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The 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-GordonThe Journal of Chemical Physics|October 15, 2018
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur clusterDavid W Small, 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|April 28, 2023
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3Jonathan Wong, Brad Ganoe, Xiao Liu, et al.The 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-GordonPageof 735