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Chemical Science|October 10, 2017
Real single ion solvation free energies with quantum mechanical simulationTimothy T Duignan, Marcel D Baer, Gregory K Schenter, et al.
The Journal of Physical Chemistry. B|December 11, 2013
Ab initio molecular dynamics simulation of proton hopping in a model polymer membraneRam Devanathan, Nagesh Idupulapati, Marcel D Baer, et al.
The Journal of Chemical Physics|March 18, 2014
Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamicsSebastian Bauer, Paul Tavan, Gerald Mathias
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 31, 2015
Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction-Field Method for the Solvation Free Energies of Amino Acid Side-Chain AnalogsMartin Zachmann, Gerald Mathias, Iris Antes
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|March 18, 2011
Assigning predissociation infrared spectra of microsolvated hydronium cations H3O(+)⋅(H2)n (n=0, 1, 2, 3) by ab initio molecular dynamicsMarcel Baer, Dominik Marx, Gerald Mathias
Journal of the American Chemical Society|April 4, 2012
Mechanistic insights into the hydrolysis of a nucleoside triphosphate model in neutral and acidic solutionRachel Glaves, Gerald Mathias, Dominik Marx
The Journal of Chemical Physics|March 18, 2014
Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field descriptionSebastian Bauer, Gerald Mathias, Paul Tavan
The Journal of Chemical Physics|November 17, 2015
Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansionsKonstantin Lorenzen, Gerald Mathias, Paul Tavan
The Journal of Physical Chemistry. B|October 27, 2015
Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular InteractionEva Pluhařová, Marcel D Baer, Gregory K Schenter, et al.
The Journal of Physical Chemistry. B|April 26, 2014
Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspectiveMarcel D Baer, I-Feng W Kuo, Douglas J Tobias, et al.
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