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Professor Fred Manby
Professor Fred Manby
B.Sc., D.Phil.(York)
Professor of Theoretical Chemistry
Area of research
Electronic structure theory
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
Research sections
Research areas and groups
Recent publications
- Lee, SJ, Welborn, M, Manby, FR & Miller, TF, 2019, Projection-Based Wavefunction-in-DFT Embedding. Accounts of Chemical Research, vol 52., pp. 1359-1368
- 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
- Lee, S, Ding, F, Manby, F & Miller, T, 2019, Analytical gradients for projection-based wavefunction-in-DFT embedding. Journal of Chemical Physics, vol 151.
- 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, vol 59., pp. 2063-2078
- 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.
- 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
- 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
- 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
- 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.
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