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Physical Chemistry Chemical Physics : PCCP
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April 7, 2022
Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond
Dennis R Salahub
Journal of Chemical Theory and Computation
|
November 29, 2015
Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules
Jan Řezáč, Dennis R Salahub
Journal of the American Chemical Society
|
March 17, 2015
Molybdenum carbide nanocatalysts at work in the in situ environment: a density functional tight-binding and quantum mechanical/molecular mechanical study
Xingchen Liu, Dennis R Salahub
Angewandte Chemie (International Ed. in English)
|
May 2, 2018
Cooperative Hydrogen Bonding and Enzyme Catalysis
Hong Guo, Dennis R Salahub
Journal of Chemical Theory and Computation
|
September 26, 2025
Toward Versatility: A Flexible Generalized Gradient Approximation Exchange Functional
Sankha Ghosh, Amr Oshi, Dennis R Salahub
Cancer Biology & Therapy
|
April 1, 2009
Nelfinavir: a magic bullet to annihilate cancer cells?
Wei Wu, Rui Zhang, Dennis R Salahub
The Journal of Chemical Physics
|
March 20, 2026
New range-separated screened and full-range hybrid functionals
Sankha Ghosh, Amr Oshi, Dennis R Salahub
The Journal of Chemical Physics
|
January 22, 2008
Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods
Florian Janetzko, Andreas M Köster, Dennis R Salahub
Physical Chemistry Chemical Physics : PCCP
|
February 28, 2017
Electronic properties of carbon nanotubes complexed with a DNA nucleotide
Morteza Chehelamirani, Maurício C da Silva, Dennis R Salahub
Journal of Computational Chemistry
|
December 23, 2006
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
Petr Jurecka, Jirí Cerný, Pavel Hobza, et al.
Page
of 5
Search research articles
Search
Showing results (1-10 of 43) with videos related to
Sort By:
Page
of 5
Physical Chemistry Chemical Physics : PCCP
|
April 7, 2022
Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond
Dennis R Salahub
Journal of Chemical Theory and Computation
|
November 29, 2015
Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules
Jan Řezáč, Dennis R Salahub
Journal of the American Chemical Society
|
March 17, 2015
Molybdenum carbide nanocatalysts at work in the in situ environment: a density functional tight-binding and quantum mechanical/molecular mechanical study
Xingchen Liu, Dennis R Salahub
Angewandte Chemie (International Ed. in English)
|
May 2, 2018
Cooperative Hydrogen Bonding and Enzyme Catalysis
Hong Guo, Dennis R Salahub
Journal of Chemical Theory and Computation
|
September 26, 2025
Toward Versatility: A Flexible Generalized Gradient Approximation Exchange Functional
Sankha Ghosh, Amr Oshi, Dennis R Salahub
Cancer Biology & Therapy
|
April 1, 2009
Nelfinavir: a magic bullet to annihilate cancer cells?
Wei Wu, Rui Zhang, Dennis R Salahub
The Journal of Chemical Physics
|
March 20, 2026
New range-separated screened and full-range hybrid functionals
Sankha Ghosh, Amr Oshi, Dennis R Salahub
The Journal of Chemical Physics
|
January 22, 2008
Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods
Florian Janetzko, Andreas M Köster, Dennis R Salahub
Physical Chemistry Chemical Physics : PCCP
|
February 28, 2017
Electronic properties of carbon nanotubes complexed with a DNA nucleotide
Morteza Chehelamirani, Maurício C da Silva, Dennis R Salahub
Journal of Computational Chemistry
|
December 23, 2006
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
Petr Jurecka, Jirí Cerný, Pavel Hobza, et al.
Page
of 5