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The Journal of Chemical Physics|November 2, 2023
Fantastical excited state optimized structures and where to find themJustin J Talbot, Juan E Arias-Martinez, Stephen J Cotton, et al.Chemical Science|October 13, 2023
Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core correctionsWan-Lu Li, Kaixuan Chen, Elliot Rossomme, et al.The Journal of Chemical Physics|October 24, 2024
A static quantum embedding scheme based on coupled cluster theoryAvijit Shee, Fabian M Faulstich, K Birgitta Whaley, 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.Angewandte Chemie (International Ed. in English)|March 9, 2022
Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene ComplexZeng Rong Wong, Tim K Schramm, Matthias Loipersberger, et al.The Journal of Physical Chemistry. A|March 12, 2011
A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theoryDaniel S Lambrecht, Kai Brandhorst, William H Miller, et al.Journal of Chemical Theory and Computation|September 4, 2025
Optimized Auxiliary Functions for Robust Mitigation of Finite-Size Errors in Periodic Hybrid Density Functional TheoryStephen Jon Quiton, Juan D F Pottecher, Xin Xing, et al.The Journal of Physical Chemistry. A|March 6, 2008
Semiempirical double-hybrid density functional with improved description of long-range correlationTobias Benighaus, Robert A DiStasio, Rohini C Lochan, et al.Journal of the American Chemical Society|February 21, 2024
Mechanistic Insights into the Origins of Selectivity in a Cu-Catalyzed C-H Amidation ReactionAlistair J Sterling, Nicodemo R Ciccia, Yifan Guo, et al.Journal of Computational Chemistry|January 16, 2007
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysisRobert A Distasio, Ryan P Steele, Young Min Rhee, et al.Pageof 44