review B (Condensed Matter) 94/14, Nr. 140506(R). (Web link)

  • 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, pp. 274 - 278. (DOI)

  • Schuler, M.; Whitsitt, S.; Henry, L. P.; Sachdev, S.; Läuchli, A. M. (2016): Universal Signatures of Quantum Critical Points from Finite-Size Torus Spectra: A Window into the Operator Content of Higher-Dimensional Conformal Field Theories.
    In: Physical Review Letters 117/21, Nr. 210401. (DOI) (Web link)

  • Siedersleben, S.; Gohm, A. (2016): The Missing Link between Terrain-Induced Potential Vorticity Banners and Banded Convection.
    In: Monthly Weather Review 144, pp. 4063 - 4080. (DOI)

  • Steinhauser, Dominik; Schindler, Sabine; Springel, Volker (2016): Simulations of ram-pressure stripping in galaxy-cluster interactions.
    In: Astronomy & Astrophysics 591, No. A51. (DOI) (Web link)

  • Sukuba, Ivan; Kaiser, Alexander; Huber, Stefan E.; Urban, Jan; Probst, Michael (2016): Electron impact ionization cross sections of beryllium-tungsten clusters.
    In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 70/1, Article: 11. (DOI) (Web link)

  • 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, pp. 4983 - 4988. (DOI)

  • Umek, L.; Gohm, A. (2016): Lake and Orographic Effects on a Snowstorm at Lake Constance.
    In: Monthly Weather Review 144, pp. 4687 - 4707. (DOI)

  • Vukotic, B.; Steinhauser, D.; Martinez-Aviles, G.; Cirkovic, M. M.; Micic, M.; Schindler, S (2016): `Grandeur in this view of life': N-body simulation models of the Galactic habitable zone.
    In: Monthly Notices of the Royal Astronomical Society 459/4, pp. 3512 - 3524. (DOI) (Web link)

  • Wannakao, Sippakorn; Maihom, Thana; Probst, Michael; Limtrakul, Jumras; Kongpatpanich, Kanokwan (2016): Porous Materials as a Platform for Highly Uniform Single-Atom Catalysts: Tuning the Electronic Structure for the Low-Temperature Oxidation of Carbon Monoxide.
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 120/35, pp. 19686 - 19697. (DOI) (Web link)

  • Wassermann, J.; Wietek, A.; Hadziioannou, C.; Igel, A. (2016): Toward a Single‐Station Approach for Microzonation: Using Vertical Rotation Rate to Estimate Love‐Wave Dispersion Curves and Direction Finding.
    In: Bulletin of the Seismological Society of America 106/3, pp. 1316 - 1330. (DOI) (Web link)

Journal Article (Meeting-Abstract)
  • Covi, Federico; Gohm, Alexander; Kaser, Georg (2016): Assessing potential reasons for different precipitation patterns on Mount Kenya and Kilimanjaro.
    In: Geophysical Research Abstracts 18, No. 3752. (Web link)

  • Lang, Moritz; Gohm, Alexander; Wagner, Johannes (2016): The impact of embedded valleys on daytime pollution transport over a mountain range.
    In: Geophysical Research Abstracts 18, No. 12063. (Web link)

Book Chapter (Original Paper)
  • Ostermann, Simon; Kecskemeti, Gabor; Taherizadah, Salman; Prodan, Radu; Fahringer, Thomas; Stankovski, Vlado (2016): Decentralised Repositories for Transparent and Efficient Virtual Machine Operations: Architecture of the ENTICE Project.
    In: Kecskemeti, G.; Kertesz, A.; Nemeth, Z.: Developing Interoperable and Federated Cloud Architecture. Hershey, PA: IGI Global., ISBN 978-1-522-50153-4, pp. 170 - 219. (Web link)

Proceedings Article (Full Paper)
  • Goger, B.; Rotach, M.; Gohm, A.; Stiperski, I.; Fuhrer, O. (2016): Current challenges for numerical weather prediction in complex terrain: Topography representation and parameterizations.
    In: 2016 International Conference on High Performance Computing & Simulation (HPCS). Los Alamitos: IEEE Computer Society Press., pp. 890 - 894. (DOI) (Web link)

  • Hendricks, Arne; Heller, Thomas; Jordan, Herbert; Thoman, Peter; Fahringer, Thomas; Fey, Dietmar (2016): The allscale runtime interface: theoretical foundation and concept.
    In: Proceedings of the 9th Workshop on Many-Task Computing on Clouds, Grids, and Supercomputers. New York: ACM Digital Library., pp. 13 - 19. (Web link)

