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Professor Frederick R ManbyB.Sc., D.Phil.(York)

Professor of Theoretical Chemistry

1 - 10 out of 118Page size: 10
  1. 2019
  2. Accepted/In press

    Analytical Gradients for Projection-Based Wavefunction-in-DFT Embedding

    Lee, S., Ding, F., Manby, F. & Miller, T., 2 Jul 2019, (Accepted/In press) In : Journal of Chemical Physics.

    Research output: Contribution to journalArticle

  3. Published

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

    Ranaghan, K. E., Shchepnovska, D., Bennie, S. J., Lawan, N., Macrae, S., Zurek, J., Manby, F. R. & Mulholland, A. J., 28 May 2019, In : Journal of Chemical Information and Modeling. 59, 5, p. 2063-2078 16 p.

    Research output: Contribution to journalArticle

  4. Published

    Imaging covalent bond formation by H atom scattering from graphene

    Jiang, H., Kammler, M., Ding, F., Dorenkamp, Y., Manby, F. R., Wodtke, A. M., Miller, T. F., Kandratsenka, A. & Bünermann, O., 26 Apr 2019, In : Science. 364, 6438, p. 379-382 14 p.

    Research output: Contribution to journalArticle

  5. E-pub ahead of print

    Projection-Based Wavefunction-in-DFT Embedding

    Lee, S. J. R., Welborn, M., Manby, F. R. & Miller, T. F., 10 Apr 2019, In : Accounts of Chemical Research. 52, 5, p. 1359-1368 10 p.

    Research output: Contribution to journalArticle

  6. 2018
  7. Published

    Wavefunction-like correlation model for use in hybrid density functionals

    Wiles, T. C. & Manby, F. R., 11 Sep 2018, In : Journal of Chemical Theory and Computation. 14, 9, p. 4590-4599 10 p.

    Research output: Contribution to journalArticle

  8. Published

    Particle–hole symmetry in many-body theories of electron correlation

    Kats, D., Usvyat, D. & Manby, F. R., 3 Jun 2018, In : Molecular Physics. 116, 11, p. 1496-1503 8 p.

    Research output: Contribution to journalArticle

  9. E-pub ahead of print

    Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding

    Zhang, X., Bennie, S., Van der Kamp, M., Glowacki, D., Manby, F. & Mulholland, A., 14 Feb 2018, In : Royal Society Open Science. 5, 9 p., 171390.

    Research output: Contribution to journalArticle

  10. 2017
  11. Published

    Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies

    Bennie, S. J., Curchod, B. F. E., Manby, F. R. & Glowacki, D. R., 16 Nov 2017, In : Journal of Physical Chemistry Letters. 8, 22, p. 5559-5565 7 p.

    Research output: Contribution to journalArticle

  12. Published

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

    Ranaghan, K., Mulholland, A., Harvey, J., Manby, F., Scrutton, N., Senthilkumar, K., Morris, W., Johannissen, L. & Masgrau, L., 20 Sep 2017, In : Journal of Physical Chemistry B. 121, 42, p. 9785–9798

    Research output: Contribution to journalArticle

  13. Published

    Linear-Response Time-Dependent Embedded Mean-Field Theory

    Ding, F., Tsuchiya, T., Manby, F. R. & Miller, T. F., 12 Sep 2017, In : Journal of Chemical Theory and Computation. 13, 9, p. 4216-4227 12 p.

    Research output: Contribution to journalArticle

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