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The Journal of Chemical Physics|June 1, 2015
Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactionsRichard Julian Azar, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|November 8, 2008
Long-range corrected hybrid density functionals with damped atom-atom dispersion correctionsJeng-Da Chai, Martin Head-GordonThe Journal of Chemical Physics|August 3, 2014
Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlationNicholas J Mayhall, Martin Head-GordonThe Journal of Chemical Physics|October 10, 2014
Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip requiredNicholas J Mayhall, Martin Head-GordonNature Communications|September 30, 2020
Clarifying the quantum mechanical origin of the covalent chemical bondDaniel S Levine, Martin Head-GordonJournal 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-GordonPageof 45