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Journal of Chemical Theory and Computation
|
November 18, 2015
DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters
Michael Gaus, Haiyun Jin, Darren Demapan, et al.
Journal of Chemical Theory and Computation
|
March 10, 2021
Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies
Monja Sokolov, Beatrix M Bold, Julian J Kranz, et al.
Chemical Reviews
|
December 25, 2013
Microbial and animal rhodopsins: structures, functions, and molecular mechanisms
Oliver P Ernst, David T Lodowski, Marcus Elstner, et al.
Journal of the American Chemical Society
|
December 15, 2006
"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis
Demian Riccardi, Peter König, Xavier Prat-Resina, et al.
Chemistryopen
|
February 7, 2020
Host-Guest Chemistry of Truncated Tetrahedral Imine Cages with Ammonium Ions
Jochen C Lauer, Ziwei Pang, Paul Janßen, et al.
The FEBS Journal
|
February 2, 2019
Two aspartate residues close to the lesion binding site of Agrobacterium (6-4) photolyase are required for Mg<sup>2+</sup> stimulation of DNA repair
Hongju Ma, Daniel Holub, Natacha Gillet, et al.
The Journal of Physical Chemistry Letters
|
September 29, 2020
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex
Sayan Maity, Beatrix M Bold, Jigneshkumar Dahyabhai Prajapati, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 9, 2024
Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna-Matthews-Olson complex
Monja Sokolov, David S Hoffmann, Philipp M Dohmen, et al.
Immunology
|
June 11, 2015
Dynamic regulation of CD24 expression and release of CD24-containing microvesicles in immature B cells in response to CD24 engagement
D Craig Ayre, Marcus Elstner, Nicole C Smith, et al.
The Journal of Physical Chemistry. B
|
August 29, 2014
Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models
Puja Goyal, Hu-Jun Qian, Stephan Irle, et al.
Page
of 16
Search research articles
Search
Showing results (121-130 of 158) with videos related to
Sort By:
Page
of 16
Journal of Chemical Theory and Computation
|
November 18, 2015
DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters
Michael Gaus, Haiyun Jin, Darren Demapan, et al.
Journal of Chemical Theory and Computation
|
March 10, 2021
Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies
Monja Sokolov, Beatrix M Bold, Julian J Kranz, et al.
Chemical Reviews
|
December 25, 2013
Microbial and animal rhodopsins: structures, functions, and molecular mechanisms
Oliver P Ernst, David T Lodowski, Marcus Elstner, et al.
Journal of the American Chemical Society
|
December 15, 2006
"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis
Demian Riccardi, Peter König, Xavier Prat-Resina, et al.
Chemistryopen
|
February 7, 2020
Host-Guest Chemistry of Truncated Tetrahedral Imine Cages with Ammonium Ions
Jochen C Lauer, Ziwei Pang, Paul Janßen, et al.
The FEBS Journal
|
February 2, 2019
Two aspartate residues close to the lesion binding site of Agrobacterium (6-4) photolyase are required for Mg<sup>2+</sup> stimulation of DNA repair
Hongju Ma, Daniel Holub, Natacha Gillet, et al.
The Journal of Physical Chemistry Letters
|
September 29, 2020
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex
Sayan Maity, Beatrix M Bold, Jigneshkumar Dahyabhai Prajapati, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 9, 2024
Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna-Matthews-Olson complex
Monja Sokolov, David S Hoffmann, Philipp M Dohmen, et al.
Immunology
|
June 11, 2015
Dynamic regulation of CD24 expression and release of CD24-containing microvesicles in immature B cells in response to CD24 engagement
D Craig Ayre, Marcus Elstner, Nicole C Smith, et al.
The Journal of Physical Chemistry. B
|
August 29, 2014
Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models
Puja Goyal, Hu-Jun Qian, Stephan Irle, et al.
Page
of 16