
The Library
Browse by Warwick Author
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Number of items: 21.
2022
Richings, Gareth W. and Habershon, Scott (2022) Predicting molecular photochemistry using machine-learning-enhanced quantum dynamics simulations. Accounts of Chemical Research, 55 (2). pp. 209-220. doi:10.1021/acs.accounts.1c00665
2021
Dalton, Jack, Richings, Gareth W., Woolley, Jack Matthew, Abiola, Temitope T., Habershon, Scott and Stavros, Vasilios G. (2021) Experimental and computational analysis of para-hydroxy methylcinnamate following photoexcitation. Molecules, 26 (24). e7621. doi:10.3390/molecules26247621
Richings, Gareth W. and Habershon, Scott (2021) Analyzing grid-based direct quantum molecular dynamics using non-linear dimensionality reduction. Molecules, 26 (24). e7418. doi:10.3390/molecules26247418
2020
Richings, Gareth W. and Habershon, Scott (2020) Direct grid-based nonadiabatic dynamics on machine-learned potential energy surfaces : application to spin-forbidden processes. Journal of Physical Chemistry A, 124 (44). pp. 9299-9313. doi:10.1021/acs.jpca.0c06125
Richings, Gareth and Habershon, Scott (2020) Data for Direct grid-based nonadiabatic dynamics on machine-learned potential energy surfaces : application to spin-forbidden processes. [Dataset]
Richings, Gareth and Habershon, Scott (2020) A new diabatization scheme for direct quantum dynamics : procrustes diabatization. Journal of Chemical Physics, 152 (15). 154108. doi:10.1063/5.0003254
Richings, Gareth and Habershon, Scott (2020) Data for A new diabatization scheme for direct quantum dynamics : Procrustes diabatization. [Dataset]
2019
Richings, Gareth, Robertson, Christopher and Habershon, Scott (2019) Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action? Faraday Discussions, 216 . pp. 476-493. doi:10.1039/C8FD00228B
Richings, Gareth, Robertson, Christopher and Habershon, Scott (2019) Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation. Journal of Chemical Theory and Computation, 15 (2). pp. 857-870. doi:10.1021/acs.jctc.8b00819
Polyak, Iakov, Richings, Gareth W., Habershon, Scott and Knowles, Peter J. (2019) Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. The Journal of Chemical Physics, 150 (4). 041101. doi:10.1063/1.5086358
2018
Rodrigues, Natércia das Neves, Cole-Filipiak, Neil C., Turner, Matthew A. P., Krokidi, Konstantina, Thornton, Georgia L., Richings, Gareth, Hine, Nicholas and Stavros, Vasilios G. (2018) Substituent position effects on sunscreen photodynamics : a closer look at methyl anthranilate. Chemical Physics , 515 . pp. 596-602. doi:10.1016/j.chemphys.2018.08.001
Habershon, Scott, Richings, Gareth and Robertson, Christopher (2018) Data for Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation. [Dataset]
Woolley, Jack Matthew, Staniforth, Michael, Horbury, Michael D., Richings, Gareth, Wills, Martin and Stavros, Vasilios G. (2018) Unravelling the photoprotection properties of mycosporine amino acid motifs. The Journal of Physical Chemistry Letters, 9 (11). pp. 3043-3048. doi:10.1021/acs.jpclett.8b00921
Das Neves Rodrigues, Natercia, Cole-Filipiak, Neil C., Turner, Matthew A. P., Krokidi, Konstantina, Thornton, Georgia L., Richings, Gareth, Hine, Nicholas and Stavros, Vasilios G. (2018) Data for Substituent position effects on sunscreen photodynamics : a closer look at methyl anthranilate. [Dataset]
Richings, Gareth and Habershon, Scott (2018) MCTDH on-the-fly : efficient grid-based quantum dynamics without pre-computed potential energy surfaces. Journal of Chemical Physics, 148 (13). 134116. doi:10.1063/1.5024869
Habershon, Scott and Richtings, Gareth (2018) Data for MCTDH on-the-fly: efficient grid-based quantum dynamics without pre-computed potential energy surfaces. [Dataset] (Unpublished)
2017
Habershon, Scott and Richings, Gareth (2017) Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. Chemical Physics Letters, 683 . pp. 228-233. doi:10.1016/j.cplett.2017.01.063
Richings, Gareth W. and Worth, Graham A. (2017) Multi-state non-adiabatic direct-dynamics on propagated diabatic potential energy surfaces. Chemical Physics Letters, 683 . pp. 606-612. doi:10.1016/j.cplett.2017.03.032
Habershon, Scott and Richings, Gareth (2017) Data for Direct quantum dynamics using grid-based wavefunction propagation and machine-learned potential energy surfaces. [Dataset] (Submitted)
Richings, Gareth and Habershon, Scott (2017) Direct quantum dynamics using grid-based wavefunction propagation and machine-learned potential energy surfaces. Journal of Chemical Theory and Computation, 13 (9). pp. 4017-4024. doi:10.1021/acs.jctc.7b00507
Habershon, Scott and Richings, Gareth (2017) Data for Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. [Dataset]
This list was generated on Thu May 19 16:34:43 2022 BST.