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Physical Chemistry Chemical Physics : PCCP
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August 29, 2019
Inertial extended-Lagrangian scheme for solving charge equilibration models
Itai Leven, Teresa 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
The Journal of Physical Chemistry. B
|
June 20, 2014
Tribute to William C. Swope
Teresa Head-Gordon, Julia Rice
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 Physical Chemistry. B
|
May 2, 2025
Determining the Role of Electrostatics in the Making and Breaking of the Caprin1-ATP Nanocondensate
Maria Tsanai, Teresa Head-Gordon
The Journal of Chemical Physics
|
July 19, 2013
Orbital optimized double-hybrid density functionals
Roberto Peverati, Martin Head-Gordon
Page
of 65
Search research articles
Search
Showing results (61-70 of 649) with videos related to
Sort By:
Page
of 65
Physical Chemistry Chemical Physics : PCCP
|
August 29, 2019
Inertial extended-Lagrangian scheme for solving charge equilibration models
Itai Leven, Teresa 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
The Journal of Physical Chemistry. B
|
June 20, 2014
Tribute to William C. Swope
Teresa Head-Gordon, Julia Rice
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 Physical Chemistry. B
|
May 2, 2025
Determining the Role of Electrostatics in the Making and Breaking of the Caprin1-ATP Nanocondensate
Maria Tsanai, Teresa Head-Gordon
The Journal of Chemical Physics
|
July 19, 2013
Orbital optimized double-hybrid density functionals
Roberto Peverati, Martin Head-Gordon
Page
of 65