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Simon J Bennie

Showing results (1-10 of 12) with videos related to

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Journal of Chemical Theory and Computation|November 24, 2015
Electronic and Magnetic Properties of Kremer's tris-Hydroxo Bridged Chromium Dimer: A Challenge for DFTSimon J Bennie, David Collison, Joseph J W McDouall
The Journal of Chemical Physics|July 17, 2015
Accelerating wavefunction in density-functional-theory embedding by truncating the active basis setSimon J Bennie, Martina Stella, Thomas F Miller, et al.
The Journal of Physical Chemistry Letters|October 28, 2017
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation EnergiesSimon J Bennie, Basile F E Curchod, Frederick R Manby, et al.
The Journal of Chemical Physics|March 3, 2017
Correcting density-driven errors in projection-based embeddingRobert C R Pennifold, Simon J Bennie, Thomas F Miller, et al.
The Journal of Chemical Physics|October 23, 2020
Training atomic neural networks using fragment-based data generated in virtual realitySilvia Amabilino, Lars A Bratholm, Simon J Bennie, et al.
The Journal of Physical Chemistry. A|March 21, 2019
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual RealitySilvia Amabilino, Lars A Bratholm, Simon J Bennie, et al.
Journal of Computational Chemistry|July 9, 2020
Electronic structure benchmark calculations of CO<sub>2</sub> fixing elementary chemical steps in RuBisCO using the projector-based embedding approachOscar A Douglas-Gallardo, Ian Shepherd, Simon J Bennie, 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.
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 2

Showing results (1-10 of 12) with videos related to

Sort By:
Pageof 2
Journal of Chemical Theory and Computation|November 24, 2015
Electronic and Magnetic Properties of Kremer's tris-Hydroxo Bridged Chromium Dimer: A Challenge for DFTSimon J Bennie, David Collison, Joseph J W McDouall
The Journal of Chemical Physics|July 17, 2015
Accelerating wavefunction in density-functional-theory embedding by truncating the active basis setSimon J Bennie, Martina Stella, Thomas F Miller, et al.
The Journal of Physical Chemistry Letters|October 28, 2017
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation EnergiesSimon J Bennie, Basile F E Curchod, Frederick R Manby, et al.
The Journal of Chemical Physics|March 3, 2017
Correcting density-driven errors in projection-based embeddingRobert C R Pennifold, Simon J Bennie, Thomas F Miller, et al.
The Journal of Chemical Physics|October 23, 2020
Training atomic neural networks using fragment-based data generated in virtual realitySilvia Amabilino, Lars A Bratholm, Simon J Bennie, et al.
The Journal of Physical Chemistry. A|March 21, 2019
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual RealitySilvia Amabilino, Lars A Bratholm, Simon J Bennie, et al.
Journal of Computational Chemistry|July 9, 2020
Electronic structure benchmark calculations of CO<sub>2</sub> fixing elementary chemical steps in RuBisCO using the projector-based embedding approachOscar A Douglas-Gallardo, Ian Shepherd, Simon J Bennie, 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.
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 2