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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 theoryJoonho Lee, Martin Head-GordonThe Journal of Chemical Physics|January 7, 2014
Regularized orbital-optimized second-order perturbation theoryDavid Stück, Martin Head-GordonJournal 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 RegularizersJoonho Lee, Martin Head-GordonThe Journal of Physical Chemistry. A|June 20, 2024
Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition AnalysisHengyuan Shen, Martin Head-GordonJournal of Chemical Theory and Computation|December 5, 2023
Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum ChemistryBrad Ganoe, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|February 15, 2019
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenesJoonho Lee, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|November 30, 2021
Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspectiveAlexander Zech, Martin Head-GordonThe Journal of Chemical Physics|September 8, 2022
Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basisAbdulrahman Aldossary, Martin Head-GordonJournal 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 ExcitationsQinghui Ge, Martin Head-GordonThe 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 equationsWanZhen Liang, Martin Head-GordonPageof 44