Steve Parker

基本信息

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职业迁徙

个人简介

My research interest , summarised below, is to develop and to apply computer simulation techniques to model the structure and reactivity of solids and their surfaces at the atomic scale.

研究兴趣

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Grain-boundary-dependent Segregation and Phase Separation in Ceria-Zirconia from Atomistic Simulation

Tom L. Underwood, Susanna Vigorito,Marco Molinari,John Purton,Nigel B. Wilding,John T. S. Irvine,Stephen C. Parker

ACTA MATERIALIA (2024)

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Composition-Dependent Morphology of Stoichiometric and Oxygen Deficient Puo2 Nanoparticles in the Presence of H2o and Co2: A Density-Functional Theory Study

Samuel Moxon,Joseph M. Flitcroft,Lisa J. Gillie,David J. Cooke,Jonathan M. Skelton,Stephen C. Parker,Marco Molinari

APPLIED SURFACE SCIENCE (2024)

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A Single Model for the Thermodynamics and Kinetics of Metal Exsolution from Perovskite Oxides

Alexander Bonkowski,Matthew J. Wolf,Ji Wu,Stephen C. Parker,Andreas Klein,Roger A. De Souza

JOURNAL OF THE AMERICAN CHEMICAL SOCIETYno. 33 (2024): 23012-23021

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Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modeling Outlook

Sidra Munir,Khoa Minh Ta,Thomas Smith,Lisa J. Gillie,David J. Cooke,Stephen C. Parker,Marco Molinari

JOURNAL OF PHYSICAL CHEMISTRY Cno. 43 (2024): 18451-18464

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Composition-Dependent Morphologies of CeO2 Nanoparticles in the Presence of Co-Adsorbed H2O and CO2: A Density Functional Theory Study

Samuel Moxon,Adam R. Symington,Joshua S. Tse,Joseph M. Flitcroft,Jonathan M. Skelton,Lisa J. Gillie,David J. Cooke,Stephen C. Parker,Marco Molinari

NANOSCALEno. 23 (2024): 11232-11249

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Genetic Algorithm Assisted Multiscale Modeling of Grain Boundary Segregation of Al in ZnO and Its Correlation with Nominal Dopant Concentration

Navya Yadav,Stephen C. Parker,Abhishek Tewari

JOURNAL OF THE EUROPEAN CERAMIC SOCIETYno. 2 (2024): 944-953

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BiVO4 Photoanodes Enhanced with Metal Phosphide Co-Catalysts: Relevant Properties to Boost Photoanode Performance

Junyi Cui,Matyas Daboczi, Zhenyu Cui,Mengjun Gong,Joseph Flitcroft,Jonathan Skelton,Stephen C. Parker,Salvador Eslava

SMALLno. 7 (2024)

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Structural Dynamics of Schottky and Frenkel Defects in CeO2: a Density-Functional Theory Study

Thomas Smith,Samuel Moxon,Joshua S. Tse,Jonathan M. Skelton,David J. Cooke,Lisa J. Gillie,E. Lora da Silva,Robert M. Harker,Mark T. Storr,Stephen C. Parker,Marco Molinari

JOURNAL OF PHYSICS-ENERGY（2023）

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A Molecular Dynamics Approach to Modelling Oxygen Diffusion in PLA and PLA Clay Nanocomposites

J. C. Lightfoot,B. Castro-Dominguez,A. Buchard,S. C. Parker

MATERIALS ADVANCESno. 10 (2023): 2281-2291

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Location of Artinite (mg2co3(oh)2·3h2o) Within the MgO–CO2–H2O System Using Ab Initio Thermodynamics

Joshua S. Tse,James Grant,Jonathan M. Skelton,Lisa J. Gillie,Runliang Zhu,Giovanni L. Pesce,Richard J. Ball,Stephen C. Parker,Marco Molinari

PHYSICAL CHEMISTRY CHEMICAL PHYSICSno. 27 (2023): 18011-18022

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