| 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 | 173 | 2020 |
| Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals. N Mardirossian, LR Pestana, JC Womack, CK Skylaris, T Head-Gordon, ... The journal of physical chemistry letters 8 (1), 35-40, 2017 | 107 | 2017 |
| DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution JC Womack, L Anton, J Dziedzic, PJ Hasnip, MIJ Probert, CK Skylaris Journal of chemical theory and computation 14 (3), 1412-1432, 2018 | 50 | 2018 |
| Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory J Dziedzic, A Bhandari, L Anton, C Peng, JC Womack, M Famili, D Kramer, ... The Journal of Physical Chemistry C 124 (14), 7860-7872, 2020 | 25 | 2020 |
| Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package JC Womack, N Mardirossian, M Head-Gordon, CK Skylaris The Journal of Chemical Physics 145 (20), 204114, 2016 | 25 | 2016 |
| Density fitting for three-electron integrals in explicitly correlated electronic structure theory JC Womack, FR Manby The Journal of Chemical Physics 140 (4), 2014 | 17 | 2014 |
| Electron localisation descriptors in ONETEP: a tool for interpreting localisation and bonding in large-scale DFT calculations RJ Clements, JC Womack, CK Skylaris Electronic Structure 2 (2), 027001, 2020 | 16 | 2020 |
| Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory JC Howard, JC Womack, J Dziedzic, CK Skylaris, BP Pritchard, ... Journal of Chemical Theory and Computation 13 (11), 5572-5581, 2017 | 12 | 2017 |
| Evaluating Many-Electron Molecular Integrals for Quantum Chemistry JC Womack University of Bristol, 2015 | 7 | 2015 |
| Implementation and optimisation of advanced solvent modelling functionality in CASTEP and ONETEP JC Womack, L Anton, J Dziedzic, PJ Hasnip, MIJ Probert, CK Skylaris ARCHER eCSE programme technical report, 2017 | | 2017 |
Jacek DziedzicSenior Research Fellow, University of SouthamptonVerified email at soton.ac.uk