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Journal of Chemical Theory and Computation|November 18, 2022
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative AssessmentHengyuan Shen, Zhenling Wang, Martin Head-GordonJournal of Chemical Theory and Computation|August 16, 2023
Even Faster Exact Exchange for Solids via Tensor HypercontractionAdam Rettig, Joonho Lee, Martin Head-GordonJournal of Chemical Theory and Computation|December 4, 2019
Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation TheoryJoonho Lee, Lin Lin, Martin Head-GordonJournal of the American Chemical Society|August 12, 2010
Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited statesFranziska Bell, David Casanova, Martin Head-GordonPhysical Review Letters|December 31, 2008
Locating multiple self-consistent field solutions: an approach inspired by metadynamicsAlex J W Thom, Martin Head-GordonThe Journal of Chemical Physics|October 27, 2016
Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples modelsSusi Lehtola, John Parkhill, Martin Head-GordonThe Journal of Chemical Physics|February 15, 2023
Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller-Plesset theoryZhenling Wang, Abdulrahman Aldossary, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|April 6, 2011
Characterization of electronically excited states in anionic acetonitrile clustersJulian Azar, Westin Kurlancheek, Martin Head-GordonChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 21, 2019
Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand ComplexesTim Stauch, Romit Chakraborty, Martin Head-GordonThe Journal of Chemical Physics|February 17, 2018
Energy decomposition analysis for exciplexes using absolutely localized molecular orbitalsQinghui Ge, Yuezhi Mao, Martin Head-GordonPageof 44