Chris-Kriton Skylaris

发表

Introductory remarks: Linear scaling methods - Preface

Bowler, Jean-Luc Fattebert, Michael J. Gillan, 2008 .

Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations.

Chris-Kriton Skylaris, Álvaro Ruiz-Serrano, Ãlvaro Ruiz-Serrano, 2013, The Journal of chemical physics.

Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code

Paul H. J. Kelly, Chris-Kriton Skylaris, Francis P. Russell, 2015, Comput. Phys. Commun..

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.

Chris-Kriton Skylaris, James C Womack, Narbe Mardirossian, 2016, The Journal of chemical physics.

Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory.

Chris-Kriton Skylaris, Nicholas D M Hine, Jacek Dziedzic, 2011, The Journal of chemical physics.

Challenges for large scale simulation: general discussion.

Bartolomeo Civalleri, Donald G Truhlar, Kieron Burke, 2020, Faraday discussions.

An efficient method for calculating effective core potential integrals which involve projection operators

Chris-Kriton Skylaris, Nicholas C. Handy, Laura Gagliardi, 1998 .

Supplementary Data for Paper Entitled "Acid-base dissociation mechanisms and energetics at the silica–water interface: an activationless process"

Chris-Kriton Skylaris, Nicolas G Green, Benjamin Mark Lowe, 2016 .

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

Jonathan W Essex, Chris-Kriton Skylaris, Jacek Dziedzic, 2020, J. Chem. Inf. Model..

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils.

Chris-Kriton Skylaris, Karl A. Wilkinson, Nicholas D M Hine, 2014, Journal of chemical theory and computation.

Generating Optimized Fourier Interpolation Routines for Density Functional Theory Using SPIRAL

Doru-Thom Popovici, Franz Franchetti, Paul H. J. Kelly, 2015, 2015 IEEE International Parallel and Distributed Processing Symposium.

The application of molecular dynamics to fitting EXAFS data

Chris-Kriton Skylaris, Bruce Ravel, Stephen W. T. Price, 2013 .

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, 2008, Journal of physics. Condensed matter : an Institute of Physics journal.

Porting ONETEP to graphical processing unit‐based coprocessors. 1. FFT box operations

Chris-Kriton Skylaris, Karl A. Wilkinson, C. Skylaris, 2013, J. Comput. Chem..

Implementation of linear‐scaling plane wave density functional theory on parallel computers

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2006 .

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

Nicholas D. M. Hine, Arash A. Mostofi, Chris-Kriton Skylaris, 2009, Comput. Phys. Commun..

Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity

Chris-Kriton Skylaris, Daniel J. Cole, Mike C. Payne, 2011, PLoS Comput. Biol..

Workshop report. Linear-Scaling Ab Initio Calculations: Applications and Future Directions

David R. Bowler, Chris-Kriton Skylaris, Jean-Luc Fattebert, 2007 .

New density-functional approximations and beyond: general discussion.

Donald G Truhlar, Kieron Burke, Lucia Reining, 2020, Faraday discussions.

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems

Chris-Kriton Skylaris, Daniel J. Cole, Mike C. Payne, 2013, J. Comput. Chem..

AI3SD Video: Skills4Scientists - Poster & Careers Symposium - Poster Compilation

Simon J. Coles, Chris-Kriton Skylaris, Graeme M. Day, 2021 .

ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields

Jonathan W. Essex, Marcel L. Verdonk, Chris-Kriton Skylaris, 2021, J. Chem. Inf. Model..

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Jonathan W Essex, Chris-Kriton Skylaris, Christofer S Tautermann, 2013, The journal of physical chemistry. B.

Large-Scale Density Functional Theory Transition State Searching in Enzymes.

Adrian J. Mulholland, Chris-Kriton Skylaris, David J. Wales, 2014, The journal of physical chemistry letters.

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

Yihan Shao, Chris-Kriton Skylaris, Jacek Dziedzic, 2016, The Journal of chemical physics.

Direct validation of the single step classical to quantum free energy perturbation.

Jonathan W Essex, Chris-Kriton Skylaris, J. Essex, 2015, The journal of physical chemistry. B.

