Chris-Kriton Skylaris

Professor

University of Southampton

United Kingdom

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Positions (1)

Chris-Kriton Skylaris

University Name

University of Southampton

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Computational Chemistry

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Articles (17)

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2024

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2024

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2024

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2024

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2024

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2023

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2023

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2023

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2023

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2023

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2023

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2023

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2022

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2022

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2022

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2022

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2022

Collaborators (10)

Khaled Mohammed

University of Southampton

UNITED KINGDOM

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Neil Wells

University of Southampton

UNITED KINGDOM

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Peter P. Wells

UNITED KINGDOM

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Bruno Linclau

University of Southampton

UNITED KINGDOM

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Jacek Dziedzic

University of Southampton

UNITED KINGDOM

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marco molinari

Senior Lecturer

University of Huddersfield

UNITED KINGDOM

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Denis Kramer

University of Southampton

UNITED KINGDOM

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Haresh Manyar

Senior Lecturer in Chemical Engineering

The Queen's University Belfast

UNITED KINGDOM

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john owen

Reader

University of Southampton

UNITED KINGDOM

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Jonathan W. Essex

UNITED KINGDOM

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Chris-Kriton Skylaris

Research Interests

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Positions (1)

Computational Chemistry

Articles (17)

Conformational Analysis of 1,3-Difluorinated Alkanes

Bridging the size gap between experiment and theory: large-scale DFT calculations on realistic sized Pd particles for acetylene hydrogenation

Large-scale density functional theory simulations of defects and hydrogen incorporation in PuO2

Structural selectivity of supported Pd nanoparticles: selective ethanol ammoxidation to acetonitrile

Tuning the work function of graphite nanoparticles via edge termination

Atomistic simulations on the carbidisation processes in Pd nanoparticles

Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2

Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins

Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures

Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels

Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis

A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12

Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models

Ab initio study of lithium intercalation into a graphite nanoparticle

BRD4: quantum mechanical protein–ligand binding free energies using the full-protein DFT-based QM-PBSA method

Energy decomposition analysis method for metallic systems

Li nucleation on the graphite anode under potential control in Li-ion batteries

Collaborators (10)

Khaled Mohammed

Neil Wells

Peter P. Wells

Bruno Linclau

Jacek Dziedzic

marco molinari

Denis Kramer

Haresh Manyar

john owen

Jonathan W. Essex

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