Professor Fred Manby

Summary

Research in the Manby group is focused on the development of new methods in electronic structure theory and quantum chemistry. We are particularly interested in development of accurate wavefunction-based electronic structure theories, and extension of molecular quantum chemistry into the domain of condensed-phase challenges. Successful electronic structure methods are implemented in the Molpro quantum chemistry package, which is distributed to over 500 research institutions around the world.

Manby is a co-Director of the Oxford-Bristol-Southampton Centre for Doctoral Training in Theory and Modelling in Chemical Sciences. 

Keywords

• electronic structure theory
• quantum chemistry

Memberships

Organisations

School of Chemistry

Chemistry staff

• Chemistry academic staff

Research sections

• Physical and Theoretical Chemistry

Research areas and groups

• Centre for Computational Chemistry

Links

•   Theory and Modelling in Chemical Sciences CDT
• Research group webpages

Recent publications

• Jiang, H, Kammler, M, Ding, F, Dorenkamp, Y, Manby, FR, Wodtke, AM, Miller, TF, Kandratsenka, A & Bünermann, O, 2019, ‘Imaging covalent bond formation by H atom scattering from graphene’. Science, vol 364., pp. 379-382
• Ranaghan, KE, Shchepnovska, D, Bennie, SJ, Lawan, N, Macrae, S, Zurek, J, Manby, FR & Mulholland, AJ, 2019, ‘Projector-based embedding eliminates density functional dependence for QM/MM calculations of reactions in enzymes and solution’. Journal of Chemical Information and Modeling.
• Kats, D, Usvyat, D & Manby, FR, 2018, ‘Particle–hole symmetry in many-body theories of electron correlation’. Molecular Physics, vol 116., pp. 1496-1503
• Wiles, TC & Manby, FR, 2018, ‘Wavefunction-like correlation model for use in hybrid density functionals’. Journal of Chemical Theory and Computation, vol 14., pp. 4590-4599
• Zhang, X, Bennie, S, Kamp, MVd, Glowacki, D, Manby, F & Mulholland, A, 2018, ‘Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding’. Royal Society Open Science, vol 5.
• Ding, F, Manby, FR & Miller, TF, 2017, ‘Embedded mean-field theory with block-orthogonalized partitioning’. Journal of Chemical Theory and Computation, vol 13., pp. 1605-1615
• Ding, F, Tsuchiya, T, Manby, FR & Miller, TF, 2017, ‘Linear-Response Time-Dependent Embedded Mean-Field Theory’. Journal of Chemical Theory and Computation, vol 13., pp. 4216-4227
• Pennifold, RCR, Bennie, SJ, Miller, TF & Manby, FR, 2017, ‘Correcting density-driven errors in projection-based embedding’. Journal of Chemical Physics, vol 146.
• Bennie, SJ, Curchod, BF, Manby, FR & Glowacki, DR, 2017, ‘Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies’. Journal of Physical Chemistry Letters, vol 8., pp. 5559-5565
• Ranaghan, K, Mulholland, A, Harvey, J, Manby, F, Scrutton, N, Senthilkumar, K, Morris, W, Johannissen, L & Masgrau, L, 2017, ‘Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase’. Journal of Physical Chemistry B, vol 121., pp. 9785?9798
• Sisto, A, Kamp, MVd, Stross, C, O'Connor, M, McIntosh-Smith, S, Johnson, GT, Hohenstein, EG, Manby, F, Glowacki, D & Martinez, T, 2017, ‘Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model’. Physical Chemistry Chemical Physics, vol 19., pp. 14924-14936
• Vaughan, F, Linden, N & Manby, F, 2017, ‘How Markovian is exciton dynamics in purple bacteria?’. Journal of Chemical Physics, vol 146.

View complete publications list in the University of Bristol publications system