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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 ISSN 0001-4842.
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 ISSN 1420-3049.
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 ISSN 1420-3049.
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 ISSN 1089-5639.
Richings, Gareth W. 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 ISSN 0021-9606.
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 ISSN 0301-7249.
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 ISSN 1549-9618.
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 ISSN 0021-9606.
2018
Rodrigues, NatΓ©rcia 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 ISSN 0301-0104.
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 ISSN 1948-7185.
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 ISSN 0021-9606.
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 ISSN 0009-2614.
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 ISSN 0009-2614.
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 ISSN 1549-9618.
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 Wed Apr 24 03:19:40 2024 BST.