Kiss, J., J. Frenzel, B. Meyer and D. Marx: Methanol synthesis on ZnO(0001).II. Structure, energetics, and vibrational signature of reaction intermediates. In: Journal of Chemical Physics 139, 4, 044705-1-044705-17, Seq. No.: 044705 (2013).
doi: 10.1063/1.4813404
Böckmann, M., D. Marx, C. Peter, L. Delle Site, K. Kremer and N. L. Doltsinis: Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond. In: Physical Chemistry Chemical Physics 13, 17, 7604-7621 (2011).
localid: P-11-283
Böckmann, M., C. Peter, L. Delle Site, N. L. Doltsinis, K. Kremer and D. Marx: Atomistic force field for azobenzene compounds adapted for QM/MM simulations with applications to liquids and liquid crystals. In: Journal of Chemical Theory and Computation 3, 5, 1789-1802 (2007).
localid: P-07-257
Knoll, L., Z. Vager and D. Marx: Experimental versus simulated Coulomb-explosion images of flexible molecules: Structure of protonated acetylene C2H3+. In: Physical Review A 67, 2, 022506-022506, Seq. No.: 022506 (2003).
Tuckerman, M. E., D. Marx and M. Parrinello: The nature and transport mechanism of hydrated hydroxide ions in aqueous solution. In: Nature 417, 6892, 925-929 (2002).
Krüger, D., H. Fuchs, R. Rousseau, D. Marx and M. Parrinello: Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics. In: Journal of Chemical Physics 115, 4776-4786 (2001).
localid: 38778
Marx, D., M. E. Tuckerman and M. Parrinello: Solvated excess protons in water: quantum effects on the hydration structure. In: Journal of Physics: Condensed Matter 12, A 153-A 159 (2000).
localid: 27258
Mohr, M., D. Marx, M. Parrinello and H. Zipse: Solvation of radical cations in water-reactive or unreactive solvation?. In: Chemistry - A European Journal 6, 4009-4015 (2000).
localid: 27268
Rousseau, R. and D. Marx: The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Aun+CH3OH and AunCH3OH. In: Journal of Chemical Physics 112, 761-769 (2000).
localid: 27424
Marx, D.: Ab initio liquids: Simulating liquids based on first principles.. In: NATO Science Series C 529, 439-457 (1999).
localid: 15687
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