Search research articles
Contact Us
Filters
Showing results (31-40 of 438) with videos related to
Page
of 44
Sort By:
Journal of Chemical Theory and Computation
|
September 5, 2018
Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations
Qinghui Ge, Martin Head-Gordon
The Journal of Chemical Physics
|
November 17, 2016
Note: The performance of new density functionals for a recent blind test of non-covalent interactions
Narbe Mardirossian, Martin Head-Gordon
The Journal of Chemical Physics
|
July 23, 2004
An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations
WanZhen Liang, Martin Head-Gordon
The Journal of Chemical Physics
|
June 10, 2016
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
August 19, 2016
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
Narbe Mardirossian, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
August 21, 2020
Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile
James Shee, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 1, 2025
Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals
Jiashu Liang, Martin Head-Gordon
The Journal of Chemical Physics
|
July 19, 2013
Orbital optimized double-hybrid density functionals
Roberto Peverati, Martin Head-Gordon
The Journal of Chemical Physics
|
May 10, 2018
Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS
Diptarka Hait, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
June 16, 2006
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer
Yousung Jung, Martin Head-Gordon
Page
of 44
Search research articles
Search
Showing results (31-40 of 438) with videos related to
Sort By:
Page
of 44
Journal of Chemical Theory and Computation
|
September 5, 2018
Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations
Qinghui Ge, Martin Head-Gordon
The Journal of Chemical Physics
|
November 17, 2016
Note: The performance of new density functionals for a recent blind test of non-covalent interactions
Narbe Mardirossian, Martin Head-Gordon
The Journal of Chemical Physics
|
July 23, 2004
An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations
WanZhen Liang, Martin Head-Gordon
The Journal of Chemical Physics
|
June 10, 2016
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
August 19, 2016
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
Narbe Mardirossian, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
August 21, 2020
Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile
James Shee, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 1, 2025
Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals
Jiashu Liang, Martin Head-Gordon
The Journal of Chemical Physics
|
July 19, 2013
Orbital optimized double-hybrid density functionals
Roberto Peverati, Martin Head-Gordon
The Journal of Chemical Physics
|
May 10, 2018
Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS
Diptarka Hait, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
June 16, 2006
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer
Yousung Jung, Martin Head-Gordon
Page
of 44