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2020 – today
- 2023
[j10]João Morado
, Paul N. Mortenson, J. Willem M. Nissink, Jonathan W. Essex, Chris-Kriton Skylaris:
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins. J. Chem. Inf. Model. 63(9): 2810-2827 (2023)- 2022
- [j9]Thomas W. Keal, Alin-Marin Elena, Alexey A. Sokol, Karen Stoneham, Matt I. J. Probert, Clotilde S. Cucinotta, David J. Willock, Andrew J. Logsdail, Andrea Zen, Phil J. Hasnip, Ian J. Bush, Matthew B. Watkins, Dario Alfè, Chris-Kriton Skylaris, Basile F. E. Curchod, Qiong Cai, Scott M. Woodley:
Materials and Molecular Modeling at the Exascale. Comput. Sci. Eng. 24(1): 36-45 (2022) - 2021
- [j8]João Morado, Paul N. Mortenson, Marcel L. Verdonk, Richard A. Ward, Jonathan W. Essex, Chris-Kriton Skylaris:
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields. J. Chem. Inf. Model. 61(4): 2026-2047 (2021) - 2020
- [j7]Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, Mike C. Payne:
Corrigendum to "Total-energy calculations on a real space grid with localised functions and a plane-wave basis" [Comput. Phys. Comm. 147/3 (2002) 788-802]. Comput. Phys. Commun. 252: 107232 (2020) - [j6]Richard Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W. Essex:
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields? J. Chem. Inf. Model. 60(6): 3131-3144 (2020)
2010 – 2019
- 2015
- [j5]Francis P. Russell, Karl A. Wilkinson, Paul H. J. Kelly, Chris-Kriton Skylaris:
Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code. Comput. Phys. Commun. 187: 8-19 (2015) - [c1]Doru-Thom Popovici, Francis P. Russell, Karl A. Wilkinson, Chris-Kriton Skylaris, Paul H. J. Kelly, Franz Franchetti:
Generating Optimized Fourier Interpolation Routines for Density Functional Theory Using SPIRAL. IPDPS 2015: 743-752 - 2013
- [j4]Louis P. Lee, Daniel J. Cole, Mike C. Payne, Chris-Kriton Skylaris:
Natural bond orbital analysis in the ONETEP code: Applications to large protein systems. J. Comput. Chem. 34(6): 429-444 (2013) - [j3]Karl A. Wilkinson, Chris-Kriton Skylaris:
Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations. J. Comput. Chem. 34(28): 2446-2459 (2013) - 2011
- [j2]Daniel J. Cole, Eeson Rajendra, Meredith Roberts-Thomson, Bryn Hardwick, Grahame J. McKenzie, Mike C. Payne, Ashok R. Venkitaraman, Chris-Kriton Skylaris:
Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity. PLoS Comput. Biol. 7(7) (2011)
2000 – 2009
- 2009
- [j1]Nicholas D. M. Hine, Peter D. Haynes, Arash A. Mostofi, Chris-Kriton Skylaris, Mike C. Payne:
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP. Comput. Phys. Commun. 180(7): 1041-1053 (2009)
Coauthor Index
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