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The Journal of Chemical Physics|April 12, 2013
Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: theory and applications to intermolecular interactions involving radicalsPaul R Horn, Eric Jon Sundstrom, Thomas A Baker, et al.
Physical Chemistry Chemical Physics : PCCP|September 19, 2014
Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated moleculesNicholas J Mayhall, Paul R Horn, Eric J Sundstrom, et al.
Physical Chemistry Chemical Physics : PCCP|December 23, 2020
A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energiesSrimukh Prasad Veccham, Joonho Lee, Yuezhi Mao, et al.
Physical Chemistry Chemical Physics : PCCP|June 9, 2020
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitalsYuezhi Mao, Daniel S Levine, Matthias Loipersberger, et al.
The Journal of Chemical Physics|August 1, 2016
Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementationYuezhi Mao, Paul R Horn, Narbe Mardirossian, et al.
Journal of the American Chemical Society|August 9, 2013
Dissociative photoionization of glycerol and its dimer occurs predominantly via a ternary hydrogen-bridged ion-molecule complexFranziska Bell, Qiao N Ruan, Amir Golan, et al.
Annual Review of Physical Chemistry|February 27, 2021
From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition AnalysisYuezhi Mao, Matthias Loipersberger, Paul R Horn, et al.
The Journal of Chemical Physics|September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageEvgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.
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