Clusterrechner

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

• Final Report Year: 2013

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)
  Fricke, Holger; Schwing, Kirsten; Gerlach, Andreas; Unterberg, Claus & Gerhards, Markus
  
• "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)
  Bialach, P. M.; Funk, A.; Weiler, M. & Gerhards, M.
  
• "Shared-Memory Paralleization of TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to Quickly Pararellize Legacy Code" J. Comput. Chem. 32, 1195 (2011)
  van Wüllen, Christoph
  
• "Two-component relativistic density functional theory modeling of the adsorption of element 114 (eka-lead) on gold" Phys. Chem. Chem. Phys. 12, 4152 (2010)
  Zaitsevskii, Andréi; van Wüllen, Christoph; Rykova, Elena A. & Titov, Anatoly V.
  
• "Structural Analysis of an Isolated Cyclic Tetrapeptide and its Monohydrate by Combined IR/UV Spectroscopy" Chem. Phys. Chem. 12, 1981 (2011)
  Schwing, Kirsten; Reyheller, Carsten; Schaly, Astrid; Kubik, Stefan & Gerhards, Markus
  
• "Zero-field splittings from density functional calculations: Analysis and improvement of known methods" J. Chem. Phys. 134, 194113 (2011)
  Schmitt, Sebastian; Jost, Patrick & van Wüllen, Christoph
  
• "Isolated β-Turn Model Systems Investigated by Combined IR/UV spectroscopy" Chem. Phys. Chem. 13, 1576 (2012)
  Schwing, Kirsten; Fricke, Holger; Bartl, Kristina; Polkowska, Jolanta; Schrader, Thomas & Gerhards, Markus
  
• "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)
  Fox-Beyer, Brigitte S. & van Wüllen, Christoph
  
• ”IR and IR + UV spectros- copy of isolated [Al–AcPheOMe]n+ cluster cations (n=1, 3)" Phys. Chem. Chem. Phys. 12, 3511 (2010)
  Bialach, P. M.; Martin, T. C. & Gerhards, M.
  
• „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)
  Barzen, Lars; Tombers, Matthias; Merkert, Christine; Hewer, Joachim & Niedner-Schatteburg, Gereon
  
• „Inverse H/D Isotope Effects in Benzene Activation by Cationic and Anionic Cobalt Clusters“ J. Phys. Chem. A 117, 1197 (2013)
  Tombers, Matthias; Barzen, Lars & Niedner-Schatteburg, Gereon