Forschungsparallelrechner

• Fachliche Zuordnung: Physikalische Chemie
• Förderung: Förderung in 2009
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 129003260

• Erstellungsjahr: 2013

Zusammenfassung der Projektergebnisse

Keine Zusammenfassung vorhanden

Projektbezogene Publikationen (Auswahl)

• 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
  (Siehe online unter https://doi.org/10.1073/pnas.0914885107)
• 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
  (Siehe online unter https://dx.doi.org/10.1038/nchem.574)
• 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
  (Siehe online unter https://doi.org/10.1002/anie.201001672)
• 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
  (Siehe online unter https://dx.doi.org/10.1021/ja1099209)
• 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
  (Siehe online unter https://doi.org/10.1002/anie.201100399)
• 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
  (Siehe online unter https://dx.doi.org/10.1103/PhysRevB.84.035413)
• 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
  (Siehe online unter https://dx.doi.org/10.1039/c0cp01661f)
• 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
  (Siehe online unter https://dx.doi.org/10.1021/cr200399q)
• 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
  (Siehe online unter https://dx.doi.org/10.1021/ja2114135)
• 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
  (Siehe online unter https://dx.doi.org/10.1021/ja2101533)
• Water confined in between sheets of mackinawite FeS Minerals. Journal of Chemical Physics, Vol. 137. 2012, Issue 5, 054710.
  C. Wittekindt, D. Marx
  (Siehe online unter https://doi.org/10.1063/1.4739538)
• 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
  (Siehe online unter https://doi.org/10.1002/pssb.201248446)
• Microsolvation-Induced Quantum Localization in Protonated Methane. Physical Review Letters, Vol. 110. 2013, Issue 8, 083003.
  A. Witt, S. D. Ivanov, D. Marx
  (Siehe online unter https://doi.org/10.1103/PhysRevLett.110.083003)
• 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
  (Siehe online unter https://doi.org/10.1002/anie.201301868)
• 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
  (Siehe online unter https://dx.doi.org/10.1021/jz301891v)
• 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
  (Siehe online unter https://dx.doi.org/10.1038/nchem.1676)
• 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
  (Siehe online unter https://dx.doi.org/10.1039/C3CP44523B)
• 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
  (Siehe online unter https://doi.org/10.1103/PhysRevLett.110.086108)