Junior Research Group Computational Molecular Physics

Publications
  • M. Mahmoodi-Darian, S. Denifl, M. Probst, S. E. Huber, A. Mauracher, P. Scheier, T. D. Märk
    Dissociative electron attachment to 2-Chlorotoluene: Unusual Temperature effects for the formation of Cl
    Chemical Physics Letters (2019), accepted.
  • A. Mauracher, S. E. Huber
    Dependence of electronic properties of DNA single strands on size and environment
    ACS Omega (2019), accepted. DOI: 10.1021/acsomega.9b00819
  • S. E. Huber, A. Mauracher
    Electron impact ionization cross sections of fluoro-substitued nucleosides
    The European Physical Journal D (2019), pre-accepted.
  • D. Süß, S. E. Huber, A. Mauracher
    Comparative study of electronic-structure methods for platinum-containing molecules: bond lengths and bond dissociation energies
    The European Physical Journal D (2019) in print. DOI: 10.1140/epjd/e2019-90691-1
  • S. E. Huber, A. Mauracher, D. Süß, I. Sukuba, J. Urban, D. Borodin, M. Probst
    Total and partial electron impact ionization cross sections of fusion-relevant diatomic molecules
    Journal of Chemical Physics 150 (2019), DOI: 10.1063/1.5063767
  • S. E. Huber, A. Mauracher
    On the properties of charged and neutral, atomic and molecular helium species in helium nanodroplets: interpreting recent experiments (vol 112, pg794, 2014)
    Molecular Physics 117(5) (2019), 681-681. DOI:
    10.1080/00268976.2018.1552550
  • S. E. Huber, D. Süß, M. Probst, A. Mauracher
    Electron impact ionisation cross section of cis- und trans-diamminedichloridoplatinum(II) and its hydrolysis products
    Molecular Physics (2018). DOI: 10.1080/00268976.2018.1509148
  • A. Mauracher, O. Echt, A. M. Ellis, S. Yang, D. K. Bohme, J. Postler, A. Kaiser, S. Denifl, P. Scheier
    Cold physics and chemistry: Collisions, ionization and reaction inside helium nanodroplets close to zero K
    Physics Reports 751 (2018), 1-90. DOI: 10.1016/j.physrep.2018.05.001
  • Mahmoodi-Darian, S. Raggl, M. Renzler, M. Goulart, S. E. Huber, A. Mauracher, P. Scheier, O. Echt
    Doubly charged coronene clusters – Much smaller than previsouly observed
    Journal of Chemical Physics 148(17) (2018), 174303. DOI: 10.1063/1.5028393
  • Mahmoodi-Darian, S. E. Huber, A. Mauracher, M. Probst, S. Denifl, P. Scheier, T. D. Märk
    Temperature dependence of dissociative electron attachment to bromo-chlorotoluene isomers: Competition between detachment of Cl- and Br-
    Journal of Chemical Physics 148(7) (2018), 074301. DOI: 10.1063/1.5013606
  • S. E. Huber, A. Mauracher, I. Sukuba, J. Urban, T. Maihom, M. Probst
    Electron impact ionization cross sections of iron oxides
    European Journal D 71(12) (2017), 335. DOI: 10.1140/epjd/e2017-80308-2
 Conference contributions
  • A. Mauracher, S. E. Huber
    Dependence of electronic properties of DNA single strands on size and environment
    Milestones in Molecular Simulations, London, United Kingdom, 21.06.2019
  • A. Mauracher, S. E. Huber
    Modelling of short DNA single strands.
    2019 EMMC-eSSENCE Multiscale Modelling of Materials and Molecules, Uppsala, Schweden, 3.6.2019-5.6.2019
  • D. Süß, S. E. Huber, A. Mauracher
    Comparative Study on Calculated Properties of Platinum-based Molecules.
    Dynamics of Systems on the Nanoscale (DySoN 2018), Potsdam, Germany, 8.10.2018-12.10.2018.
  • A. Mauracher, S. E. Huber
    Modelling of Short DNA Single Strands.
    Dynamics of Systems on the Nanoscale (DySoN 2018), Potsdam, Germany, 8.10.2018-12.10.2018.
  • S. E. Huber, M. Gatchell, H. Zettergren, A. Mauracher
    Charged fullerene clusters.
    The 2018 Chemistry Research Symposium, ChRS2018, Kasetsart Univesity Kamphaeng Saen Campus, Thailand, 26.05.2018 – 27.05.2018
  • S. E. Huber, D. Süß, M. Probst, A. Mauracher
    Investigation of Electron-Impact Cross Sections of cis- and trans-diamminedichloridoplatinum(II).
    58th Sanibel Symposium, St. Simons, GA, USA, 18.02.2018 – 23.02.2018
  • S. E. Huber, M. Gatchell, H. Zettergren, A. Mauracher
    Modelling doubly charged fullerene clusters.
    58th Sanibel Symposium, St. Simons, GA, USA, 18.02.2018 – 23.02.2018
  • D. Süß, A. Mauracher, S. E. Huber
    Development of an extrapolation method for platinum-based molecules.
    58th Sanibel Symposium, St. Simons, GA, USA, 18.02.2018 – 23.02.2018
  • S. E. Huber, M. Gatchell, H. Zettergren, A. Mauracher
    Modelling doubly charged fullerene clusters.
    Multiscale Modelling - From Quantum Effects to Material Properties at the Nanoscale, Graz, Austria, 05.02.2018 – 07.02.2018
  • D. Süß, A. Mauracher, S. E. Huber
    Development of an extrapolation method for platinum-based molecules.
    Multiscale Modelling - From Quantum Effects to Material Properties at the Nanoscale, Graz, Austria, 05.02.2018 – 07.02.2018.
  • A. Mauracher, S. E. Huber, P. Scheier
    Charge transfer reactions in helium droplets: Theory and experiment.
    First International Conference on Soft Chemical Ionisation Mass Spectrometry and Applications to Trace Gas Analysis, Dornbirn, Austria, 18.09.2017 – 20.09.2017
  • A. Ribar, M. A. Śmiałek, S. E. Huber, M. Neustetter, R. Schürmann, I. Bald, S. Denifl
    Low energy electron interaction with molecules of biological interest.
    International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC), Queensland, Australia, 26.07.2017 – 01.08.2017.
  • M. Gatchell, S. E. Huber, H. Lindén, H. Cederquist, A. Mauracher, H. Zettergren
    Electrostatic models for fullerene-fullerene interactions.
    International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC), Queensland, Australia, 26.07.2017 – 01.08.2017.
  • M. Gatchell, E. K. Anderson, K. Hansen, M. Kaminska, M. H. Stockett, R. F. Nascimento, K. C. Chartkunchand, G. Eklund, S. E. Huber, A. Mauracher, H. Zettergren, H. T. Schmidt, H. Cederquist
    Studies of Decaying Atomic and Molecular Cluster Ions.
    7th International Workshop on Electrostatic Storage Devices (ESD 2017), Lyon, France, 19.06.2017 – 22.06.2017.
  • A. Mauracher, S. E. Huber, M. Gatchell, H. Zettergren
    Modelling doubly charged fullerene clusters.
    21st Symposium on Application of Plasma Processes (SAPP XXI), Strbske Pleso, Slovakia, 13.01.2017 – 18.01.2017
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