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Frederick R Manby

Showing results (61-70 of 76) with videos related to

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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.
Journal of the Royal Society, Interface|September 11, 2008
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bondsKittusamy Senthilkumar, Jon I Mujika, Kara E Ranaghan, et al.
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.
Pageof 8

Showing results (61-70 of 76) with videos related to

Sort By:
Pageof 8
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.
Journal of the Royal Society, Interface|September 11, 2008
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bondsKittusamy Senthilkumar, Jon I Mujika, Kara E Ranaghan, et al.
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.
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