Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP. - Nicholas D. M. Hine; Peter D. Haynes; Arash A. Mostofi; Chris-Kriton Skylaris; Mike C. Payne (Comput. Phys. Commun., 2009)

Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity. - Daniel J. Cole; Eeson Rajendra; Meredith Roberts-Thomson; Bryn Hardwick; Grahame J. McKenzie; Mike C. Payne; Ashok R. Venkitaraman; Chris-Kriton Skylaris (PLoS Comput. Biol., 2011)

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems. - Louis P. Lee; Daniel J. Cole; Mike C. Payne; Chris-Kriton Skylaris (J. Comput. Chem., 2013)

Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations. - Karl A. Wilkinson; Chris-Kriton Skylaris (J. Comput. Chem., 2013)

Generating Optimized Fourier Interpolation Routines for Density Functional Theory Using SPIRAL. - Doru-Thom Popovici; Francis P. Russell; Karl A. Wilkinson; Chris-Kriton Skylaris; Paul H. J. Kelly; Franz Franchetti (IPDPS, 2015)

Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code. - Francis P. Russell; Karl A. Wilkinson; Paul H. J. Kelly; Chris-Kriton Skylaris (Comput. Phys. Commun., 2015)

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]. - Arash A. Mostofi; Chris-Kriton Skylaris; Peter D. Haynes; Mike C. Payne (Comput. Phys. Commun., 2020)

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields? - Richard Bradshaw; Jacek Dziedzic; Chris-Kriton Skylaris; Jonathan W. Essex (J. Chem. Inf. Model., 2020)

ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields. - João Morado; Paul N. Mortenson; Marcel L. Verdonk; Richard A. Ward; Jonathan W. Essex; Chris-Kriton Skylaris (J. Chem. Inf. Model., 2021)

Materials and Molecular Modeling at the Exascale. - 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; et al. (Comput. Sci. Eng., 2022)

Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins. - João Morado; Paul N. Mortenson; J. Willem M. Nissink; Jonathan W. Essex; Chris-Kriton Skylaris (J. Chem. Inf. Model., 2023)