List of works by Frederick Manby

A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase.

scientific article

Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase

scientific article

Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions

scientific article published on 18 January 2011

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

scientific article published on December 2008

Comment on "A stationary-wave model of enzyme catalysis" by Carlo Canepa.

scientific article published in January 2011

Correcting density-driven errors in projection-based embedding

scientific article published in February 2017

Coupling electrons and vibrations in molecular quantum chemistry

scientific article published on 01 December 2020

Even-handed subsystem selection in projection-based embedding

scientific article published on 01 October 2018

High-accuracy computation of reaction barriers in enzymes.

scientific article published in October 2006

How Markovian is exciton dynamics in purple bacteria?

scientific article published in March 2017

Imaging covalent bond formation by H atom scattering from graphene.

scientific article

Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing

scientific article published on 01 September 2020

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization

scientific article

Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding.

scientific article published on 14 February 2018

Projection-Based Wavefunction-in-DFT Embedding

scientific article published on 10 April 2019

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution

scientific article published on 11 March 2019

Structure and Efficiency in Bacterial Photosynthetic Light Harvesting

scientific article published on 19 November 2019

Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase

scientific article published on September 2010

The Molpro quantum chemistry package

scientific article published on 01 April 2020

Wavefunction-like Correlation Model for Use in Hybrid Density Functionals

scientific article published on 30 August 2018

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