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The Journal of Chemical Physics
|
April 9, 2022
Dispersion corrected r<sup>2</sup>SCAN based global hybrid functionals: r<sup>2</sup>SCANh, r<sup>2</sup>SCAN0, and r<sup>2</sup>SCAN50
Markus Bursch, Hagen Neugebauer, Sebastian Ehlert, et al.
Inorganic Chemistry
|
September 28, 2024
Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model
Thomas Rose, Markus Bursch, Jan-Michael Mewes, et al.
Journal of the American Chemical Society
|
December 14, 2018
Frustrated Lewis Pair Catalyzed Hydrogenation of Amides: Halides as Active Lewis Base in the Metal-Free Hydrogen Activation
Nikolai A Sitte, Markus Bursch, Stefan Grimme, 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 Physical Chemistry. A
|
June 2, 2022
Optimization of the r<sup>2</sup>SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets
Thomas Gasevic, Julius B Stückrath, Stefan Grimme, et al.
Inorganic Chemistry
|
February 18, 2022
Benchmark Study on the Calculation of <sup>119</sup>Sn NMR Chemical Shifts
Julius B Stückrath, Thomas Gasevic, Markus Bursch, et al.
Inorganic Chemistry
|
December 16, 2020
Comprehensive Benchmark Study on the Calculation of <sup>29</sup>Si NMR Chemical Shifts
Markus Bursch, Thomas Gasevic, Julius B Stückrath, 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. A
|
August 14, 2020
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods
Hagen Neugebauer, Fabian Bohle, Markus Bursch, et al.
Inorganic Chemistry
|
March 6, 2024
Benchmark Study on the Calculation of <sup>207</sup>Pb NMR Chemical Shifts
Thomas Gasevic, Julius B Kleine Büning, Stefan Grimme, et al.
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Search research articles
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Showing results (11-20 of 54) with videos related to
Sort By:
Page
of 6
The Journal of Chemical Physics
|
April 9, 2022
Dispersion corrected r<sup>2</sup>SCAN based global hybrid functionals: r<sup>2</sup>SCANh, r<sup>2</sup>SCAN0, and r<sup>2</sup>SCAN50
Markus Bursch, Hagen Neugebauer, Sebastian Ehlert, et al.
Inorganic Chemistry
|
September 28, 2024
Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model
Thomas Rose, Markus Bursch, Jan-Michael Mewes, et al.
Journal of the American Chemical Society
|
December 14, 2018
Frustrated Lewis Pair Catalyzed Hydrogenation of Amides: Halides as Active Lewis Base in the Metal-Free Hydrogen Activation
Nikolai A Sitte, Markus Bursch, Stefan Grimme, 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 Physical Chemistry. A
|
June 2, 2022
Optimization of the r<sup>2</sup>SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets
Thomas Gasevic, Julius B Stückrath, Stefan Grimme, et al.
Inorganic Chemistry
|
February 18, 2022
Benchmark Study on the Calculation of <sup>119</sup>Sn NMR Chemical Shifts
Julius B Stückrath, Thomas Gasevic, Markus Bursch, et al.
Inorganic Chemistry
|
December 16, 2020
Comprehensive Benchmark Study on the Calculation of <sup>29</sup>Si NMR Chemical Shifts
Markus Bursch, Thomas Gasevic, Julius B Stückrath, 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. A
|
August 14, 2020
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods
Hagen Neugebauer, Fabian Bohle, Markus Bursch, et al.
Inorganic Chemistry
|
March 6, 2024
Benchmark Study on the Calculation of <sup>207</sup>Pb NMR Chemical Shifts
Thomas Gasevic, Julius B Kleine Büning, Stefan Grimme, et al.
Page
of 6