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The Journal of Chemical Physics|February 5, 2009
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examplesDavid Casanova, Lyudmila V Slipchenko, Anna I Krylov, et al.Physical Chemistry Chemical Physics : PCCP|April 7, 2020
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited statesKatherine J Oosterbaan, Alec F White, Diptarka Hait, et al.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.The Journal of Chemical Physics|June 1, 2022
Computing x-ray absorption spectra from linear-response particles atop optimized holesDiptarka Hait, Katherine J Oosterbaan, Kevin Carter-Fenk, 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.Pageof 737