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Journal of Chemical Theory and Computation
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November 22, 2015
Parametrization and Benchmark of DFTB3 for Organic Molecules
Michael Gaus, Albrecht Goez, Marcus Elstner
The Journal of Physical Chemistry. A
|
November 22, 2012
Improved electronic properties from third-order SCC-DFTB with cost efficient post-SCF extensions
Steve Kaminski, Michael Gaus, Marcus Elstner
Journal of Chemical Theory and Computation
|
December 4, 2012
DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
Michael Gaus, Qiang Cui, Marcus Elstner
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.
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 Physical Chemistry. A
|
September 26, 2009
Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons
Michael Gaus, Chien-Pin Chou, Henryk Witek, et al.
Journal of Chemical Theory and Computation
|
February 19, 2016
Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems
Maximilian Kubillus, Tomáš Kubař, Michael Gaus, 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.
The Journal of Physical Chemistry. A
|
June 25, 2014
A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions
Sriram Goverapet Srinivasan, Nir Goldman, Isaac Tamblyn, et al.
The Journal of Physical Chemistry. A
|
August 17, 2012
Extended polarization in third-order SCC-DFTB from chemical-potential equalization
Steve Kaminski, Timothy J Giese, Michael Gaus, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 15) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
November 22, 2015
Parametrization and Benchmark of DFTB3 for Organic Molecules
Michael Gaus, Albrecht Goez, Marcus Elstner
The Journal of Physical Chemistry. A
|
November 22, 2012
Improved electronic properties from third-order SCC-DFTB with cost efficient post-SCF extensions
Steve Kaminski, Michael Gaus, Marcus Elstner
Journal of Chemical Theory and Computation
|
December 4, 2012
DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
Michael Gaus, Qiang Cui, Marcus Elstner
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.
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 Physical Chemistry. A
|
September 26, 2009
Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons
Michael Gaus, Chien-Pin Chou, Henryk Witek, et al.
Journal of Chemical Theory and Computation
|
February 19, 2016
Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems
Maximilian Kubillus, Tomáš Kubař, Michael Gaus, 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.
The Journal of Physical Chemistry. A
|
June 25, 2014
A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions
Sriram Goverapet Srinivasan, Nir Goldman, Isaac Tamblyn, et al.
The Journal of Physical Chemistry. A
|
August 17, 2012
Extended polarization in third-order SCC-DFTB from chemical-potential equalization
Steve Kaminski, Timothy J Giese, Michael Gaus, et al.
Page
of 2