Non-Statistically, Selectivity and Phase Space Structure in Organic Reactions

Wiggins, Stephen R (Principal Investigator)

Status	Finished
Effective start/end date	1/01/13 → 1/01/16

13 Article (Academic Journal)

Empirical Classification of Trajectory Data: An Opportunity for the Use of Machine Learning in Molecular Dynamics
Carpenter, B. K., Ezra, G. S., Farantos, S. C., Kramer, Z. C. & Wiggins, S., 5 Apr 2018, In: Journal of Physical Chemistry B. 122, 13, p. 3230-3241 12 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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21 Citations (Scopus)

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

Open Access
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50 Citations (Scopus)

377 Downloads (Pure)
Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone
Mauguiere, F. A. L., Collins, P. R. C., Kramer, Z. C., Carpenter, B., Ezra, G., Farantos, S. & Wiggins, S. R., 7 Feb 2016, In: Journal of Chemical Physics. 144, 12 p., 054107.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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26 Citations (Scopus)

450 Downloads (Pure)