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The Journal of Chemical Physics|January 22, 2008
Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methodsKeith V Lawler, Gregory J O Beran, Martin Head-GordonJournal of Chemical Theory and Computation|January 25, 2017
A General Sparse Tensor Framework for Electronic Structure TheorySamuel Manzer, Evgeny Epifanovsky, Anna I Krylov, et al.Physical Chemistry Chemical Physics : PCCP|December 22, 2009
LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalystAlex J W Thom, Eric J Sundstrom, Martin Head-GordonJournal of Chemical Theory and Computation|November 9, 2020
Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory OrbitalsAdam Rettig, Diptarka Hait, Luke W Bertels, et al.Journal of Chemical Theory and Computation|April 5, 2018
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular ComplexesYuezhi Mao, Qinghui Ge, Paul R Horn, et al.Journal of Chemical Theory and Computation|September 15, 2025
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical ValenceHengyuan Shen, Nicola Bogo, Christopher J Stein, et al.Angewandte Chemie (International Ed. in English)|June 27, 2019
Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II AldolasesJason Fang, Diptarka Hait, Martin Head-Gordon, et al.Proceedings of the National Academy of Sciences of the United States of America|April 23, 2005
Auxiliary basis expansions for large-scale electronic structure calculationsYousung Jung, Alex Sodt, Peter M W Gill, et al.The Journal of Chemical Physics|November 20, 2004
Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure methodYousung Jung, Rohini C Lochan, Anthony D Dutoi, et al.The Journal of Physical Chemistry. A|February 21, 2020
Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary EnvironmentsJosie Hendrix, Partha P Bera, Timothy J Lee, et al.Pageof 737