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Journal of the American Chemical Society|November 17, 2011
Mechanism for singlet fission in pentacene and tetracene: from single exciton to two tripletsPaul M Zimmerman, Franziska Bell, David Casanova, et al.The Journal of Chemical Physics|November 13, 2004
An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitalsJoseph E Subotnik, Yihan Shao, Wanzhen Liang, et al.Journal of Chemical Theory and Computation|October 7, 2016
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure CalculationsYuezhi Mao, Omar Demerdash, Martin Head-Gordon, et al.The Journal of Chemical Physics|March 25, 2006
Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlationsGregory J O Beran, Martin Head-Gordon, Steven R GwaltneyThe 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|August 12, 2021
Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference OrbitalsMatthias Loipersberger, Luke W Bertels, Joonho Lee, et al.Pageof 45