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The Journal of Physical Chemistry. B|October 12, 2016
How Static Disorder Mimics Decoherence in Anisotropy Pump-Probe Experiments on Purple-Bacteria Light Harvesting ComplexesClement Stross, Marc W Van der Kamp, Thomas A A Oliver, et al.Organic & Biomolecular Chemistry|January 19, 2011
Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactionsFrederik Claeyssens, Kara E Ranaghan, Narin Lawan, et al.Royal Society Open Science|March 9, 2018
Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embeddingXinglong Zhang, Simon J Bennie, Marc W van der Kamp, et al.Journal of Chemical Theory and Computation|May 10, 2016
A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate SynthaseSimon J Bennie, Marc W van der Kamp, Robert C R Pennifold, et al.Science (New York, N.Y.)|April 27, 2019
Imaging covalent bond formation by H atom scattering from grapheneHongyan Jiang, Marvin Kammler, Feizhi Ding, et al.Journal of Chemical Information and Modeling|February 23, 2019
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and SolutionKara E Ranaghan, Darya Shchepanovska, Simon J Bennie, et al.Journal of Chemical Theory and Computation|May 23, 2020
Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin CatalysisLeanne D Chen, James J Lawniczak, Feizhi Ding, et al.The Journal of Physical Chemistry. A|May 19, 2025
Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in MolproAndreas Hansen, Peter J Knowles, Hans-Joachim WernerThe Journal of Chemical Physics|December 22, 2022
Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemesAndreas Hesselmann, Hans-Joachim Werner, Peter J KnowlesJournal of Chemical Theory and Computation|December 1, 2015
High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of PropeneRóbert Izsák, Milán Szőri, Peter J Knowles, et al.Pageof 12