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Journal of Chemical Theory and Computation
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November 24, 2015
A Density Functional with Spherical Atom Dispersion Terms
Amy Austin, George A Petersson, Michael J Frisch, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Density of States Guided Møller-Plesset Perturbation Theory
Patrick J Lestrange, Bo Peng, Feizhi Ding, et al.
Journal of Chemical Theory and Computation
|
April 11, 2020
Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space
Hang Hu, Andrew J Jenkins, Hongbin Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 24, 2025
Computational efficiency meets spectroscopic accuracy: an unsupervised workflow for equilibrium geometries and vibrational effects in gas-phase prebiotic molecules
Marco Mendolicchio, Lina Uribe, Federico Lazzari, et al.
Journal of Chemical Theory and Computation
|
December 14, 2023
M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures
Siriluk Kanchanakungwankul, Pragya Verma, Benjamin G Janesko, et al.
Journal of Chemical Theory and Computation
|
September 7, 2017
Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry
John J Determan, Katelyn Poole, Giovanni Scalmani, et al.
The Journal of Chemical Physics
|
May 26, 2007
First hyperpolarizability of polymethineimine with long-range corrected functionals
Denis Jacquemin, Eric A Perpète, Miroslav Medved', et al.
Journal of Chemical Theory and Computation
|
January 29, 2019
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field
Hongbin Liu, Andrew J Jenkins, Andrew Wildman, et al.
Chirality
|
July 29, 2003
Determination of absolute configuration using ab initio calculation of optical rotation
P J Stephens, F J Devlin, J R Cheeseman, et al.
Physical Review Letters
|
November 19, 2013
Coherent-radiation spectroscopy of few-femtosecond electron bunches using a middle-infrared prism spectrometer
T J Maxwell, C Behrens, Y Ding, et al.
Page
of 22
Search research articles
Search
Showing results (121-130 of 214) with videos related to
Sort By:
Page
of 22
Journal of Chemical Theory and Computation
|
November 24, 2015
A Density Functional with Spherical Atom Dispersion Terms
Amy Austin, George A Petersson, Michael J Frisch, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Density of States Guided Møller-Plesset Perturbation Theory
Patrick J Lestrange, Bo Peng, Feizhi Ding, et al.
Journal of Chemical Theory and Computation
|
April 11, 2020
Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space
Hang Hu, Andrew J Jenkins, Hongbin Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 24, 2025
Computational efficiency meets spectroscopic accuracy: an unsupervised workflow for equilibrium geometries and vibrational effects in gas-phase prebiotic molecules
Marco Mendolicchio, Lina Uribe, Federico Lazzari, et al.
Journal of Chemical Theory and Computation
|
December 14, 2023
M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures
Siriluk Kanchanakungwankul, Pragya Verma, Benjamin G Janesko, et al.
Journal of Chemical Theory and Computation
|
September 7, 2017
Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry
John J Determan, Katelyn Poole, Giovanni Scalmani, et al.
The Journal of Chemical Physics
|
May 26, 2007
First hyperpolarizability of polymethineimine with long-range corrected functionals
Denis Jacquemin, Eric A Perpète, Miroslav Medved', et al.
Journal of Chemical Theory and Computation
|
January 29, 2019
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field
Hongbin Liu, Andrew J Jenkins, Andrew Wildman, et al.
Chirality
|
July 29, 2003
Determination of absolute configuration using ab initio calculation of optical rotation
P J Stephens, F J Devlin, J R Cheeseman, et al.
Physical Review Letters
|
November 19, 2013
Coherent-radiation spectroscopy of few-femtosecond electron bunches using a middle-infrared prism spectrometer
T J Maxwell, C Behrens, Y Ding, et al.
Page
of 22