Clusterrechner

• Subject Area: Physical Chemistry
• Term: Funded in 2008
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 82593093

• Final Report Year: 2013

Final Report Abstract

No abstract available

Publications

• "Investigations of the water clusters of the protected amino acid Ac-Phe-OMe by applying IR/UV double resonance spectroscopy: microsolvation of the backbone" Phys. Chem. Chem. Phys. 12, 3511 (2010)
  H. Fricke, K. Schwing, A. Gerlach, C. Unterberg, M. Gerhards
  (See online at https://doi.org/10.1039/c000424c)
• "IR spectroscopy on isolated Con(alcohol)m cluster anions (n=1–4, m=1–3): Structures and spin states" J. Chem. Phys. 133, 194304 (2010)
  P. M. Bialach, A. Funk, M. Weiler, M. Gerhards
  (See online at https://doi.org/10.1063/1.3502096)
• "Two-component relativistic density functional theory modeling of the adsorption of element 114 (eka-lead) on gold" Phys. Chem. Chem. Phys. 12, 4152 (2010)
  C. van Wüllen
  (See online at https://doi.org/10.1039/b923875a)
• ”IR and IR + UV spectros- copy of isolated [Al–AcPheOMe]n+ cluster cations (n=1, 3)" Phys. Chem. Chem. Phys. 12, 3511 (2010)
  P.M. Bialach, T. C. Martin, M. Gerhards
  (See online at https://doi.org/10.1039/c2cp00028h)
• "Shared-Memory Paralleization of TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to Quickly Pararellize Legacy Code" J. Comput. Chem. 32, 1195 (2011)
  C. van Wüllen
  (See online at https://doi.org/10.1002/jcc.21692)
• "Structural Analysis of an Isolated Cyclic Tetrapeptide and its Monohydrate by Combined IR/UV Spectroscopy" Chem. Phys. Chem. 12, 1981 (2011)
  K. Schwing, C. Reyheller, A. Schaly, S. Kubik, M. Gerhards
  (See online at https://doi.org/10.1002/cphc.201001055)
• "Zero-field splittings from density functional calculations: Analysis and improvement of known methods" J. Chem. Phys. 134, 194113 (2011)
  S. Schmitt, P. Jost, C. van Wüllen
  (See online at https://doi.org/10.1063/1.3590362)
• "Isolated β-Turn Model Systems Investigated by Combined IR/UV spectroscopy" Chem. Phys. Chem. 13, 1576 (2012)
  K. Schwing, H. Fricke, K. Bartl, J. Polkowska, T. Schrader, M. Gerhards
  (See online at https://doi.org/10.1002/cphc.201100805)
• "Theoretical modelling for the adsorption of thallium and element 113 on gold using two-component density functional methods with effective core potentials" Chem. Phys. 395, 95 (2012)
  B. Fox-Beyer, C. van Wüllen
  (See online at https://doi.org/10.1016/j.chemphys.2011.04.029)
• „Benzene activation and H/D isotope effects in reactions of mixed cobalt platinum clusters: The influence of charge and of composition“ Int. J. Mass Spectrom. 330, 271 (2012)
  L. Barzen, M. Tombers, C. Merkert, J. Hewer, G. Niedner-Schatteburg
  (See online at https://doi.org/10.1016/j.ijms.2012.09.008)
• „Inverse H/D Isotope Effects in Benzene Activation by Cationic and Anionic Cobalt Clusters“ J. Phys. Chem. A 117, 1197 (2013)
  M. Tombers, L. Barzen, G. Niedner-Schatteburg
  (See online at https://doi.org/10.1021/jp305281m)