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The Journal of Physical Chemistry Letters
|
January 2, 2016
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
Lars Goerigk
Journal of Chemical Theory and Computation
|
November 19, 2015
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
Lars Goerigk
Journal of Chemical Theory and Computation
|
November 25, 2015
Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)La and (1)Lb States in Polycyclic Aromatic Hydrocarbons
Lars Goerigk, Stefan Grimme
Journal of Chemical Theory and Computation
|
November 29, 2015
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Lars Goerigk, Stefan Grimme
Journal of Computational Chemistry
|
September 2, 2020
DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometries
Asim Najibi, Lars Goerigk
Journal of Chemical Theory and Computation
|
October 10, 2018
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
Asim Najibi, Lars Goerigk
The Journal of Physical Chemistry. A
|
December 24, 2008
Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory
Lars Goerigk, Stefan Grimme
Journal of Computational Chemistry
|
February 5, 2015
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies
Amir Karton, Lars Goerigk
The Journal of Physical Chemistry. A
|
June 1, 2018
A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions
Asim Najibi, Lars Goerigk
Physical Chemistry Chemical Physics : PCCP
|
March 9, 2011
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk, Stefan Grimme
Page
of 6
Search research articles
Search
Showing results (1-10 of 57) with videos related to
Sort By:
Page
of 6
The Journal of Physical Chemistry Letters
|
January 2, 2016
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
Lars Goerigk
Journal of Chemical Theory and Computation
|
November 19, 2015
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
Lars Goerigk
Journal of Chemical Theory and Computation
|
November 25, 2015
Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)La and (1)Lb States in Polycyclic Aromatic Hydrocarbons
Lars Goerigk, Stefan Grimme
Journal of Chemical Theory and Computation
|
November 29, 2015
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Lars Goerigk, Stefan Grimme
Journal of Computational Chemistry
|
September 2, 2020
DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometries
Asim Najibi, Lars Goerigk
Journal of Chemical Theory and Computation
|
October 10, 2018
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
Asim Najibi, Lars Goerigk
The Journal of Physical Chemistry. A
|
December 24, 2008
Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory
Lars Goerigk, Stefan Grimme
Journal of Computational Chemistry
|
February 5, 2015
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies
Amir Karton, Lars Goerigk
The Journal of Physical Chemistry. A
|
June 1, 2018
A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions
Asim Najibi, Lars Goerigk
Physical Chemistry Chemical Physics : PCCP
|
March 9, 2011
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk, Stefan Grimme
Page
of 6