| MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules DP Kovács, JH Moore, NJ Browning, I Batatia, JT Horton, Y Pu, V Kapil, ... Journal of the American Chemical Society, 2025 | 267 | 2025 |
| Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field S Boothroyd, PK Behara, OC Madin, DF Hahn, H Jang, V Gapsys, ... Journal of chemical theory and computation 19 (11), 3251-3275, 2023 | 201 | 2023 |
| The ONETEP linear-scaling density functional theory program JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ... The Journal of Chemical Physics 152 (17), 174111, 2020 | 199 | 2020 |
| Linear atomic cluster expansion force fields for organic molecules: beyond rmse DP Kovács, C Oord, J Kucera, AEA Allen, DJ Cole, C Ortner, G Csányi Journal of chemical theory and computation 17 (12), 7696-7711, 2021 | 179 | 2021 |
| Biomolecular force field parameterization via atoms-in-molecule electron density partitioning DJ Cole, JZ Vilseck, J Tirado-Rives, MC Payne, WL Jorgensen Journal of chemical theory and computation 12 (5), 2312-2323, 2016 | 171 | 2016 |
| Applications of large-scale density functional theory in biology DJ Cole, NDM Hine Journal of Physics: Condensed Matter 28 (39), 393001, 2016 | 138 | 2016 |
| QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics JT Horton, AEA Allen, LS Dodda, DJ Cole Journal of chemical information and modeling 59 (4), 1366-1381, 2019 | 136 | 2019 |
| Ion adsorption at the graphene/electrolyte interface DJ Cole, PK Ang, KP Loh The Journal of Physical Chemistry Letters 2 (14), 1799-1803, 2011 | 114 | 2011 |
| Harmonic force constants for molecular mechanics force fields via Hessian matrix projection AEA Allen, MC Payne, DJ Cole Journal of chemical theory and computation 14 (1), 274-281, 2018 | 113 | 2018 |
| Development of a classical force field for the oxidized Si surface: Application to hydrophilic wafer bonding DJ Cole, MC Payne, G Csányi, S Mark Spearing, L Colombi Ciacchi The Journal of chemical physics 127 (20), 2007 | 110 | 2007 |
| Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules G Lever, DJ Cole, NDM Hine, PD Haynes, MC Payne Journal of Physics: Condensed Matter 25 (15), 152101, 2013 | 95 | 2013 |
| Role of spin in the calculation of Hubbard and Hund's parameters from first principles EB Linscott, DJ Cole, MC Payne, DD O'Regan Physical Review B 98 (23), 235157, 2018 | 84 | 2018 |
| Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces DJ Cole, MC Payne, LC Ciacchi Physical Chemistry Chemical Physics 11 (48), 11395-11399, 2009 | 70 | 2009 |
| Toward ab initio optical spectroscopy of the Fenna–Matthews–Olson complex DJ Cole, AW Chin, NDM Hine, PD Haynes, MC Payne The Journal of Physical Chemistry Letters 4 (24), 4206-4212, 2013 | 69 | 2013 |
| Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design DJ Cole, J Tirado-Rives, WL Jorgensen Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 966-971, 2015 | 68 | 2015 |
| Large-Scale Density Functional Theory Transition State Searching in Enzymes G Lever, DJ Cole, R Lonsdale, KE Ranaghan, DJ Wales, AJ Mulholland, ... The Journal of Physical Chemistry Letters 5 (21), 3614-3619, 2014 | 66 | 2014 |
| Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale JT Horton, S Boothroyd, J Wagner, JA Mitchell, T Gokey, DL Dotson, ... Journal of Chemical Information and Modeling 62 (22), 5622-5633, 2022 | 59 | 2022 |
| Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations DJ Cole, CK Skylaris, E Rajendra, AR Venkitaraman, MC Payne Europhysics Letters 91 (3), 37004, 2010 | 51 | 2010 |
| Enhanced Monte Carlo sampling through replica exchange with solute tempering DJ Cole, J Tirado-Rives, WL Jorgensen Journal of chemical theory and computation 10 (2), 565-571, 2014 | 50 | 2014 |
| Polarized protein-specific charges from atoms-in-molecule electron density partitioning LP Lee, DJ Cole, CK Skylaris, WL Jorgensen, MC Payne Journal of chemical theory and computation 9 (7), 2981-2991, 2013 | 49 | 2013 |
