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Journal of Chemical Theory and Computation|July 1, 2020
Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 FunctionalsSrimukh Prasad Veccham, Martin Head-GordonThe Journal of Chemical Physics|February 4, 2025
Repartitioning the Hamiltonian in many-body second-order Brillouin-Wigner perturbation theory: Uncovering new size-consistent modelsLinus Bjarne Dittmer, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|October 24, 2022
On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectraKevin Carter-Fenk, Martin Head-GordonJournal of Chemical Theory and Computation|July 9, 2019
Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom TrimersJérôme F Gonthier, Martin Head-GordonThe Journal of Chemical Physics|October 2, 2009
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interactionAlex J W Thom, Martin Head-GordonThe 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 ShaoPageof 44