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Physical Chemistry Chemical Physics : PCCP
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July 21, 2018
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
Diptarka Hait, Martin Head-Gordon
The Journal of Chemical Physics
|
February 23, 2015
Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V
Narbe Mardirossian, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
May 7, 2021
Orbital Optimized Density Functional Theory for Electronic Excited States
Diptarka Hait, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
February 18, 2026
Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?
Hengyuan Shen, Martin Head-Gordon
The Journal of Chemical Physics
|
November 5, 2013
The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction
Eleonora Luppi, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
March 22, 2018
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
Diptarka Hait, Martin Head-Gordon
The Journal of Chemical Physics
|
September 3, 2015
An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals
Jonathan Thirman, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 22, 2015
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies
Narbe Mardirossian, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
August 14, 2015
Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions
Jonathan Thirman, Martin Head-Gordon
The Journal of Chemical Physics
|
July 2, 2018
Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional
Narbe Mardirossian, Martin Head-Gordon
Page
of 44
Search research articles
Search
Showing results (11-20 of 438) with videos related to
Sort By:
Page
of 44
Physical Chemistry Chemical Physics : PCCP
|
July 21, 2018
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
Diptarka Hait, Martin Head-Gordon
The Journal of Chemical Physics
|
February 23, 2015
Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V
Narbe Mardirossian, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
May 7, 2021
Orbital Optimized Density Functional Theory for Electronic Excited States
Diptarka Hait, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
February 18, 2026
Is it Possible to Reconcile the Amount of Charge Transfer Defined in Real Space by the Charge Displacement Function and in Hilbert Space by Absolutely Localized Molecular Orbitals?
Hengyuan Shen, Martin Head-Gordon
The Journal of Chemical Physics
|
November 5, 2013
The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction
Eleonora Luppi, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
March 22, 2018
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
Diptarka Hait, Martin Head-Gordon
The Journal of Chemical Physics
|
September 3, 2015
An energy decomposition analysis for second-order Møller-Plesset perturbation theory based on absolutely localized molecular orbitals
Jonathan Thirman, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 22, 2015
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies
Narbe Mardirossian, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
August 14, 2015
Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions
Jonathan Thirman, Martin Head-Gordon
The Journal of Chemical Physics
|
July 2, 2018
Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional
Narbe Mardirossian, Martin Head-Gordon
Page
of 44