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Journal of Computational Chemistry
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May 5, 2009
Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study
Tamar Ansbacher, Hemant Kumar Srivastava, Jan M L Martin, et al.
Journal of Chemical Theory and Computation
|
May 23, 2017
Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
Debashree Manna, Manoj K Kesharwani, Nitai Sylvetsky, et al.
The Journal of Physical Chemistry. A
|
February 2, 2018
The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation
Manoj K Kesharwani, Debashree Manna, Nitai Sylvetsky, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 2, 2018
The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert
Alexander M Khenkin, Irena Efremenko, Jan M L Martin, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 8, 2016
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
Brina Brauer, Manoj K Kesharwani, Sebastian Kozuch, et al.
Journal of Chemical Theory and Computation
|
February 26, 2025
Another Angle on Benchmarking Noncovalent Interactions
Vladimir Fishman, Michał Lesiuk, Jan M L Martin, et al.
The Journal of Chemical Physics
|
June 10, 2016
Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
Nitai Sylvetsky, Kirk A Peterson, Amir Karton, et al.
The Journal of Physical Chemistry. A
|
February 6, 2013
The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule
Uma R Fogueri, Sebastian Kozuch, Amir Karton, et al.
Journal of the American Chemical Society
|
December 10, 2013
Polyoxometalate-catalyzed insertion of oxygen from O(2) into tin-alkyl bonds
Alexander M Khenkin, Irena Efremenko, Jan M L Martin, et al.
The Journal of Physical Chemistry. A
|
December 18, 2007
Double-hybrid functionals for thermochemical kinetics
Alex Tarnopolsky, Amir Karton, Rotem Sertchook, et al.
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of 12
Search research articles
Search
Showing results (71-80 of 120) with videos related to
Sort By:
Page
of 12
Journal of Computational Chemistry
|
May 5, 2009
Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study
Tamar Ansbacher, Hemant Kumar Srivastava, Jan M L Martin, et al.
Journal of Chemical Theory and Computation
|
May 23, 2017
Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
Debashree Manna, Manoj K Kesharwani, Nitai Sylvetsky, et al.
The Journal of Physical Chemistry. A
|
February 2, 2018
The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation
Manoj K Kesharwani, Debashree Manna, Nitai Sylvetsky, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 2, 2018
The kinetics and mechanism of oxidation of reduced phosphovanadomolybdates by molecular oxygen: theory and experiment in concert
Alexander M Khenkin, Irena Efremenko, Jan M L Martin, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 8, 2016
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
Brina Brauer, Manoj K Kesharwani, Sebastian Kozuch, et al.
Journal of Chemical Theory and Computation
|
February 26, 2025
Another Angle on Benchmarking Noncovalent Interactions
Vladimir Fishman, Michał Lesiuk, Jan M L Martin, et al.
The Journal of Chemical Physics
|
June 10, 2016
Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
Nitai Sylvetsky, Kirk A Peterson, Amir Karton, et al.
The Journal of Physical Chemistry. A
|
February 6, 2013
The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule
Uma R Fogueri, Sebastian Kozuch, Amir Karton, et al.
Journal of the American Chemical Society
|
December 10, 2013
Polyoxometalate-catalyzed insertion of oxygen from O(2) into tin-alkyl bonds
Alexander M Khenkin, Irena Efremenko, Jan M L Martin, et al.
The Journal of Physical Chemistry. A
|
December 18, 2007
Double-hybrid functionals for thermochemical kinetics
Alex Tarnopolsky, Amir Karton, Rotem Sertchook, et al.
Page
of 12