| Machine learning activation energies of chemical reactions T Lewis‐Atwell, PA Townsend, MN Grayson Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (4), e1593, 2022 | 64 | 2022 |
| Comparisons of different force fields in conformational analysis and searching of organic molecules: A review T Lewis-Atwell, PA Townsend, MN Grayson Tetrahedron 79, 131865, 2021 | 62 | 2021 |
| The message on the bottle: Rethinking plastic labelling to better encourage sustainable use SD Burrows, F Ribeiro, S O’brien, E Okoffo, T Toapanta, N Charlton, ... Environmental Science & Policy 132, 109-118, 2022 | 29 | 2022 |
| Density functional theory in the prediction of mutagenicity: a perspective PA Townsend, MN Grayson Chemical research in toxicology 34 (2), 179-188, 2020 | 29 | 2020 |
| Density functional theory transition-state modeling for the prediction of Ames mutagenicity in 1, 4 Michael acceptors PA Townsend, MN Grayson Journal of Chemical Information and Modeling 59 (12), 5099-5103, 2019 | 21 | 2019 |
| Photochemical fingerprinting is a sensitive probe for the detection of synthetic cannabinoid receptor agonists; toward robust point-of-care detection RC Andrews, B May, FJ Hernández, GE Cozier, PA Townsend, ... Analytical Chemistry 95 (2), 703-713, 2023 | 11 | 2023 |
| Wiley Interdiscip T Lewis-Atwell, PA Townsend, MN Grayson Rev.: Comput. Mol. Sci 12, e1593, 2022 | 10 | 2022 |
| Comparing the performances of force fields in conformational searching of hydrogen-bond-donating catalysts T Lewis-Atwell, PA Townsend, MN Grayson The Journal of Organic Chemistry 87 (9), 5703-5712, 2022 | 9 | 2022 |
| Adsorption in action: molecular dynamics as a tool to study adsorption at the surface of fine plastic particles in aquatic environments PA Townsend ACS omega 9 (5), 5142-5156, 2024 | 5 | 2024 |
| Reactivity prediction in aza-Michael additions without transition state calculations: the Ames test for mutagenicity PA Townsend, MN Grayson Chemical Communications 56 (88), 13661-13664, 2020 | 5 | 2020 |
| Eliminating transition state calculations for faster and more accurate reactivity prediction in sulfa-michael additions relevant to human health and the environment PA Townsend, EHE Farrar, MN Grayson ACS omega 7 (30), 26945-26951, 2022 | 3 | 2022 |
| Quantum Chemical Methods and Their Application to the Molecular Initiating Event P Townsend | | 2022 |
| Dataset for" Comparing the Performances of Force Fields in Conformational Searching of Hydrogen Bond-Donating Catalysts" T Lewis-Atwell, P Townsend, M Grayson University of Bath, 2022 | | 2022 |
| Urea for CO2 Capture: A Theoretical Investigation P Townsend | | 2019 |
| Density Functional Theory Transition-State Modelling for in silico Toxicity Prediction P Townsend CSCT Summer Showcase 2019, 2019 | | 2019 |