  • Kimovski, Dragi; Saurabh, Nishant; Sec, Sandi; Stefanic, Polona; Kecskemeti, Gabor; Stankovski, Vlado; Prodan, Radu; Fahringer, Thomas (2016): Towards Decentralized Repository Services for Efficient and Transparent Virtual Machine Operations: The ENTICE Approach.
    In: 2016 5h IEEE International Conference on Cloud Networking (CloudNet2016). Los Alamitos: IEEE Computer Society Press., ISBN 978-1-5090-5093-2, pp. 242 - 247. (DOI)

  • Läuchli, A. M.; Schuler, M.; Wietek. A. (2016): Studying Continuous Symmetry Breaking with Exact Diagonalization.
    In: Pavarini, E.; Koch, E.; Van den Brink, J.; Sawatzky, G.: Quantum Materials: Experiments and Theory. Lecture Notes of the Autumn School on Correlated Electrons 2016. Autumn School organized by the Forschungszentrum Jülich and the German Research School for Simulation Sciences at Forschungszentrum Jülich 12 – 16 September 2016. Jülich: Forschungszentrum Jülich (= Schriften des Forschungszentrums Jülich, Reihe Modeling and Simulation, 6)., ISBN 978-3-95806-159-0, pp. 8.2 - 8.24. (Web link)

  • Wiesenberger, M.; Held, M.; Kendl, A. (2016): Three-dimensional gyrofluid filament simulations in tokamak scrape-off layers.
    In: Mantica, P.; Giruzzi, G.; Fajardo, M.; Gans, T.: 43rd EPS Conference on Plasma Physics. Mulhouse: European Physical Society (= Europhysics Conference Abstracts (ECA), 40A)., ISBN 2-914771-99-1, Nr. P5.054. (Web link)

Proceedings Article (Abstract)
  • Iakymchuk, Roman; Jordan, Herbert; Bo Peng, Ivy; Markidis, Stefano; Laure, Erwin (2016): A Particle-In-Cell Method for Automatic Load-Balancing with the AllScale Environment.
    In: The Exascale Applications & Software Conference (EASC2016). Stockholm: KTH Royal Institute of Technology., p. 3. (Web link)

  • Ragnoli, Emanuele; O'Donncha, Fearghal; Jordan, Herbert (2016): AmDaDos (Adaptive Meshing and Data Assimilation for the Deepwater Horizon Oil Spill), a pilot case study for the AllScale project.
    In: ECM14: 14th International Conference on Estuarine and Coastal Modeling. June 13 - 15, 2016, University of Rhode Island, Kingston, Rhode Island, USA. Kingston, Rhode island: University of Rhode Island., p. 43. (Web link)

Publications 2015

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals
  • Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)

  • Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)
  • Bischko, J. C.; Steinhauser, D.; Schindler, S. (2015): The collaborative effect of ram pressure and merging on star formation and stripping fraction.
    In: Astronomy & Astrophysics 576, p. A76. (DOI) (Web link)

  • 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, pp. 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, pp. 116 - 120. (DOI)

  • Capponi, S.; Läuchli, A. M. (2015): Phase diagram of interacting spinless fermions on the honeycomb lattice: A comprehensive exact diagonalization study.
    In: Physical Review B (Condensed Matter) 92/8, No. 085146. (DOI) (Web link)

  • Changlani, H. J.; Läuchli, A. M. (2015): Trimerized ground state of the spin-1 antiferromagnet on the kagome lattice.
    In: Physical Review B (Condensed Matter) 91/10, No. 100407(R). (DOI) (Web link)

  • 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, pp. 1816 - 1828. (DOI)

  • Flick, J.; Ruggenthaler, M.; Appel, H.; Rubio, A. (2015): Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.
    In: Proceedings of the National Academy of Sciences 112/50, pp. 15285 - 15290. (DOI) (Web link)

  • Gonzalez-Sanchez, L.; Carelli, F.; Gianturco, F.A.; Wester, R. (2015): Collisional state-changing of OH− rotations by interaction with Rb atoms in cold traps.
    In: Chemical Physics 462, pp. 111 - 118. (DOI)

  • Gonzalez-Sanchez, L.; Gianturco, F.; Carelli, F.; Wester, R. (2015): Computing rotational energy transfers of OD−/OH− in collisions with Rb: Isotopic effects and inelastic rates at cold ion-trap conditions.
    In: New Journal of Physics 17, No. 123003. (DOI)

  • Held, M.; Kendl, A. (2015): Lattice Boltzmann model for collisionless electrostatic drift wave turbulence obeying Charney–Hasegawa–Mima dynamics.
    In: Journal Of Computational Physics 298, pp. 622 - 635. (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, pp. 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, pp. 5873 - 5887. (DOI)

