Professor Frederick R Manby

B.Sc., D.Phil.(York)

  • BS8 1TS

19952019

Research output per year

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Research Output

2019

Analytical gradients for projection-based wavefunction-in-DFT embedding

Lee, S., Ding, F., Manby, F. & Miller, T., 9 Aug 2019, In : Journal of Chemical Physics. 151, 15 p., 064112 (2019).

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
2 Citations (Scopus)
114 Downloads (Pure)

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 (Academic Journal)

Open Access
File
13 Citations (Scopus)
104 Downloads (Pure)

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 (Academic Journal)

Open Access
File
17 Citations (Scopus)
31 Downloads (Pure)

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 (Academic Journal)

Open Access
File
8 Citations (Scopus)
77 Downloads (Pure)

Structure and Efficiency in Bacterial Photosynthetic Light Harvesting

Bourne Worster, S., Stross, C., Vaughan, F. M. W. C., Linden, N. & Manby, F. R., 5 Dec 2019, In : Journal of Physical Chemistry Letters. 10, p. 7383-7390 8 p., 23.

Research output: Contribution to journalArticle (Academic Journal)

2 Citations (Scopus)
2018
Open Access
File
12 Citations (Scopus)
219 Downloads (Pure)

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 (Academic Journal)

Open Access
File
3 Citations (Scopus)
178 Downloads (Pure)

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 (Academic Journal)

Open Access
File
1 Citation (Scopus)
87 Downloads (Pure)
2017

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 (Academic Journal)

Open Access
File
5 Citations (Scopus)
310 Downloads (Pure)

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

Sisto, A., Van der Kamp, M., Stross, C., O'Connor, M., McIntosh-Smith, S., Johnson, G. T., Hohenstein, E. G., Manby, F., Glowacki, D. & Martinez, T., 21 Jun 2017, In : Physical Chemistry Chemical Physics. 19, 23, p. 14924-14936 13 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
23 Citations (Scopus)
216 Downloads (Pure)

Correcting density-driven errors in projection-based embedding

Pennifold, R. C. R., Bennie, S. J., Miller, T. F. & Manby, F. R., 28 Feb 2017, In : Journal of Chemical Physics. 146, 8, 7 p., 084113.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
6 Citations (Scopus)
211 Downloads (Pure)

Density-Based Errors in Mixed-Basis Mean-Field Electronic Structure, with Implications for Embedding and QM/MM Methods

Lee, S. J. R., Miyamoto, K., Ding, F., Manby, F. R. & Miller III, T. F., 1 Sep 2017, In : Chemical Physics Letters. 213, 1-3, p. 153-158 8 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
2 Citations (Scopus)
196 Downloads (Pure)

Embedded mean-field theory with block-orthogonalized partitioning

Ding, F., Manby, F. R. & Miller, T. F., 11 Apr 2017, In : Journal of Chemical Theory and Computation. 13, 4, p. 1605-1615 11 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
15 Citations (Scopus)
224 Downloads (Pure)

How Markovian is exciton dynamics in purple bacteria?

Vaughan, F., Linden, N. & Manby, F., 27 Mar 2017, In : Journal of Chemical Physics. 146, 12, 13 p., 124113.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
4 Citations (Scopus)
239 Downloads (Pure)

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 (Academic Journal)

Open Access
File
10 Citations (Scopus)
216 Downloads (Pure)

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 (Academic Journal)

Open Access
File
12 Citations (Scopus)
222 Downloads (Pure)
2016

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

Bennie, S., Van der Kamp, M., Pennifold, R., Stella, M., Manby, F. & Mulholland, A., 14 Jun 2016, In : Journal of Chemical Theory and Computation. 12, 6, p. 2689-2697 9 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
34 Citations (Scopus)
359 Downloads (Pure)

Fock-matrix corrections in density functional theory and use in embedded mean-field theory

Miyamoto, K., Miller, T. F. & Manby, F. R., 17 Oct 2016, In : Journal of Chemical Theory and Computation. 12, 12, p. 5811-5822 12 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
12 Citations (Scopus)
237 Downloads (Pure)

How Static Disorder Mimics Decoherence in Anisotropy Pump-Probe Experiments on Purple-Bacteria Light Harvesting Complexes

Stross, C., Van der Kamp, M., Oliver, T. A. A., Harvey, J., Linden, N. & Manby, F., 10 Nov 2016, In : Journal of Physical Chemistry B. 120, 44, p. 11449-11463 15 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
6 Citations (Scopus)
166 Downloads (Pure)

Quantum mechanics of Drude oscillators with full Coulomb interaction

Sadhukhan, M. & Manby, F. R., 2 Sep 2016, In : Physical Review B. 94, 11, 5 p., 115106.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
5 Citations (Scopus)
321 Downloads (Pure)
2015

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

Bennie, S. J., Stella, M., Miller, T. F. & Manby, F. R., 14 Jul 2015, In : Journal of Chemical Physics. 143, 2, 024105.

