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The Journal of Chemical Physics|July 21, 2004
Extracting dominant pair correlations from many-body wave functionsGregory J O Beran, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|August 15, 2013
Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basisMatthew Goldey, Anthony Dutoi, Martin Head-GordonThe Journal of Chemical Physics|December 3, 2005
An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basisWanZhen Liang, Yi Zhao, Martin Head-GordonThe Journal of Physical Chemistry Letters|January 13, 2026
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin-Wigner Perturbation TheoryZhenling Wang, Yao Shen, Martin Head-GordonChemical Science|December 21, 2018
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysisYuezhi Mao, Martin Head-Gordon, Yihan ShaoThe Journal of Chemical Physics|March 10, 2019
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2Diptarka Hait, Adam Rettig, Martin Head-GordonJournal 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-GordonPageof 45