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2023
Fowles, Daniel J. and Palmer, David S. (2023) Solvation entropy, enthalpy and free energy prediction using a multi-task deep learning functional in 1D-RISM. Physical Chemistry Chemical Physics, 25 (9). pp. 6944-6954. ISSN 1463-9084
Fowles, Daniel J. and McHardy, Rose G. and Ahmad, Abdullah and Palmer, David S. (2023) Accurately predicting solvation free energy in aqueous and organic solvents beyond 298 K by combining deep learning and the 1D reference interaction site model. Digital Discovery, 2 (1). pp. 177-188. ISSN 2635-098X
2021
Fowles, Daniel J. and Palmer, David S. and Guo, Rui and Price, Sarah L. and Mitchell, John B. O. (2021) Towards physics-based solubility computation for pharmaceuticals to rival informatics. Journal of Chemical Theory and Computation, 17 (6). pp. 3700-3709. ISSN 1549-9618