Research output: Contribution to journalArticle (Academic Journal)

39 Citations (Scopus)
47 Downloads (Pure)

Accurate thermochemistry from explicitly correlated distinguishable cluster approximation

Kats, D., Kreplin, D., Werner, H. J. & Manby, F. R., 14 Feb 2015, In : Journal of Chemical Physics. 142, 6, 064111.

Research output: Contribution to journalArticle (Academic Journal)

24 Citations (Scopus)
15 Downloads (Pure)

Computational study of adsorption of cobalt on benzene and coronene

Stella, M., Bennie, S. J. & Manby, F. R., 10 Mar 2015, In : Molecular Physics. 113, 13, p. 1858-1864 7 p.

Research output: Contribution to journalArticle (Academic Journal)

10 Citations (Scopus)
41 Downloads (Pure)

Embedded mean-field theory

Fornace, M. E., Lee, J., Miyamoto, K., Manby, F. R. & Miller, T. F., 9 Jan 2015, In : Journal of Chemical Theory and Computation. 11, 2, p. 568-580 13 p.

Research output: Contribution to journalArticle (Academic Journal)

47 Citations (Scopus)
31 Downloads (Pure)

Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations

Gillan, M. J., Alfè, D. & Manby, F. R., 14 Sep 2015, In : Journal of Chemical Physics. 143, 10, 102812.

Research output: Contribution to journalArticle (Academic Journal)

11 Citations (Scopus)
13 Downloads (Pure)

Erratum: Correction to Embedded Mean-Field Theory

Fornace, M. E., Lee, J., Miyamoto, K., Manby, F. R. & Miller, T. F., 11 Aug 2015, In : Journal of Chemical Theory and Computation. 11, 8, p. 3968 1 p.

Research output: Contribution to journalComment/debate (Academic Journal)

4 Citations (Scopus)

Preface: Special topic section on advanced electronic structure methods for solids and surfaces

Michaelides, A., Martinez, T. J., Alavi, A., Kresse, G. & Manby, F. R., 14 Sep 2015, In : Journal of Chemical Physics. 143, 10, 102601.

Research output: Contribution to journalEditorial (Academic Journal)

10 Citations (Scopus)

What is the price of open-source software?

Krylov, A. I., Herbert, J. M., Furche, F., Head-Gordon, M., Knowles, P. J., Lindh, R., Manby, F. R., Pulay, P., Skylaris, C. K. & Werner, H. J., 16 Jul 2015, In : Journal of Physical Chemistry Letters. 6, 14, p. 2751-2754 4 p.

Research output: Contribution to journalArticle (Academic Journal)

6 Citations (Scopus)
2014

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

Goodpaster, J. D., Barnes, T. A., Manby, F. R. & Miller, T. F., 14 May 2014, In : Journal of Chemical Physics. 140, 18, 9 p., 18A507.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
79 Citations (Scopus)
258 Downloads (Pure)

Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase

Lawan, N., Ranaghan, K. E., Manby, F. R. & Mulholland, A. J., 21 Jul 2014, In : Chemical Physics Letters. 608, p. 380-385 6 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
File
16 Citations (Scopus)
249 Downloads (Pure)

Density fitting for three-electron integrals in explicitly correlated electronic structure theory

Womack, J. C. & Manby, F. R., 28 Jan 2014, In : Journal of Chemical Physics. 140, 4, 12 p., 044118.

Research output: Contribution to journalArticle (Academic Journal)

9 Citations (Scopus)
14 Downloads (Pure)
2013

Accurate basis set truncation for wavefunction embedding

Barnes, T. A., Goodpaster, J. D., Manby, F. R. & Miller, T. F., 14 Jul 2013, In : Journal of Chemical Physics. 139, 2, 11 p., 024103.

Research output: Contribution to journalArticle (Academic Journal)

49 Citations (Scopus)

Communication: The distinguishable cluster approximation

Kats, D. & Manby, F. R., 14 Jul 2013, In : Journal of Chemical Physics. 139, 2, 4 p., 021102.

Research output: Contribution to journalArticle (Academic Journal)

56 Citations (Scopus)

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

Gillan, M. J., Alfe, D., Bygrave, P. J., Taylor, C. R. & Manby, F. R., 21 Sep 2013, In : Journal of Chemical Physics. 139, 11, 11 p., 114101.

Research output: Contribution to journalArticle (Academic Journal)

46 Citations (Scopus)

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

Bartok, A. P., Gillan, M. J., Manby, F. R. & Csanyi, G., 8 Aug 2013, In : Physical Review B: Condensed Matter and Materials Physics. 88, 5, 12 p., 054104.

Research output: Contribution to journalArticle (Academic Journal)

100 Citations (Scopus)

Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris-Foulkes method

Meier, P., Bellchambers, G., Klepp, J., Manby, F. R. & Rauhut, G., 2013, In : Physical Chemistry Chemical Physics. 15, 25, p. 10233-10240 8 p.

