Scalable electronic structure theory: the embedded electron-pair approximation

Manby, Frederick R (Principal Investigator)

School of Chemistry

6 Article (Academic Journal)

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2018
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, (E-pub ahead of print) In: Royal Society Open Science. 5, 9 p., 171390.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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21 Citations (Scopus)

294 Downloads (Pure)
2017
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 journal › Article (Academic Journal) › peer-review

Open Access
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15 Citations (Scopus)

298 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 Sept 2017, In: Chemical Physics Letters. 213, 1-3, p. 153-158 8 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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4 Citations (Scopus)

303 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 journal › Article (Academic Journal) › peer-review

Open Access
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59 Citations (Scopus)

481 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 journal › Article (Academic Journal) › peer-review
64 Citations (Scopus)

47 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 journal › Article (Academic Journal) › peer-review
12 Citations (Scopus)

41 Downloads (Pure)

Scalable electronic structure theory: the embedded electron-pair approximation

Research output

Search results

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

Correcting density-driven errors in projection-based embedding

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

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

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

Computational study of adsorption of cobalt on benzene and coronene