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]