  • Hunger, Lars; Cosenza, Biagio; Kimeswenger, Stefan; Fahringer, Thomas (2015): Spectral turning bands for efficient Gaussian random fields generation on GPUs and accelerators.
    In: Concurrency and Computation: Practice and Experience 27/16, pp. 4122 - 4136. (DOI) (Web link)

  • 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, pp. 117 - 126. (DOI) (Web link)

  • Kissmann, R.; Werner, M.; Reimer, O.; Strong, A.W. (2015): Propagation in 3D spiral-arm cosmic-ray source distribution models and secondary particle production using PICARD.
    In: Astroparticle Physics 70, pp. 39 - 53. (DOI) (Web link)

  • Kljun, N.; Calanca, P.; Rotach, M. W.; Schmid, H. P. (2015): A simple two-dimensional parameterisation for Flux Footprint Prediction (FFP).
    In: Geoscientific Model Development 8/11, pp. 3695 - 3713. (DOI)

  • Knapp, Christian; Koskela, Antti; Ostermann, Alexander; Kendl, Alexander (2015): Splitting methods for time integration of trajectories in combined electric and magnetic fields.
    In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 92/6, No. 063310. (DOI) (Web link)

  • Lang, M. N.; Gohm, A.; Wagner, J. S. (2015): The impact of embedded valleys on daytime pollution transport over a mountain range.
    In: Atmospheric Chemistry and Physics 15/20, pp. 11981 - 11998. (DOI) (Web link)

  • Leukauf, D.; Gohm, A.; Rotach, M. W.; Wagner, J. S. (2015): The Impact of the Temperature Inversion Breakup on the Exchange of Heat and Mass in an Idealized Valley: Sensitivity to the Radiative Forcing.
    In: Journal of Applied Meteorology and Climatology 54/11, pp. 2199 - 2216. (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, pp. 66 - 70. (DOI)

  • Maihom, Thana; Probst, Michael; Limtrakul, Jumras (2015): A DFT Study of Tungsten–Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site.
    In: ChemPhysChem 16/15, pp. 3334 - 3339. (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, pp. 232 - 238. (DOI)

  • Oesterle, F.; Ostermann, Simon; Prodan, Radu; Mayr, G.J (2015): Experiences with distributed computing for meteorological applications: grid computing and cloud computing.
    In: Geoscientific Model Development 8, pp. 2067 - 2078. (DOI) (Web link)

  • 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, pp. 128 - 132. (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, pp. 158 - 162. (DOI) (Web link)

  • Raksakoon, C.; Maihom, T.; Probst, M.; Limtrakul, J. (2015): Hydration of Carbon Dioxide in Copper-Alkoxide Functionalized Metal–Organic Frameworks: A DFT Study.
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 119/7, pp. 3564 - 3571. (DOI)

  • Reitberger, K.; Reimer, A.; Reimer, O.; Takahashi, H. (2015): The first full Orbit of eta Carinae seen by Fermi.
    In: Astronomy & Astrophysics 577, p. A100. (DOI) (Web link)

  • Sauter, T.; Obleitner, F. (2015): Assessing the uncertainty of glacier mass-balance simulations in the European Arctic based on variance decomposition.
    In: Geoscientific Model Development 8/12, pp. 3911 - 3928. (DOI) (Web link)

  • Sterdyniak, A.; Bernevig, B. A.; Cooper, N. R.; Regnault, N. (2015): Interacting bosons in topological optical flux lattices.
    In: Physical Review B (Condensed Matter) 91/3, No. 035115. (DOI)

  • Sterdyniak, A.; Cooper, Nigel R.; Regnault, N. (2015): Bosonic integer quantum Hall effect in optical flux lattices.
    In: Physical Review Letters 115/11, No. 116802. (DOI) (Web link)

  • 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, pp. 8613 - 8622. (DOI) (Web link)

  • 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, pp. 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, pp. 10335 - 10341. (DOI)

  • Wagner, J. S.; Gohm, A.; Rotach, M. W. (2015): Influence of along-valley terrain heterogeneity on exchange processes over idealized valleys.
    In: Atmospheric Chemistry and Physics 15/12, pp. 6589 - 6603. (DOI) (Web link)

  • Wagner, J. S.; Gohm, A.; Rotach, M. W. (2015): The impact of valley geometry on daytime thermally driven flows and vertical transport processes.
    In: Quarterly Journal of the Royal Meteorological Society 141/690, pp. 1780 - 1794. (DOI) (Web link)

