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Journal of Chemical Theory and Computation|December 22, 2020
Modeling Molecules under Pressure with Gaussian PotentialsMaximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, et al.Physical Chemistry Chemical Physics : PCCP|December 5, 2014
Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragmentsPartha P Bera, Roberto Peverati, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|March 20, 2026
An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory CalculationsAnthony O Lara, Justin J Talbot, Zhe Wang, et al.Journal of Chemical Information and Modeling|June 19, 2026
Energetics of Noncovalent Interactions of Protein-Ligand Complexes for Drug DiscoveryYingze Wang, Dong Jun Shin, Martin Head-Gordon, et al.The Journal of Physical Chemistry. A|December 22, 2006
Dual-basis analytic gradients. 1. Self-consistent field theoryRyan P Steele, Yihan Shao, Robert A DiStasio, et al.Journal of Chemical Theory and Computation|November 19, 2015
Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham DispersionYuanhang Huang, Matthew Goldey, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|August 30, 2016
Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single BondsDaniel S Levine, Paul R Horn, Yuezhi Mao, et al.The Journal of Chemical Physics|December 3, 2016
Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure packageJames C Womack, Narbe Mardirossian, Martin Head-Gordon, et al.The Journal of Chemical Physics|December 16, 2011
Efficient exploration of reaction paths via a freezing string methodAndrew Behn, Paul M Zimmerman, Alexis T Bell, et al.Astrobiology|July 15, 2017
Mechanisms of the Formation of Adenine, Guanine, and Their Analogues in UV-Irradiated Mixed NH3:H2O Molecular Ices Containing PurinePartha P Bera, Tamar Stein, Martin Head-Gordon, et al.Pageof 44