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The Journal of Chemical Physics|February 24, 2020
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large moleculesDavid A Kreplin, Peter J Knowles, Hans-Joachim WernerThe Journal of Chemical Physics|May 24, 2019
Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergenceDavid A Kreplin, Peter J Knowles, Hans-Joachim WernerThe Journal of Physical Chemistry. B|September 21, 2017
Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine DehydrogenaseKara E Ranaghan, William G Morris, Laura Masgrau, et al.The Journal of Chemical Physics|August 3, 2017
One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithmsSo Hirata, Alexander E Doran, Peter J Knowles, et al.Journal of Chemical Theory and Computation|November 5, 2025
Band Structure from the Reduced Density-Matrix Functional Theory: Application to Si and DiamondMarinela Irimia, Yu Wang, Yifan Fei, et al.RSC Advances|June 26, 2025
Is there a trend in inductive effect for different alkyl groups?Mark C Elliott, Colan E Hughes, Peter J Knowles, et al.Organic & Biomolecular Chemistry|November 15, 2024
Alkyl groups in organic molecules are NOT inductively electron-releasingMark C Elliott, Colan E Hughes, Peter J Knowles, et al.The Journal of Chemical Physics|December 2, 2021
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracyAnders S Christensen, Sai Krishna Sirumalla, Zhuoran Qiao, et al.Journal of Computational Chemistry|February 13, 2024
A density-fitting implementation of the density-based basis-set correction methodAndreas Heßelmann, Emmanuel Giner, Peter Reinhardt, et al.The Journal of Physical Chemistry Letters|November 4, 2016
Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton CalculationsAdrian N Beyer, Jeremy O Richardson, Peter J Knowles, et al.Pageof 12