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

Chris-Kriton Skylaris, Christofer S Tautermann, Noj Malcolm, 2011, The Journal of chemical physics.

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

Arash A. Mostofi, Chris-Kriton Skylaris, Jacek Dziedzic, 2011, 1112.1268.

Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations.

Chris-Kriton Skylaris, Emilio Artacho, Mike C Payne, 2006, Journal of medicinal chemistry.

Using ONETEP for accurate and efficient density functional calculations

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2005, cond-mat/0507450.

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, P. Haynes, 2007, The Journal of chemical physics.

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

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2006 .

A predictive science approach to aid understanding of electrospray ionisation tandem mass spectrometric fragmentation pathways of small molecules using density functional calculations.

Chris-Kriton Skylaris, Chris-Kriton Skylaris, G. Langley, 2013, Rapid communications in mass spectrometry : RCM.

Total-energy calculations on a real space grid with localized functions and a plane-wave basis

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2002 .

Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

Chris-Kriton Skylaris, Chris-Kriton Skylaris, Quintin Hill, 2009, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Electronic annealing Fermi operator expansion for DFT calculations on metallic systems.

Chris-Kriton Skylaris, Jolyon Aarons, 2018, The Journal of chemical physics.

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

Chris-Kriton Skylaris, Álvaro Ruiz-Serrano, Nicholas D M Hine, 2012, The Journal of chemical physics.

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

Kai Sun, Ioannis Zeimpekis, Chris-Kriton Skylaris, 2017, The Analyst.

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

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2006 .

A benchmark for materials simulation

Chris-Kriton Skylaris, C. Skylaris, 2016, Science.

Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.

Chris-Kriton Skylaris, Christofer S Tautermann, T. Fox, 2015, Chemical Society Reviews.

RETRACTED ARTICLE: ONETEP: linear-scaling density-functional theory with plane-waves

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2007 .

Introducing ONETEP: linear-scaling density functional simulations on parallel computers.

Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, 2005, The Journal of chemical physics.

Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

Arash A. Mostofi, Chris-Kriton Skylaris, Chris J. Pickard, 2001, cond-mat/0111322.

Fitting EXAFS data using molecular dynamics outputs and a histogram approach

Chris-Kriton Skylaris, Bruce Ravel, Stephen W. T. Price, 2012 .

MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry

Chris-Kriton Skylaris, Nicholas C. Handy, Laura Gagliardi, 2000 .

Nonorthogonal generalized Wannier function pseudopotential plane-wave method

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2002 .

Classical molecular dynamics simulations of the complex between the RAD51 protein and the BRC hairpin loops of the BRCA2 protein

Guy H. Grant, Chris-Kriton Skylaris, Mike C. Payne, 2008 .

ONETEP: linear-scaling density-functional theory with plane waves

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2006 .

Computational prediction of L_{3} EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations

Chris-Kriton Skylaris, Stephen W. T. Price, Nicholas Zonias, 2011 .

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

Chris-Kriton Skylaris, Nicholas C. Handy, Laura Gagliardi, 2000 .

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP.

Hans Fangohr, Simon M-M Dubois, Chris-Kriton Skylaris, 2015, Journal of chemical theory and computation.

Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations

Chris-Kriton Skylaris, Daniel J. Cole, Mike C. Payne, 2010 .

A variational method for density functional theory calculations on metallic systems with thousands of atoms.

Chris-Kriton Skylaris, Álvaro Ruiz-Serrano, Chris-Kriton Skylaris, 2013, The Journal of chemical physics.

Introductory Remarks: Linear Scaling Methods

David R. Bowler, Chris-Kriton Skylaris, Jean-Luc Fattebert, 2008 .

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

Chris-Kriton Skylaris, James C Womack, Narbe Mardirossian, 2017, The journal of physical chemistry letters.

Preconditioned iterative minimization for linear-scaling electronic structure calculations

Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, 2003 .

First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure.

Chris-Kriton Skylaris, Thomas Fox, Stephen Fox, 2011, Journal of chemical theory and computation.