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Journal of Computational Chemistry
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June 23, 2026
A Molecular "Thermometer" for Measuring Effective Non-Local Exchange
Stefan Grimme, Marcel Müller, Thomas Froitzheim, et al.
The Journal of Chemical Physics
|
August 10, 2015
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Stefan Grimme, Jan Gerit Brandenburg, Christoph Bannwarth, et al.
Angewandte Chemie (International Ed. in English)
|
September 14, 2022
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry
Markus Bursch, Jan-Michael Mewes, Andreas Hansen, et al.
The Journal of Chemical Physics
|
February 17, 2018
B97-3c: A revised low-cost variant of the B97-D density functional method
Jan Gerit Brandenburg, Christoph Bannwarth, Andreas Hansen, et al.
Chemical Reviews
|
April 15, 2016
Dispersion-Corrected Mean-Field Electronic Structure Methods
Stefan Grimme, Andreas Hansen, Jan Gerit Brandenburg, et al.
The Journal of Chemical Physics
|
February 16, 2021
r<sup>2</sup>SCAN-3c: A "Swiss army knife" composite electronic-structure method
Stefan Grimme, Andreas Hansen, Sebastian Ehlert, et al.
Journal of Chemical Theory and Computation
|
September 21, 2021
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions
Leonard R Maurer, Markus Bursch, Stefan Grimme, et al.
The Journal of Physical Chemistry Letters
|
August 27, 2021
PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations
Lukas Kunze, Andreas Hansen, Stefan Grimme, et al.
The Journal of Physical Chemistry Letters
|
January 23, 2025
The Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost
Lukas Kunze, Andreas Hansen, Stefan Grimme, et al.
Journal of Chemical Theory and Computation
|
April 28, 2022
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods
Sebastian Spicher, Christoph Plett, Philipp Pracht, et al.
Page
of 10
Search research articles
Search
Showing results (31-40 of 100) with videos related to
Sort By:
Page
of 10
Journal of Computational Chemistry
|
June 23, 2026
A Molecular "Thermometer" for Measuring Effective Non-Local Exchange
Stefan Grimme, Marcel Müller, Thomas Froitzheim, et al.
The Journal of Chemical Physics
|
August 10, 2015
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Stefan Grimme, Jan Gerit Brandenburg, Christoph Bannwarth, et al.
Angewandte Chemie (International Ed. in English)
|
September 14, 2022
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry
Markus Bursch, Jan-Michael Mewes, Andreas Hansen, et al.
The Journal of Chemical Physics
|
February 17, 2018
B97-3c: A revised low-cost variant of the B97-D density functional method
Jan Gerit Brandenburg, Christoph Bannwarth, Andreas Hansen, et al.
Chemical Reviews
|
April 15, 2016
Dispersion-Corrected Mean-Field Electronic Structure Methods
Stefan Grimme, Andreas Hansen, Jan Gerit Brandenburg, et al.
The Journal of Chemical Physics
|
February 16, 2021
r<sup>2</sup>SCAN-3c: A "Swiss army knife" composite electronic-structure method
Stefan Grimme, Andreas Hansen, Sebastian Ehlert, et al.
Journal of Chemical Theory and Computation
|
September 21, 2021
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions
Leonard R Maurer, Markus Bursch, Stefan Grimme, et al.
The Journal of Physical Chemistry Letters
|
August 27, 2021
PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations
Lukas Kunze, Andreas Hansen, Stefan Grimme, et al.
The Journal of Physical Chemistry Letters
|
January 23, 2025
The Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost
Lukas Kunze, Andreas Hansen, Stefan Grimme, et al.
Journal of Chemical Theory and Computation
|
April 28, 2022
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods
Sebastian Spicher, Christoph Plett, Philipp Pracht, et al.
Page
of 10