| 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 | 119 | 2016 |
| 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), 204704, 2007 | 86 | 2007 |
| 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 | 79 | 2020 |
| Ion adsorption at the graphene/electrolyte interface DJ Cole, PK Ang, KP Loh The Journal of Physical Chemistry Letters 2 (14), 1799-1803, 2011 | 76 | 2011 |
| 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 | 71 | 2019 |
| Applications of large-scale density functional theory in biology DJ Cole, NDM Hine Journal of Physics: Condensed Matter 28 (39), 393001, 2016 | 71 | 2016 |
| 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 | 70 | 2013 |
| 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 | 60 | 2013 |
| 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 | 57 | 2009 |
| 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 | 54 | 2014 |
| 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 | 47 | 2018 |
| Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations DJ Cole, CK Skylaris, E Rajendra, AR Venkitaraman, MC Payne EPL (Europhysics Letters) 91 (3), 37004, 2010 | 47 | 2010 |
| 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 | 45 | 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 | 42 | 2015 |
| Renormalization of myoglobin–ligand binding energetics by quantum many-body effects C Weber, DJ Cole, DD O’Regan, MC Payne Proceedings of the National Academy of Sciences 111 (16), 5790-5795, 2014 | 41 | 2014 |
| 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 | 39 | 2014 |
| Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity DJ Cole, E Rajendra, M Roberts-Thomson, B Hardwick, GJ McKenzie, ... PLoS computational biology 7 (7), e1002096, 2011 | 39 | 2011 |
| Stress-driven oxidation chemistry of wet silicon surfaces L Colombi Ciacchi, DJ Cole, MC Payne, P Gumbsch The Journal of Physical Chemistry C 112 (32), 12077-12080, 2008 | 37 | 2008 |
| Ligand discrimination in myoglobin from linear-scaling DFT+ U DJ Cole, DD O’Regan, MC Payne The Journal of Physical Chemistry Letters 3 (11), 1448-1452, 2012 | 36 | 2012 |
| 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 | 33 | 2018 |
