Search research articles
Contact Us
Filters
Showing results (31-40 of 158) with videos related to
Page
of 16
Sort By:
Journal of Chemical Theory and Computation
|
March 17, 2020
Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors
Weiwei Xie, Daniel Holub, Tomáš Kubař, et al.
The Journal of Chemical Physics
|
October 22, 2022
Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction
Julian Böser, Tomáš Kubař, Marcus Elstner, et al.
The Journal of Physical Chemistry. B
|
January 4, 2017
Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details
Mario Wolter, Marcus Elstner, Ulrich Kleinekathöfer, et al.
Journal of Chemical Theory and Computation
|
May 8, 2014
Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
Michael Gaus, Xiya Lu, Marcus Elstner, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 18, 2019
Biological relevance of charge transfer branching pathways in photolyases
Daniel Holub, Tilman Lamparter, Marcus Elstner, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 12, 2022
Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model
Ziwei Pang, Monja Sokolov, Tomáš Kubař, et al.
Journal of Chemical Theory and Computation
|
January 1, 2013
A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions
Guanhua Hou, Xiao Zhu, Marcus Elstner, et al.
The Journal of Physical Chemistry. B
|
August 14, 2008
Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II
Marius Wanko, Michael Hoffmann, Thomas Frauenheim, et al.
The Journal of Physical Chemistry. B
|
September 3, 2014
Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applications
Xiya Lu, Michael Gaus, Marcus Elstner, et al.
The Journal of Chemical Physics
|
April 20, 2005
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data
Thomas Krüger, Marcus Elstner, Peter Schiffels, et al.
Page
of 16
Search research articles
Search
Showing results (31-40 of 158) with videos related to
Sort By:
Page
of 16
Journal of Chemical Theory and Computation
|
March 17, 2020
Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors
Weiwei Xie, Daniel Holub, Tomáš Kubař, et al.
The Journal of Chemical Physics
|
October 22, 2022
Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction
Julian Böser, Tomáš Kubař, Marcus Elstner, et al.
The Journal of Physical Chemistry. B
|
January 4, 2017
Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details
Mario Wolter, Marcus Elstner, Ulrich Kleinekathöfer, et al.
Journal of Chemical Theory and Computation
|
May 8, 2014
Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
Michael Gaus, Xiya Lu, Marcus Elstner, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 18, 2019
Biological relevance of charge transfer branching pathways in photolyases
Daniel Holub, Tilman Lamparter, Marcus Elstner, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 12, 2022
Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model
Ziwei Pang, Monja Sokolov, Tomáš Kubař, et al.
Journal of Chemical Theory and Computation
|
January 1, 2013
A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions
Guanhua Hou, Xiao Zhu, Marcus Elstner, et al.
The Journal of Physical Chemistry. B
|
August 14, 2008
Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II
Marius Wanko, Michael Hoffmann, Thomas Frauenheim, et al.
The Journal of Physical Chemistry. B
|
September 3, 2014
Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applications
Xiya Lu, Michael Gaus, Marcus Elstner, et al.
The Journal of Chemical Physics
|
April 20, 2005
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data
Thomas Krüger, Marcus Elstner, Peter Schiffels, et al.
Page
of 16