Research output: Contribution to journalArticle (Academic Journal)

8 Citations (Scopus)

Sparse tensor framework for implementation of general local correlation methods

Kats, D. & Manby, F. R., 14 Apr 2013, In : Journal of Chemical Physics. 138, 14, 9 p., 144101.

Research output: Contribution to journalArticle (Academic Journal)

34 Citations (Scopus)

The orbital-specific virtual local triples correction: OSV-L(T)

Schuetz, M., Yang, J., Chan, G. K-L., Manby, F. R. & Werner, H-J., 7 Feb 2013, In : Journal of Chemical Physics. 138, 5, 10 p., 054109.

Research output: Contribution to journalArticle (Academic Journal)

61 Citations (Scopus)
2012

A Simple, Exact Density-Functional-Theory Embedding Scheme

Manby, F. R., Stella, M., Goodpaster, J. D. & Miller, T. F., Aug 2012, In : Journal of Chemical Theory and Computation. 8, 8, p. 2564-2568 5 p.

Research output: Contribution to journalArticle (Academic Journal)

183 Citations (Scopus)

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

Gillan, M. J., Manby, F. R., Towler, M. D. & Alfe, D., 28 Jun 2012, In : Journal of Chemical Physics. 136, 24, 14 p., 244105.

Research output: Contribution to journalArticle (Academic Journal)

56 Citations (Scopus)

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

Goodpaster, J. D., Barnes, T. A., Manby, F. R. & Miller, T. F., 14 Dec 2012, In : Journal of Chemical Physics. 137, 22, 10 p., 224113.

Research output: Contribution to journalArticle (Academic Journal)

67 Citations (Scopus)

Improving density functional theory for crystal polymorph energetics

Taylor, C. R., Bygrave, P. J., Hart, J. N., Allan, N. L. & Manby, F. R., Feb 2012, In : Physical Chemistry Chemical Physics. 14, 21, p. 7739-7743 5 p.

Research output: Contribution to journalArticle (Academic Journal)

23 Citations (Scopus)

Molpro: a general-purpose quantum chemistry program package

Werner, H-J., Knowles, P. J., Knizia, G., Manby, F. R. & Schuetz, M., 2012, In : Wiley Interdisciplinary Reviews: Computational Molecular Science. 2, 2, p. 242-253 12 p.

Research output: Contribution to journalReview article (Academic Journal)

1728 Citations (Scopus)

Optimization of orbital-specific virtuals in local Moller-Plesset perturbation theory

Kurashige, Y., Yang, J., Chan, G. K. -L. & Manby, F. R., 28 Mar 2012, In : Journal of Chemical Physics. 136, 12, 7 p., 124106.

Research output: Contribution to journalArticle (Academic Journal)

37 Citations (Scopus)

The embedded many-body expansion for energetics of molecular crystals

Bygrave, P. J., Allan, N. L. & Manby, F. R., 28 Oct 2012, In : Journal of Chemical Physics. 137, 16, 9 p., 164102.

Research output: Contribution to journalArticle (Academic Journal)

69 Citations (Scopus)

The orbital-specific-virtual local coupled cluster singles and doubles method

Yang, J., Chan, G. K-L., Manby, F. R., Schuetz, M. & Werner, H-J., 14 Apr 2012, In : Journal of Chemical Physics. 136, 14, 16 p., 144105.

Research output: Contribution to journalArticle (Academic Journal)

121 Citations (Scopus)
2011

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

Claeyssens, F., Ranaghan, K. E., Lawan, N., Macrae, S. J., Manby, F. R., Harvey, J. N. & Mulholland, A. J., 2011, In : Organic and Biomolecular Chemistry. 9, 5, p. 1578-1590 13 p.

Research output: Contribution to journalArticle (Academic Journal)

46 Citations (Scopus)

An approximate density-functional method using the Harris-Foulkes functional

Bellchambers, G. D. & Manby, F. R., 28 Aug 2011, In : Journal of Chemical Physics. 135, 8, 6 p., 084105.

Research output: Contribution to journalArticle (Academic Journal)

7 Citations (Scopus)

Comment on "A Stationary-Wave Model of Enzyme Catalysis" By Carlo Canepa

Lonsdale, R., Harvey, J. N., Manby, F. R. & Mulholland, A. J., 30 Jan 2011, In : Journal of Computational Chemistry. 32, 2, p. 368-369 2 p.

Research output: Contribution to journalEditorial (Academic Journal)

6 Citations (Scopus)

Explicitly correlated coupled cluster methods with pair-specific geminals

Werner, H-J., Knizia, G. & Manby, F. R., 2011, In : Molecular Physics. 109, 3, p. 407-417 11 p.

Research output: Contribution to journalArticle (Academic Journal)

129 Citations (Scopus)