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Catalysis

Working Paper

Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles

Tom Demeyere, Tom Ellaby, Misbah Sarwar, David Thompsett, Chris-Kriton Skylaris

Version 1 posted 17 December 2024

43

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Theoretical and Computational Chemistry

Working Paper

pyGlobOpt: Parallel Global Optimization Software for Nanoclusters, Materials, and Beyond

Małgorzata Z. Makoś, Julian Holland, Difan Zhang, Loukas Kollias, Mal-Soon Lee, Roger Rousseau, Chris-Kriton Skylaris, Vassiliki-Alexandra Glezakou

Version 1 posted 23 December 2024

0

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Physical Chemistry

Working Paper

Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces

Arihant Bhandari, Lucian Anton, Jacek Dziedzic, Chao Peng, Denis Kramer, Chris-Kriton Skylaris

Version 1 posted 09 July 2020

268

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Theoretical and Computational Chemistry

Working Paper

A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT

Jacek Dziedzic, Arihant Bhandari, Lucian Anton, Chao Peng, James Womack, marjan famili, Denis Kramer, Chris-Kriton Skylaris

Version 1 posted 29 January 2020

747

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1

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Physical Chemistry

Working Paper

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

David McDonagh, Chris-Kriton Skylaris, Graeme Day

Version 1 posted 14 January 2019

613

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Biological and Medicinal Chemistry

Working Paper

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

Richard T Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W. Essex

Version 1 posted 25 February 2020

586

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Theoretical and Computational Chemistry

Working Paper

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

Julian Holland, Tom Demeyere, Arihant Bhandari, Felix Hanke, Victor Milman, Chris-Kriton Skylaris

Version 1 posted 03 August 2023

246

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Theoretical and Computational Chemistry

Working Paper

A Comparison of Modern Solvation Models for Oxygen Reduction at the Pt(111) Interface

Tom Demeyere, Chris-Kriton Skylaris

Version 2 posted 16 October 2024

281

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Theoretical and Computational Chemistry

Working Paper

Asynchronous Swarm-Based Global Optimisation: Overcoming Premature Convergence to Produce Realistic Pt Nanoparticle Ensembles

Julian Holland, Malgorzata Makos, Difan Zhang, Loukas Kollias, Mal-soon Lee, Roger Rousseau, Vanda Glezakou, Chris-Kriton Skylaris

Version 2 posted 14 November 2024

147

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Catalysis

Working Paper

Multi-scale Modeling and Experimental Investigation of Oxidation Behavior in Platinum Nanoparticles

Tom Demeyere, Husn-Ubayda Islam, Tom Ellaby, Misbah Sarwar, David Thompsett, Chris-Kriton Skylaris

Version 1 posted 03 October 2024

108

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10 results in Chris-Kriton Skylaris in Authors: Chris-Kriton Skylaris

Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles

pyGlobOpt: Parallel Global Optimization Software for Nanoclusters, Materials, and Beyond

Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces

A Practical Approach to Large Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling DFT

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

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

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

A Comparison of Modern Solvation Models for Oxygen Reduction at the Pt(111) Interface

Asynchronous Swarm-Based Global Optimisation: Overcoming Premature Convergence to Produce Realistic Pt Nanoparticle Ensembles

Multi-scale Modeling and Experimental Investigation of Oxidation Behavior in Platinum Nanoparticles

10 results in Authors: Chris-Kriton Skylaris