List of works - Stephen C. Parker

A Giant Reconstruction of α-quartz (0001) Interpreted as Three Domains of Nano Dauphine Twins

scientific article

A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor

scientific article published on 27 November 2017

Ab Initio Investigation of the UO3 Polymorphs: Structural Properties and Thermodynamic Stability

scientific article published on 18 November 2014

Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors

scientific article published on 05 May 2020

An introduction to classical molecular dynamics simulation for experimental scattering users.

scientific article

Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers

scientific article published on 01 March 2019

Cationic surface reconstructions on cerium oxide nanocrystals: an aberration-corrected HRTEM study

scientific article published on 10 January 2012

CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

scientific article published on 16 November 2005

Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence. ⬇️

scientific article

Crystal structure and thermoelectric properties of Sr-Mo substituted CaMnO3: a combined experimental and computational study

scientific article

Density functional theory investigation of the layered uranium oxides U3O8 and U2O5

scientific article published on 01 February 2015

Electronic excitations in molecular solids: bridging theory and experiment

scientific article

Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles

scientific article published on 29 May 2013

Free energy of adsorption of water and metal ions on the [1014] calcite surface

scientific article published in August 2004

Growth modification of seeded calcite using carboxylic acids: atomistic simulations

scientific article published in March 2010

Hydride ion formation in stoichiometric UO2

scientific article published on 01 November 2015

Impact of Hydrogen on the Intermediate Oxygen Clusters and Diffusion in Fluorite Structured UO2+x

scientific article published on 05 March 2019

Influence of Carbon Dioxide on the Energetics of Cerium Oxide Surfaces and Nanoparticle Morphology

scientific article published on 4 March 2020

Influence of Carbon Dioxide on the Energetics of Cerium Oxide Surfaces and Nanoparticle Morphology

scientific article published on 7 January 2020

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

scientific article

Interfacial electron-shuttling processes across KolliphorEL monolayer grafted electrodes

scientific article published on 9 July 2015

Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2

scientific article published in 2020

Mechanical properties of ceria nanorods and nanochains; the effect of dislocations, grain-boundaries and oriented attachment

scientific article published on 15 March 2011

Mechanical properties of mesoporous ceria nanoarchitectures

scientific article published on 01 December 2014

Microscopic origin of the optical processes in blue sapphire

scientific article published in June 2013

Modeling the Interaction of Nanoparticles with Mineral Surfaces: Adsorbed C60 on Pyrophyllite

scientific article published on 15 July 2013

Monte Carlo simulation and free energies of mixed oxide nanoparticles.

scientific article published in May 2013

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling. ⬇️

scientific article published on 19 December 2017

Rutile (β-)MnO2 surfaces and vacancy formation for high electrochemical and catalytic performance.

scientific article published on 21 January 2014

Sorptive characteristics of organomontmorillonite toward organic compounds: a combined LFERs and molecular dynamics simulation study

scientific article published in July 2011

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

scholarly article published 6 August 2019

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

scientific article published on 6 August 2019

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

scientific article published on 5 August 2019

Structure and Properties of Some Layered U2O5 Phases: A Density Functional Theory Study

scientific article published on 5 April 2017

The energetics of carbonated PuO2 surfaces affects nanoparticle morphology: a DFT+U study

scientific article published on 19 March 2020

The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study

scientific article published on 01 August 2018

The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries

scientific article published on 20 September 2019

The shape of TiO₂-B nanoparticles

scientific article published on 18 April 2014

The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO3

scientific article published on 01 March 2020

Thermodynamic Evolution of Cerium Oxide Nanoparticle Mor-phology using Carbon Dioxide

scientific article published on 14 August 2020

Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S1-x Se x ) m Solid Solutions for Energy Applications

scientific article published on 03 May 2019

List of works by Stephen C. Parker

A Giant Reconstruction of α-quartz (0001) Interpreted as Three Domains of Nano Dauphine Twins

A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor

Ab Initio Investigation of the UO3 Polymorphs: Structural Properties and Thermodynamic Stability

Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors

An introduction to classical molecular dynamics simulation for experimental scattering users.

Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers

Cationic surface reconstructions on cerium oxide nanocrystals: an aberration-corrected HRTEM study

CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence. ⬇️

Crystal structure and thermoelectric properties of Sr-Mo substituted CaMnO3: a combined experimental and computational study

Density functional theory investigation of the layered uranium oxides U3O8 and U2O5

Electronic excitations in molecular solids: bridging theory and experiment

Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles

Free energy of adsorption of water and metal ions on the [1014] calcite surface

Growth modification of seeded calcite using carboxylic acids: atomistic simulations

Hydride ion formation in stoichiometric UO2

Impact of Hydrogen on the Intermediate Oxygen Clusters and Diffusion in Fluorite Structured UO2+x

Influence of Carbon Dioxide on the Energetics of Cerium Oxide Surfaces and Nanoparticle Morphology

Influence of Carbon Dioxide on the Energetics of Cerium Oxide Surfaces and Nanoparticle Morphology

Influence of Carbon Dioxide on the Energetics of Cerium Oxide Surfaces and Nanoparticle Morphology

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

Interfacial electron-shuttling processes across KolliphorEL monolayer grafted electrodes

Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2

Mechanical properties of ceria nanorods and nanochains; the effect of dislocations, grain-boundaries and oriented attachment

Mechanical properties of mesoporous ceria nanoarchitectures

Microscopic origin of the optical processes in blue sapphire

Modeling the Interaction of Nanoparticles with Mineral Surfaces: Adsorbed C60 on Pyrophyllite

Monte Carlo simulation and free energies of mixed oxide nanoparticles.

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling. ⬇️

Rutile (β-)MnO2 surfaces and vacancy formation for high electrochemical and catalytic performance.

Sorptive characteristics of organomontmorillonite toward organic compounds: a combined LFERs and molecular dynamics simulation study

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

Structure and Properties of Some Layered U2O5 Phases: A Density Functional Theory Study

The energetics of carbonated PuO2 surfaces affects nanoparticle morphology: a DFT+U study

The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study

The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries

The shape of TiO₂-B nanoparticles

The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO3

Thermodynamic Evolution of Cerium Oxide Nanoparticle Mor-phology using Carbon Dioxide

Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S1-x Se x ) m Solid Solutions for Energy Applications

Toward Knowledge-Based Grain-Boundary Engineering of Transparent Alumina Combining Advanced TEM and Atomistic Modeling

surfinpy: A Surface Phase Diagram Generator