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Journal of Chemical Theory and Computation
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July 8, 2024
Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients
Farhad Ghalami, Philipp M Dohmen, Mila Krämer, et al.
The Journal of Physical Chemistry. B
|
May 13, 2011
Role of Arg82 in the early steps of the bacteriorhodopsin proton-pumping cycle
Maike Clemens, Prasad Phatak, Qiang Cui, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 20, 2013
Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation
Tino Wolter, Kai Welke, Prasad Phatak, et al.
Journal of Chemical Theory and Computation
|
October 6, 2018
Best of Two Worlds? How MD Simulations of Amphiphilic Helical Peptides in Membranes Can Complement Data from Oriented Solid-State NMR
Sabine Reißer, Erik Strandberg, Thomas Steinbrecher, et al.
Journal of Chemical Theory and Computation
|
December 22, 2025
Non-covalent Interactions at the QM-MM Interface in the Semiempirical and Density Functional Limit
Julian Böser, Qiang Cui, Marcus Elstner, et al.
The Journal of Chemical Physics
|
July 24, 2010
Structural stability versus conformational sampling in biomolecular systems: why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA?
P Benjamin Woiczikowski, Tomás Kubar, Rafael Gutiérrez, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 7, 2013
QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2
Kai Welke, Hiroshi C Watanabe, Tino Wolter, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 10, 2015
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II
Adam Kubas, Fruzsina Gajdos, Alexander Heck, et al.
Plos One
|
August 27, 2015
Molecular Dynamics Investigation of gluazo, a Photo-Switchable Ligand for the Glutamate Receptor GluK2
Yanan Guo, Tino Wolter, Tomáš Kubař, et al.
The Journal of Chemical Physics
|
April 3, 2015
Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]
Adam Kubas, Felix Hoffmann, Alexander Heck, et al.
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Search research articles
Search
Showing results (71-80 of 158) with videos related to
Sort By:
Page
of 16
Journal of Chemical Theory and Computation
|
July 8, 2024
Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients
Farhad Ghalami, Philipp M Dohmen, Mila Krämer, et al.
The Journal of Physical Chemistry. B
|
May 13, 2011
Role of Arg82 in the early steps of the bacteriorhodopsin proton-pumping cycle
Maike Clemens, Prasad Phatak, Qiang Cui, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 20, 2013
Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation
Tino Wolter, Kai Welke, Prasad Phatak, et al.
Journal of Chemical Theory and Computation
|
October 6, 2018
Best of Two Worlds? How MD Simulations of Amphiphilic Helical Peptides in Membranes Can Complement Data from Oriented Solid-State NMR
Sabine Reißer, Erik Strandberg, Thomas Steinbrecher, et al.
Journal of Chemical Theory and Computation
|
December 22, 2025
Non-covalent Interactions at the QM-MM Interface in the Semiempirical and Density Functional Limit
Julian Böser, Qiang Cui, Marcus Elstner, et al.
The Journal of Chemical Physics
|
July 24, 2010
Structural stability versus conformational sampling in biomolecular systems: why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA?
P Benjamin Woiczikowski, Tomás Kubar, Rafael Gutiérrez, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 7, 2013
QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2
Kai Welke, Hiroshi C Watanabe, Tino Wolter, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 10, 2015
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II
Adam Kubas, Fruzsina Gajdos, Alexander Heck, et al.
Plos One
|
August 27, 2015
Molecular Dynamics Investigation of gluazo, a Photo-Switchable Ligand for the Glutamate Receptor GluK2
Yanan Guo, Tino Wolter, Tomáš Kubař, et al.
The Journal of Chemical Physics
|
April 3, 2015
Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]
Adam Kubas, Felix Hoffmann, Alexander Heck, et al.
Page
of 16