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The Journal of Physical Chemistry. B
|
January 21, 2012
Charge transfer in model peptides: obtaining Marcus parameters from molecular simulation
Alexander Heck, P Benjamin Woiczikowski, Tomáš Kubař, et al.
The Journal of Physical Chemistry. A
|
April 15, 2011
Effect of nitrogen adsorption on the mid-infrared spectrum of water clusters
Waldemar Hujo, Michael Gaus, Markus Schultze, et al.
Journal of the American Chemical Society
|
July 19, 2011
Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra
Puja Goyal, Nilanjan Ghosh, Prasad Phatak, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Parametrization of the SCC-DFTB Method for Halogens
Tomáš Kubař, Zoltán Bodrog, Michael Gaus, et al.
The Journal of Chemical Physics
|
June 11, 2009
Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories
P Benjamin Woiczikowski, Tomás Kubar, Rafael Gutiérrez, et al.
Journal of Chemical Theory and Computation
|
June 4, 2020
Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians
Mila Krämer, Philipp M Dohmen, Weiwei Xie, et al.
Journal of Computational Chemistry
|
October 10, 2018
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model
Milena Vujović, Mioy Huynh, Sebastian Steiner, et al.
The Journal of Physical Chemistry. A
|
May 25, 2007
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package
Gustavo de M Seabra, Ross C Walker, Marcus Elstner, et al.
The Journal of Physical Chemistry. B
|
February 2, 2019
Tetrameric Charge-Zipper Assembly of the TisB Peptide in Membranes-Computer Simulation and Experiment
Violetta Schneider, Parvesh Wadhwani, Johannes Reichert, et al.
Journal of Computational Chemistry
|
July 25, 2017
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
Maja Gruden, Ljubica Andjeklović, Akkarapattiakal Kuriappan Jissy, et al.
Page
of 16
Search research articles
Search
Showing results (111-120 of 158) with videos related to
Sort By:
Page
of 16
The Journal of Physical Chemistry. B
|
January 21, 2012
Charge transfer in model peptides: obtaining Marcus parameters from molecular simulation
Alexander Heck, P Benjamin Woiczikowski, Tomáš Kubař, et al.
The Journal of Physical Chemistry. A
|
April 15, 2011
Effect of nitrogen adsorption on the mid-infrared spectrum of water clusters
Waldemar Hujo, Michael Gaus, Markus Schultze, et al.
Journal of the American Chemical Society
|
July 19, 2011
Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra
Puja Goyal, Nilanjan Ghosh, Prasad Phatak, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Parametrization of the SCC-DFTB Method for Halogens
Tomáš Kubař, Zoltán Bodrog, Michael Gaus, et al.
The Journal of Chemical Physics
|
June 11, 2009
Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories
P Benjamin Woiczikowski, Tomás Kubar, Rafael Gutiérrez, et al.
Journal of Chemical Theory and Computation
|
June 4, 2020
Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians
Mila Krämer, Philipp M Dohmen, Weiwei Xie, et al.
Journal of Computational Chemistry
|
October 10, 2018
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model
Milena Vujović, Mioy Huynh, Sebastian Steiner, et al.
The Journal of Physical Chemistry. A
|
May 25, 2007
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package
Gustavo de M Seabra, Ross C Walker, Marcus Elstner, et al.
The Journal of Physical Chemistry. B
|
February 2, 2019
Tetrameric Charge-Zipper Assembly of the TisB Peptide in Membranes-Computer Simulation and Experiment
Violetta Schneider, Parvesh Wadhwani, Johannes Reichert, et al.
Journal of Computational Chemistry
|
July 25, 2017
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
Maja Gruden, Ljubica Andjeklović, Akkarapattiakal Kuriappan Jissy, et al.
Page
of 16