Dr Simon Bennie
MSci(Manch.), Ph.D
Current positions
Senior Research Associate
School of Chemistry
Contact
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Positions
University of Bristol positions
Senior Research Associate
School of Chemistry
Projects and supervisions
Research projects
Commercialising molecular VR for materials and bimolecular design
Principal Investigator
Managing organisational unit
School of ChemistryDates
01/04/2020 to 31/03/2021
Publications
Selected publications
31/07/2019Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
Journal of Chemical Education
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding
Journal of Chemical Physics
Training Neural Nets to Learn Reactive Potential Energy Surfaces using Interactive Quantum Chemistry in Virtual Reality
Journal of Physical Chemistry A
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies
Journal of Physical Chemistry Letters
A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase
Journal of Chemical Theory and Computation
Recent publications
08/07/2020Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach
Journal of Computational Chemistry
Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
Journal of Chemical Education
Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine
Physical Chemistry Chemical Physics
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding
Journal of Chemical Physics
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution
Journal of Chemical Information and Modeling
Related people
Professor Fred Manby
Professor of Theoretical Chemistry
School of Chemistry
Professor Adrian Mulholland
Professor
School of Chemistry
Dr David Glowacki
Royal Society Senior Research Fellow
School of Chemistry
Dr Marc Van der Kamp
Senior Lecturer
School of Biochemistry
Miss Helen Deeks
Research Associate
School of Chemistry
