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The Journal of Chemical Physics
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July 1, 2019
Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory
Joonho Lee, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
January 10, 2020
Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach
Diptarka Hait, Martin Head-Gordon
The Journal of Chemical Physics
|
January 7, 2014
Regularized orbital-optimized second-order perturbation theory
David Stück, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
August 22, 2018
Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
Joonho Lee, Martin Head-Gordon
The Journal of Physical Chemistry. A
|
June 20, 2024
Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis
Hengyuan Shen, Martin Head-Gordon
Angewandte Chemie (International Ed. in English)
|
September 15, 2023
When Is a Bond Broken? The Polarizability Perspective
Diptarka Hait, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 5, 2023
Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry
Brad Ganoe, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
February 15, 2019
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C<sub>60</sub>, C<sub>36</sub>, and C<sub>20</sub> fullerenes
Joonho Lee, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
November 30, 2021
Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspective
Alexander Zech, Martin Head-Gordon
The Journal of Chemical Physics
|
September 8, 2022
Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis
Abdulrahman Aldossary, Martin Head-Gordon
Page
of 44
Search research articles
Search
Showing results (21-30 of 438) with videos related to
Sort By:
Page
of 44
The Journal of Chemical Physics
|
July 1, 2019
Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory
Joonho Lee, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
January 10, 2020
Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach
Diptarka Hait, Martin Head-Gordon
The Journal of Chemical Physics
|
January 7, 2014
Regularized orbital-optimized second-order perturbation theory
David Stück, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
August 22, 2018
Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
Joonho Lee, Martin Head-Gordon
The Journal of Physical Chemistry. A
|
June 20, 2024
Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis
Hengyuan Shen, Martin Head-Gordon
Angewandte Chemie (International Ed. in English)
|
September 15, 2023
When Is a Bond Broken? The Polarizability Perspective
Diptarka Hait, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 5, 2023
Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry
Brad Ganoe, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
February 15, 2019
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C<sub>60</sub>, C<sub>36</sub>, and C<sub>20</sub> fullerenes
Joonho Lee, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
November 30, 2021
Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspective
Alexander Zech, Martin Head-Gordon
The Journal of Chemical Physics
|
September 8, 2022
Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis
Abdulrahman Aldossary, Martin Head-Gordon
Page
of 44