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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.The Journal of Chemical Physics|February 24, 2019
Mutually polarizable QM/MM model with in situ optimized localized basis functionsJacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon, et al.The Journal of Physical Chemistry Letters|January 21, 2025
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion InteractionsJoseph P Heindel, Lukas Kim, Martin Head-Gordon, et al.Journal of the American Chemical Society|March 12, 2004
Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4Yousung Jung, Thomas Heine, Paul V R Schleyer, et al.The Journal of Chemical Physics|June 24, 2017
Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scatteringAlec F White, Evgeny Epifanovsky, C William McCurdy, et al.Physical Chemistry Chemical Physics : PCCP|September 8, 2020
Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic moleculesTamar Stein, Partha P Bera, Timothy J Lee, et al.The Journal of Physical Chemistry. A|December 8, 2005
Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean fieldGregory J O Beran, Brian Austin, Alex Sodt, et al.Journal of Chemical Theory and Computation|November 25, 2015
Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and ApplicationsAndrew Behn, Paul M Zimmerman, Alexis T Bell, et al.Pageof 737