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Journal of Computational Chemistry|April 21, 2007
Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsityYousung Jung, Yihan Shao, Martin Head-GordonDalton Transactions (Cambridge, England : 2003)|August 14, 2008
Effects of ligands and spin-polarization on the preferred conformation of distannynesWestin Kurlancheek, Yousung Jung, Martin Head-GordonJournal of Chemical Theory and Computation|January 11, 2020
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular PropertiesMatthias Loipersberger, Yuezhi Mao, Martin Head-GordonThe Journal of Physical Chemistry. A|August 30, 2021
Effective Two-Body InteractionsCameron Mackie, Alexander Zech, Martin Head-GordonJournal of Chemical Theory and Computation|November 3, 2023
Earth Mover's Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space DensitiesZhe Wang, Jiashu Liang, Martin Head-GordonJournal of Chemical Theory and Computation|May 28, 2016
Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory CalculationsSusi Lehtola, Martin Head-Gordon, Hannes JónssonChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 19, 2016
High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated CatecholsEhud Tsivion, Srimukh Prasad Veccham, Martin Head-GordonThe Journal of Chemical Physics|March 18, 2014
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complexJonathon Witte, Jeffrey B Neaton, Martin Head-GordonThe Journal of Chemical Physics|June 24, 2017
Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-CJonathon Witte, Jeffrey B Neaton, Martin Head-GordonPhysical Chemistry Chemical Physics : PCCP|October 25, 2007
Localized orbital theory and ammonia triboraneJoseph E Subotnik, Alex Sodt, Martin Head-GordonPageof 44