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Physical Chemistry Chemical Physics : PCCP|March 9, 2012
Improving density functional theory for crystal polymorph energeticsChristopher R Taylor, Peter J Bygrave, Judy N Hart, et al.The Journal of Physical Chemistry Letters|November 13, 2019
Structure and Efficiency in Bacterial Photosynthetic Light HarvestingSusannah Bourne Worster, Clement Stross, Felix M W C Vaughan, et al.Proceedings of the National Academy of Sciences of the United States of America|July 28, 2022
Informing geometric deep learning with electronic interactions to accelerate quantum chemistryZhuoran Qiao, Anders S Christensen, Matthew Welborn, et al.Faraday Discussions|October 11, 2016
Electron and nuclear dynamics following ionisation of modified bismethylene-adamantaneMorgane Vacher, Fabio E A Albertani, Andrew J Jenkins, et al.The Journal of Chemical Physics|April 20, 2005
Quantum control of molecular motion including electronic polarization effects with a two-stage toolkitGabriel G Balint-Kurti, Frederick R Manby, Qinghua Ren, et al.The Journal of Chemical Physics|January 18, 2006
Quantum control of molecular vibrational and rotational excitations in a homonuclear diatomic molecule: a full three-dimensional treatment with polarization forcesQinghua Ren, Gabriel G Balint-Kurti, Frederick R Manby, et al.The Journal of Physical Chemistry. B|August 10, 2010
Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthaseMarc W van der Kamp, Jolanta Zurek, Frederick R Manby, et al.Journal of Chemical Theory and Computation|February 5, 2025
Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman-Ohno FunctionAlexander Buccheri, Rui Li, J Emiliano Deustua, et al.The Journal of Chemical Physics|July 20, 2006
Design of infrared laser pulses for the deexcitation of highly excited homonuclear diatomic moleculesQinghua Ren, Gabriel G Balint-Kurti, Frederick R Manby, et al.The Journal of Chemical Physics|December 22, 2010
A linked electron pair functionalPeter J Knowles, Bridgette CooperPageof 12