  • Werner, M.; Kissmann, R.; Strong, A.W.; Reimer, O. (2015): Spiral arms as cosmic ray source distributions.
    In: Astroparticle Physics 64, pp. 18 - 33. (DOI) (Web link)

  • 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, pp. 10934 - 10943. (DOI) (Web link)

  • Wiengarten, T.; Fichtner, H.; Kleimann, J.; Kissmann, R. (2015): Implementing Turbulence Transport in the CRONOS Framework and Application to the Propagation of CMEs.
    In: The Astrophysical Journal 805, No.155. (DOI) (Web link)

  • Wietek, A.; Sterdyniak, A.; Läuchli, A. M. (2015): Nature of chiral spin liquids on the kagome lattice.
    In: Physical Review B (Condensed Matter) 92/12, No. 125122. (DOI) (Web link)

Journal Article (Review)
  • Rotach, M. W.; Gohm, A.; Lang, M. N.; Leukauf, D; Stiperski, I; Wagner, J. S. (2015): On the vertical exchange of heat, mass and momentum over complex, mountainous terrain.
    In: Frontiers in Earth Science 3, Nr. 76. (DOI) (Web link)

Journal Article (Proceedings Paper)
  • Grasso, Ivan; Ritter, Marcel; Cosenza, Biagio; Benger, Werner; Hofstetter, Gunter; Fahringer, Thomas (2015): Point Distribution Tensor Computation on Heterogeneous Systems.
    In: Procedia Computer Science 51, pp. 160 - 169. (DOI) (Web link)

Book Chapter (Original Paper)
  • 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, pp. 115 - 134. (DOI)

Proceedings Article (Full Paper)
  • Alessi, Ferdinando; Thoman, Peter; Georgakoudis, Giorgis; Fahringer, Thomas; Nikolopoulos, Dimitrios (2015): Application-Level Energy Awareness for OpenMP.
    In: Terboven, C.; de Supinski, B. R.; Reble, P.; Chapman, B. M.; Müller, M. S.: OpenMP: Heterogenous Execution and Data Movements. 11th International Workshop on OpenMP, IWOMP 2015, Aachen, Germany, October 1-2, 2015, Proceedings. Cham: Springer International Publishing (= Lecture Notes in Computer Science, 9342)., ISBN 978-3-319-24594-2, pp. 219 - 232. (DOI) (Web link)

  • Benedict, Shajulin; R.S., Rejitha; Gschwandtner, Philipp; Prodan, Radu; Fahringer, Thomas (2015): Energy Prediction of OpenMP Applications Using Random Forest Modeling Approach.
    In: Proceedings. 2015 IEEE 29th International Parallel and Distributed Processing Symposium Workshops, IPDPSW 2015. 25–29 May 2015, Hyderabad, India. Los Alamitos: IEEE Computer Society Press (= Proceedings, International Parallel and Distributed Processing Symposium (IPDPS))., ISBN 0-7695-5510-1, pp. 1251 - 1260. (DOI)

  • Kissmann, R.; Werner, M.; Reimer, O; Strong, A.W. (2015): Galactic cosmic ray propagation models using Picard.
    In: Proceedings of the 34th International Cosmic Ray Conference (ICRC 2015). July 30 - August 6, 2015 The Hague, The Netherlands. USA: Arxiv.org., online. (Web link)

  • Stauffer, R.; Umlauf, N.; Messner, J.; Mayr, G. J.; Zeileis, A. (2015): Spatio-temporal Censored Model of Precipitation Climatology.
    In: Friedl, H.; Wagner, H.: 30th International Workshop on Statistical Modelling, Linz, Austria, 2015, Proceedings. Linz: Johannes Kepler Universität Linz (JKU)., pp. 366 - 371. (Web link)

  • Thoman, Peter; Gschwandtner, Philipp; Fahringer, Thomas (2015): On the Quality of Implementation of the C++11 Thread Support Library.
    In: Daneshtalab, M.; Aldinucci, M.; Leppänen, V.; Lilius, J.; Brorsson, M.: 23rd Euromicro International Conference on Parallel, Distributed and Network-Based Processing (PDP 2015). 4-6 March 2015, Turku, Finland. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE)., ISBN 978-1-4799-8490-9, pp. 94 - 98. (DOI) (Web link)

Other Publications

Electronic Publication, Scientific
  • Läuchli, A. M.; Moessner, R. (2015): Quantum simulations made easy plane. (Web link)

  • Ruggenthaler, M. (2015): Ground-State Quantum-Electrodynamical Density-Functional Theory. (Web link)

Nach oben scrollen