Chris-Kriton Skylaris (Chris K Skylaris)

ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 29

Top Venues

Physical chemistry chemical physics : PCCP

Journal of physics. Condensed matter : an Institute of Physics journal

Journal of chemical information and modeling

RSC advances

University of Southampton

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Southampton Jun 01 2006

United Kingdom

Professor :: Chemistry

Publications

William G Poole, Florent Peron, Stephen J Fox, Neil J Wells, Chris-Kriton Skylaris, Jonathan W Essex, Ilya Kuprov, Bruno Linclau
Conformational Analysis of 1,3-Difluorinated Alkanes. The Journal of organic chemistry 89 (12) (2024)
Michael P Mercer, Arihant Bhandari, Chao Peng, Jacek Dziedzic, Chris-Kriton Skylaris, Denis Kramer
Tuning the work function of graphite nanoparticles via edge termination. Physical chemistry chemical physics : PCCP 26 (22) (2024)
Michael P Mercer, Arihant Bhandari, Chao Peng, Jacek Dziedzic, Chris-Kriton Skylaris, Denis Kramer
Tuning the work function of graphite nanoparticles via edge termination. Physical chemistry chemical physics : PCCP (2024)
William G Poole, Florent Peron, Stephen J Fox, Neil J Wells, Chris-Kriton Skylaris, Jonathan W Essex, Ilya Kuprov, Bruno Linclau
Conformational Analysis of 1,3-Difluorinated Alkanes. The Journal of organic chemistry 89 (12) (2024)
William G Poole, Florent Peron, Stephen J Fox, Neil J Wells, Chris-Kriton Skylaris, Jonathan W Essex, Ilya Kuprov, Bruno Linclau
Conformational Analysis of 1,3-Difluorinated Alkanes. The Journal of organic chemistry (2024)
Apostolos Kordatos, Khaled Mohammed, Reza Vakili, Haresh G Manyar, Alexandre Goguet, Emma K Gibson, Marina Carravetta, Peter P Wells, Chris-Kriton Skylaris
Bridging the size gap between experiment and theory: large-scale DFT calculations on realistic sized Pd particles for acetylene hydrogenation. RSC advances 14 (38) (2024)
William G Poole, Florent Peron, Stephen J Fox, Neil J Wells, Chris-Kriton Skylaris, Jonathan W Essex, Ilya Kuprov, Bruno Linclau
Conformational Analysis of 1,3-Difluorinated Alkanes. The Journal of organic chemistry 89 (12) (2024)
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. Journal of chemical information and modeling (2023)
Catriona Gibbon, Poppy Di Pietro, Mark Storr, Duncan Broughton, Chris-Kriton Skylaris
Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Julian Holland, Tom Demeyere, Arihant Bhandari, Felix Hanke, Victor Milman, Chris-Kriton Skylaris
A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li 7 La 3 Zr 2 O 12 . The journal of physical chemistry letters (2023)
Davide Sarpa, Dimitrios Mathas, Vasilios Bakolas, Joanna Procelewska, Joerg Franke, Martin Busch, Philipp Roedel, Christof Bohnert, Marcus Wolf, Chris-Kriton Skylaris
Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures. The journal of physical chemistry. B (2023)
Apostolos Kordatos, Khaled Mohammed, Reza Vakili, Alexandre Goguet, Haresh G Manyar, Emma K Gibson, Marina Carravetta, Peter P Wells, Chris-Kriton Skylaris
Atomistic simulations on the carbidisation processes in Pd nanoparticles. RSC advances 13 (9) (2023)
Catriona Gibbon, Poppy Di Pietro, Mark Storr, Duncan Broughton, Chris-Kriton Skylaris
Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels. Physical chemistry chemical physics : PCCP (2023)
Catriona Gibbon, Poppy Di Pietro, Mark Storr, Duncan Broughton, Chris-Kriton Skylaris
Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Apostolos Kordatos, Khaled Mohammed, Reza Vakili, Alexandre Goguet, Haresh G Manyar, Emma K Gibson, Marina Carravetta, Peter P Wells, Chris-Kriton Skylaris
Atomistic simulations on the carbidisation processes in Pd nanoparticles. RSC advances 13 (9) (2023)
Davide Sarpa, Dimitrios Mathas, Vasilios Bakolas, Joanna Procelewska, Joerg Franke, Martin Busch, Philipp Roedel, Christof Bohnert, Marcus Wolf, Chris-Kriton Skylaris
Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures. The journal of physical chemistry. B 127 (11) (2023)
Dimitrios Mathas, Davide Sarpa, Walter Holweger, Marcus Wolf, Christof Bohnert, Vasilios Bakolas, Joanna Procelewska, Joerg Franke, Philipp Rödel, Chris-Kriton Skylaris
Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite - PAO-2 lubricant. RSC advances 13 (48) (2023)
Lennart Gundelach, Thomas Fox, Christofer S Tautermann, Chris-Kriton Skylaris
BRD4: quantum mechanical protein-ligand binding free energies using the full-protein DFT-based QM-PBSA method. Physical chemistry chemical physics : PCCP 24 (41) (2022)
Han Chen, Chris-Kriton Skylaris
Energy decomposition analysis method for metallic systems. Physical chemistry chemical physics : PCCP 24 (3) (2022)
Gabriel A Bramley, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau, Chris-Kriton Skylaris
Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models. Journal of chemical theory and computation 18 (3) (2022)
João Morado, Paul N Mortenson, J Willem M Nissink, Marcel L Verdonk, Richard A Ward, Jonathan W Essex, Chris-Kriton Skylaris
Generation of Quantum Configurational Ensembles Using Approximate Potentials. Journal of chemical theory and computation 17 (11) (2021)
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. Journal of chemical information and modeling 61 (4) (2021)
Richard T Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W Essex
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields? Journal of chemical information and modeling 60 (6) (2020)
Gabriel A Bramley, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau, Chris-Kriton Skylaris
Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study. Journal of chemical theory and computation 16 (4) (2020)
Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, Mike Payne
Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757). Journal of physics. Condensed matter : an Institute of Physics journal (2020)
Peter D Haynes, Chris-Kriton Skylaris, Arash A Mostofi, Mike Payne
Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207). Journal of physics. Condensed matter : an Institute of Physics journal (2020)
Chris-Kriton Skylaris, Peter D Haynes, Arash A Mostofi, Mike Payne
Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209). Journal of physics. Condensed matter : an Institute of Physics journal (2020)
Tom Ellaby, Ludovic Briquet, Misbah Sarwar, David Thompsett, Chris-Kriton Skylaris
Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports. The Journal of chemical physics 151 (11) (2019)
Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon, Chris-Kriton Skylaris
Mutually polarizable QM/MM model with in situ optimized localized basis functions. The Journal of chemical physics 150 (7) (2019)

Chris-Kriton Skylaris.css-eqlu8i{font-size:small;padding-left:4px;} (Chris K Skylaris)

Publication Activity (10 Years)

Top Topics

Top Venues

Chris-Kriton Skylaris (Chris K Skylaris)