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The Journal of Chemical Physics|January 11, 2005
Variational optimization of effective atom centered potentials for molecular propertiesO Anatole von Lilienfeld, Ivano Tavernelli, Ursula Rothlisberger, et al.The Journal of Physical Chemistry. B|May 15, 2010
Solvation of small disulfonate anions in water/methanol mixtures characterized by high-field pulse electron nuclear double resonance and molecular dynamics simulationsJeannine Heller, Hossam Elgabarty, Bilin Zhuang, et al.Journal of the American Chemical Society|July 20, 2006
From armchair to zigzag peripheries in nanographenesMarcel Kastler, Jochen Schmidt, Wojciech Pisula, et al.Physical Chemistry Chemical Physics : PCCP|August 30, 2013
First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopyHossam Elgabarty, Milian Wolff, Adrian Glaubitz, et al.The Journal of Physical Chemistry. B|April 27, 2007
NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulationsSittipong Komin, Christian Gossens, Ivano Tavernelli, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 15, 2018
The Conformational Ensemble of Polyglutamine-14 Chains: Specific Influences of Solubility Tail and ChromophoresSvetlana Pylaeva, Arne Böker, Hossam Elgabarty, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|February 5, 2024
Reverse Mapping of Coarse Grained Polyglutamine Conformations from PRIME20 SamplingThomas Kunze, Christian Dreßler, Christian Lauer, et al.Journal of Chemical Theory and Computation|November 24, 2015
Short Time Dynamics of Ionic Liquids in AIMD-Based Power SpectraKatharina Wendler, Martin Brehm, Friedrich Malberg, et al.Physical Chemistry Chemical Physics : PCCP|March 6, 2012
Proton transfer and polarity changes in ionic liquid-water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate-water mixtures--part 1Martin Brehm, Henry Weber, Alfonso S Pensado, et al.The Journal of Chemical Physics|November 7, 2012
A one-parameter quantum cluster equilibrium approachMarc Brüssel, Eva Perlt, Michael von Domaros, et al.Pageof 15