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
152 2020 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
147 2016 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
109 2021 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
109 2019 Applications of large-scale density functional theory in biology DJ Cole, NDM Hine
Journal of Physics: Condensed Matter 28 (39), 393001, 2016
106 2016 Ion adsorption at the graphene/electrolyte interface DJ Cole, PK Ang, KP Loh
The Journal of Physical Chemistry Letters 2 (14), 1799-1803, 2011
105 2011 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
99 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
86 2013 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
84 2018 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
69 2023 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
66 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
62 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
60 2014 Role of spin in the calculation of Hubbard EB Linscott, DJ Cole, MC Payne, DD O'Regan
Physical Review B 98 (23), 235157, 2018
58 2018 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
54 2015 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
53 2010 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
48 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
47 2013 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
46 2014 Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms LP Lee, NG Limas, DJ Cole, MC Payne, CK Skylaris, TA Manz
Journal of Chemical Theory and Computation 10 (12), 5377-5390, 2014
44 2014 