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Physical Chemistry Chemical Physics : PCCP
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October 24, 2022
On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra
Kevin Carter-Fenk, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
July 9, 2019
Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers
Jérôme F Gonthier, Martin Head-Gordon
The Journal of Chemical Physics
|
August 1, 2016
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation
Yuezhi Mao, Paul R Horn, Narbe Mardirossian, et al.
The Journal of Physical Chemistry Letters
|
December 13, 2016
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
Narbe Mardirossian, Luis Ruiz Pestana, James C Womack, et al.
The Journal of Chemical Physics
|
October 27, 2016
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
Jacek Dziedzic, Yuezhi Mao, Yihan Shao, et al.
Journal of Chemical Theory and Computation
|
August 14, 2019
Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis
Akshaya K Das, Lars Urban, Itai Leven, et al.
Nature Communications
|
January 13, 2022
Can electric fields drive chemistry for an aqueous microdroplet?
Hongxia Hao, Itai Leven, Teresa Head-Gordon
Biophysical Journal
|
May 21, 2010
Instantaneous normal modes as an unforced reaction coordinate for protein conformational transitions
Cheng Peng, Liqing Zhang, Teresa Head-Gordon
The Journal of Chemical Physics
|
October 2, 2009
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
Alex J W Thom, Martin Head-Gordon
The Journal of Chemical Physics
|
July 21, 2004
Extracting dominant pair correlations from many-body wave functions
Gregory J O Beran, Martin Head-Gordon
Page
of 65
Search research articles
Search
Showing results (161-170 of 649) with videos related to
Sort By:
Page
of 65
Physical Chemistry Chemical Physics : PCCP
|
October 24, 2022
On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra
Kevin Carter-Fenk, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
July 9, 2019
Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers
Jérôme F Gonthier, Martin Head-Gordon
The Journal of Chemical Physics
|
August 1, 2016
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation
Yuezhi Mao, Paul R Horn, Narbe Mardirossian, et al.
The Journal of Physical Chemistry Letters
|
December 13, 2016
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
Narbe Mardirossian, Luis Ruiz Pestana, James C Womack, et al.
The Journal of Chemical Physics
|
October 27, 2016
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
Jacek Dziedzic, Yuezhi Mao, Yihan Shao, et al.
Journal of Chemical Theory and Computation
|
August 14, 2019
Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis
Akshaya K Das, Lars Urban, Itai Leven, et al.
Nature Communications
|
January 13, 2022
Can electric fields drive chemistry for an aqueous microdroplet?
Hongxia Hao, Itai Leven, Teresa Head-Gordon
Biophysical Journal
|
May 21, 2010
Instantaneous normal modes as an unforced reaction coordinate for protein conformational transitions
Cheng Peng, Liqing Zhang, Teresa Head-Gordon
The Journal of Chemical Physics
|
October 2, 2009
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
Alex J W Thom, Martin Head-Gordon
The Journal of Chemical Physics
|
July 21, 2004
Extracting dominant pair correlations from many-body wave functions
Gregory J O Beran, Martin Head-Gordon
Page
of 65