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Journal of Computational Chemistry
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June 23, 2015
Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures
Amir Karton, Peter R Schreiner, Jan M L Martin
The Journal of Chemical Physics
|
November 17, 2015
Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)]
Manoj K Kesharwani, Sebastian Kozuch, Jan M L Martin
The Journal of Physical Chemistry. A
|
October 13, 2007
Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods
A Daniel Boese, Jan M L Martin, Wim Klopper
The Journal of Physical Chemistry. A
|
October 9, 2014
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?
Manoj K Kesharwani, Brina Brauer, Jan M L Martin
The Journal of Physical Chemistry. A
|
December 17, 2013
Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds
Sebastian Kozuch, Steven M Bachrach, Jan M L Martin
The Journal of Chemical Physics
|
April 24, 2023
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database
Axel D Becke, Golokesh Santra, Jan M L Martin
Journal of the American Chemical Society
|
October 14, 2005
Catalytic reduction of acetone by [(bpy)Rh]+: a theoretical mechanistic investigation and insight into cooperativity effects in this system
Mark A Iron, Andreas Sundermann, Jan M L Martin
The Journal of Chemical Physics
|
October 9, 2017
The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
Nitai Sylvetsky, Manoj K Kesharwani, Jan M L Martin
Journal of Chemical Theory and Computation
|
December 15, 2015
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
Manoj K Kesharwani, Amir Karton, Jan M L Martin
Journal of Chemical Theory and Computation
|
November 21, 2015
Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions
Brina Brauer, Manoj K Kesharwani, Jan M L Martin
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Search research articles
Search
Showing results (51-60 of 120) with videos related to
Sort By:
Page
of 12
Journal of Computational Chemistry
|
June 23, 2015
Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures
Amir Karton, Peter R Schreiner, Jan M L Martin
The Journal of Chemical Physics
|
November 17, 2015
Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)]
Manoj K Kesharwani, Sebastian Kozuch, Jan M L Martin
The Journal of Physical Chemistry. A
|
October 13, 2007
Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods
A Daniel Boese, Jan M L Martin, Wim Klopper
The Journal of Physical Chemistry. A
|
October 9, 2014
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?
Manoj K Kesharwani, Brina Brauer, Jan M L Martin
The Journal of Physical Chemistry. A
|
December 17, 2013
Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds
Sebastian Kozuch, Steven M Bachrach, Jan M L Martin
The Journal of Chemical Physics
|
April 24, 2023
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database
Axel D Becke, Golokesh Santra, Jan M L Martin
Journal of the American Chemical Society
|
October 14, 2005
Catalytic reduction of acetone by [(bpy)Rh]+: a theoretical mechanistic investigation and insight into cooperativity effects in this system
Mark A Iron, Andreas Sundermann, Jan M L Martin
The Journal of Chemical Physics
|
October 9, 2017
The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
Nitai Sylvetsky, Manoj K Kesharwani, Jan M L Martin
Journal of Chemical Theory and Computation
|
December 15, 2015
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
Manoj K Kesharwani, Amir Karton, Jan M L Martin
Journal of Chemical Theory and Computation
|
November 21, 2015
Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions
Brina Brauer, Manoj K Kesharwani, Jan M L Martin
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of 12