Embedded mean-field theory: chemical simulation in complex environments

Manby, Frederick R (Principal Investigator)

School of Chemistry

Status	Finished
Effective start/end date	1/02/15 → 31/05/18
Links	http://gtr.rcuk.ac.uk/projects?ref=EP/M013111/1

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5 Article (Academic Journal)

Analytical gradients for projection-based wavefunction-in-DFT embedding
Lee, S., Ding, F., Manby, F. & Miller, T., 9 Aug 2019, (E-pub ahead of print) In: Journal of Chemical Physics. 151, 15 p., 064112 (2019).
Research output: Contribution to journal › Article (Academic Journal) › peer-review

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24 Citations (Scopus)

419 Downloads (Pure)
Projection-Based Wavefunction-in-DFT Embedding
Lee, S. J. R., Welborn, M., Manby, F. R. & Miller, T. F., 21 May 2019, In: Accounts of Chemical Research. 52, 5, p. 1359-1368 10 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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112 Citations (Scopus)

538 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)

307 Downloads (Pure)