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Gerald Mathias

Showing results (11-20 of 28) with videos related to

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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. A|February 23, 2012
Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamicsJoost VandeVondele, Philipp Tröster, Paul Tavan, et al.
The Journal of Physical Chemistry. B|September 6, 2011
DFT/MM description of flavin IR spectra in BLUF domainsBenjamin Rieff, Sebastian Bauer, Gerald Mathias, et al.
Photochemistry and Photobiology|December 1, 2010
Density functional theory combined with molecular mechanics: the infrared spectra of flavin in solutionBenjamin Rieff, Gerald Mathias, Sebastian Bauer, et al.
Journal of Chemical Theory and Computation|December 4, 2015
Simulated Solute TemperingRobert Denschlag, Martin Lingenheil, Paul Tavan, et al.
Journal of Chemical Theory and Computation|February 3, 2016
Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics SimulationsMagnus Schwörer, Christoph Wichmann, Erik Gawehn, et al.
The Journal of Physical Chemistry. B|February 12, 2011
IR spectra of flavins in solution: DFT/MM description of redox effectsBenjamin Rieff, Sebastian Bauer, Gerald Mathias, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 28, 2008
Potential proton-release channels in bacteriorhodopsinAlain Chaumont, Marcel Baer, Gerald Mathias, et al.
The Journal of Chemical Physics|March 16, 2015
Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulationsMagnus Schwörer, Konstantin Lorenzen, Gerald Mathias, et al.
Journal of Chemical Theory and Computation|November 24, 2015
Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational SymmetriesGerald Mathias, Sergei D Ivanov, Alexander Witt, et al.
Pageof 3

Showing results (11-20 of 28) with videos related to

Sort By:
Pageof 3
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. A|February 23, 2012
Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamicsJoost VandeVondele, Philipp Tröster, Paul Tavan, et al.
The Journal of Physical Chemistry. B|September 6, 2011
DFT/MM description of flavin IR spectra in BLUF domainsBenjamin Rieff, Sebastian Bauer, Gerald Mathias, et al.
Photochemistry and Photobiology|December 1, 2010
Density functional theory combined with molecular mechanics: the infrared spectra of flavin in solutionBenjamin Rieff, Gerald Mathias, Sebastian Bauer, et al.
Journal of Chemical Theory and Computation|December 4, 2015
Simulated Solute TemperingRobert Denschlag, Martin Lingenheil, Paul Tavan, et al.
Journal of Chemical Theory and Computation|February 3, 2016
Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics SimulationsMagnus Schwörer, Christoph Wichmann, Erik Gawehn, et al.
The Journal of Physical Chemistry. B|February 12, 2011
IR spectra of flavins in solution: DFT/MM description of redox effectsBenjamin Rieff, Sebastian Bauer, Gerald Mathias, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 28, 2008
Potential proton-release channels in bacteriorhodopsinAlain Chaumont, Marcel Baer, Gerald Mathias, et al.
The Journal of Chemical Physics|March 16, 2015
Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulationsMagnus Schwörer, Konstantin Lorenzen, Gerald Mathias, et al.
Journal of Chemical Theory and Computation|November 24, 2015
Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational SymmetriesGerald Mathias, Sergei D Ivanov, Alexander Witt, et al.
Pageof 3