Forschungsparallelrechner

• Subject Area: Physical Chemistry
• Term: Funded in 2009
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 129003260

• Final Report Year: 2013

No abstract available

Publications

• Dissecting the THz spectrum of liquid water from first principles via correlations in time and space. Proceedings of the National Academy of Sciencesof the USA, Vol. 107. 2010, Issue 27, pp. 12068-12073.
  M. Heyden, J. Sun, S. Funkner, G. Mathias, H. Forbert, M. Havenith, D. Marx
  
• Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues. Nature Chemistry, vol. 2. 2010, pp. 298–302.
  S. D. Ivanov, O. Asvany, A. Witt, E. Hugo, G. Mathias, B. Redlich, D. Marx, S. Schlemmer
  
• Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations. Angewandte Chemie, International Edition, Vol. 49. 2010, Issue 40, pp. 7346-7349.
  M. Baer, D. Marx, G. Mathias
  
• Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters. Journal of the American Chemical Society, Vol. 133. 2011, Issue 11, pp. 4062–4072.
  Masia, A. Kaczmarek-Kedziera, N. N. Nair, D. Marx
  
• Force-Transformed Free-Energy Surfaces and Trajectory-Shooting Simulations Reveal the Mechano-Stereochemistry of Cyclopropane Ring--Opening Reactions. Angewandte Chemie, International Edition, Vol. 50. 2011, Issue 31, pp. 7105-7108.
  P. Dopieralski, J. Ribas-Arino, D. Marx
  
• Ideal, defective, and gold-promoted rutile TiO2(110) surfaces interacting with CO, H2, and H2O: Structures, energies, thermodynamics, and dynamics from PBE+U. Physical Review B, Vol. 84. 2011, Issue 3, 035413.
  M. Farnesi Camellone, P. M. Kowalski, D. Marx
  
• Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond. Physical Chemistry Chemical Physics, Vol. 13. 2011, pp. 7604-7621.
  M. Böckmann, D. Marx, C. Peter, L. Delle Site, K. Kremer, N. L. Doltsinis
  
• Covalent Mechanochemistry: Theoretical Concepts and Computational Tools with Applications to Molecular Nanomechanics. Chemical Reviews, Vol. 112. 2012, Issue 10, pp. 5412–5487.
  J. Ribas-Arino, D. Marx
  
• Identifying Residual Structure in Intrinsically Disordered Systems: A 2D IR Spectroscopic Study of the GVGXPGVG Peptide. Journal of the American Chemical Society, Vol. 134. 2012, Issue 11, pp. 5032–5035.
  J. Lessing, S. Roy, M. Reppert, M. Baer, D. Marx, T. L. C. Jansen, J. Knoester, A. Tokmanoff
  
• Mechanistic Insights into the Hydrolysis of a Nucleoside Triphosphate Model in Neutral and Acidic Solution. Journal of the American Chemical Society, Vol. 134. 2012, Issue 16, pp. 6995–7000.
  R. Glaves, G. Mathias, D. Marx
  
• Water confined in between sheets of mackinawite FeS Minerals. Journal of Chemical Physics, Vol. 137. 2012, Issue 5, 054710.
  C. Wittekindt, D. Marx
  
• Methanol synthesis on ZnO from molecular Dynamics. Physica status solidi, Vol. 250. 2013, Issue 6 (Special Issue: Metal—Substrate Interactions in Heterogeneous Catalysis), pp. 1174-1190.
  J. Frenzel, J. Kiss, N. N. Nair, B. Meyer, D. Marx
  
• Microsolvation-Induced Quantum Localization in Protonated Methane. Physical Review Letters, Vol. 110. 2013, Issue 8, 083003.
  A. Witt, S. D. Ivanov, D. Marx
  
• Molecular Understanding of Reactivity and Selectivity for Methanol Oxidation at the Au/TiO2 Interface. Angewandte Chemie, International Edition, Vol. 52. 2013, Issue 22, pp. 5780-5784.
  M. Farnesi Camellone, J. Zhao, L. Jin, Y. Wang, M. Muhler, D. Marx
  
• On the Impact of Solvation on a Au/TiO2Nanocatalyst in Contact with Water. Journal of Physical Chemistry, Vol. 4. 2013, Issue 3, pp. 514–518.
  M. Farnesi Camellone, D. Marx
  
• The Janus-faced role of external forces in mechanochemical disulfide bond cleavage. Nature Chemistry, vol. 5. 2013, pp. 685–691.
  P. Dopieralski, J. Ribas-Arino, P. Anjukandi, M. Krupicka, J. Kiss, D. Marx
  
• Theoretical Spectroscopy from Molecular Dynamics:Theory and Application to CH5+ and its Isotopologues (Perspective Article), Physical Chemistry Chemical Physics, Vol. 15. 2013, pp. 10270-10299.
  S. D. Ivanov, A. Witt, D. Marx
  
• Tuning the Reactivity of a Cu/ZnO Nanocatalyst via Gas Phase Pressure. Physical Review Letters, Vol. 110. 2013, Issue 8, 086108
  L. Martinez-Suarez, J. Frenzel, D. Marx, B. Meyer