Reactive Scattering Dynamics at the Gas-Liquid Interface: Bridging the Gap between the Gas-Phase and Solution

Status	Finished
Effective start/end date	30/06/15 → 29/06/21
Links	http://gtr.rcuk.ac.uk/projects?ref=EP/M022129/1

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Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach
Douglas-Gallardo, O. A., Shepherd, I., Bennie, S. J., Ranaghan, K. E., Mulholland, A. J. & Vöhringer-Martinez, E., 8 Jul 2020, (E-pub ahead of print) In: Journal of Computational Chemistry. 41, 24
Research output: Contribution to journal › Article (Academic Journal) › peer-review
IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy
Gerrard, W., Bratholm, L. A., Packer, M. J., Mulholland, A. J., Glowacki, D. R. & Butts, C. P., 20 Nov 2020, In: Chemical Science. 11, 2, p. 508-515 8 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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43 Citations (Scopus)

133 Downloads (Pure)
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
O'Connor, M. B., Bennie, S. J., Deeks, H. M., Jamieson-Binnie, A., Jones, A. J., Shannon, R. J., Walters, R., Mitchell, T. J., Mulholland, A. J. & Glowacki, D. R., 14 Jun 2019, In: Journal of Chemical Physics. 150, 22, 23 p., 220901.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access
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55 Citations (Scopus)

260 Downloads (Pure)