Chris-Kriton Skylaris

Best Publications

• Introducing ONETEP: Linear-scaling density functional simulations on parallel computers

  Chris-Kriton Skylaris;Peter D. Haynes;Arash A. Mostofi;Mike C. Payne

  683
  Citations

• Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

  Maximillian J. S. Phipps;Thomas Fox;Christofer S. Tautermann;Chris-Kriton Skylaris

  392
  Citations

• Preconditioned iterative minimization for linear-scaling electronic structure calculations

  Arash A. Mostofi;Peter D. Haynes;Chris-Kriton Skylaris;Mike C. Payne

  161
  Citations

• Hydration of UO22+ and PuO22+

  Steven Spencer;Laura Gagliardi;Nicholas C. Handy;Andrew G. Ioannou

  152
  Citations

• Field-effect sensors – from pH sensing to biosensing: sensitivity enhancement using streptavidin–biotin as a model system

  Benjamin M. Lowe;Kai Sun;Ioannis Zeimpekis;Chris-Kriton Skylaris

  145
  Citations

• The ONETEP linear-scaling density functional theory program.

  Joseph C. A. Prentice;Jolyon Aarons;James C. Womack;Alice E. A. Allen

  143
  Citations

• Acid-base dissociation mechanisms and energetics at the silica-water interface: An activationless process.

  Benjamin M. Lowe;Chris-Kriton Skylaris;Nicolas G. Green

  134
  Citations

• Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals.

  Narbe Mardirossian;Luis Ruiz Pestana;James C. Womack;Chris-Kriton Skylaris

  115
  Citations

• Perspective: Methods for large-scale density functional calculations on metallic systems.

  Jolyon Aarons;Misbah Sarwar;David Thompsett;Chris-Kriton Skylaris

  104
  Citations

• Advanced Potential Energy Surfaces for Molecular Simulation

  Alex Albaugh;Henry A. Boateng;Richard T. Bradshaw;Omar N. Demerdash

  93
  Citations

• On the resolution of identity Coulomb energy approximation in density functional theory

  Chris-Kriton Skylaris;Laura Gagliardi;Nicholas C. Handy;Andrew G. Ioannou

  85
  Citations

• Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules

  Stephen J. Fox;Chris Pittock;Thomas Fox;Christofer S. Tautermann

  82
  Citations

• ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves

  Peter D. Haynes;Chris-Kriton Skylaris;Arash A. Mostofi;Mike C. Payne

  77
  Citations

• Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ

  P.D. Haynes;C.-K. Skylaris;A.A. Mostofi;A.A. Mostofi;M.C. Payne

  72
  Citations

• Pulay forces from localized orbitals optimized in situ using a psinc basis set

  Álvaro Ruiz-Serrano;Nicholas D. M. Hine;Chris-Kriton Skylaris

  71
  Citations

• Using ONETEP for accurate and efficient density functional calculations

  Chris-Kriton Skylaris;Peter D Haynes;Arash A Mostofi;Mike C Payne

  69
  Citations

• Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems : A case study on crystalline silicon

  Chris-Kriton Skylaris;Peter D. Haynes

  68
  Citations

• Direct Validation of the Single Step Classical to Quantum Free Energy Perturbation

  Christopher Cave-Ayland;Chris-Kriton Skylaris;Jonathan W. Essex

  68
  Citations

• TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

  Jacek Dziedzic;Yuezhi Mao;Yihan Shao;Jay Ponder

  59
  Citations

• Minimal parameter implicit solvent model for ab initio electronic structure calculations

  Jacek Dziedzic;Hatem H. Helal;Chris-Kriton Skylaris;Arash A. Mostofi

  12
  Citations