List of works - Keith Refson

3D Imaging of the Fermi Surface by Thermal Diffuse Scattering

scientific article published in Physical Review Letters

A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane

article

A first-principles study of the vibrational properties of crystalline tetracene under pressure

article

A local Fock-exchange potential in Kohn-Sham equations ⬇️

scientific article published on 29 November 2016

A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential

article

Ab Initio Computational Crystallography of 2:1 Clay Minerals: 1. Pyrophyllite-1Tc

scholarly article by Keith Refson et al published December 2003 in Journal of Physical Chemistry

Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.

scientific article published on 29 February 2012

Ab initiolattice dynamics and thermal diffuse scattering in CaTiSiO5

Ag–Ag dispersive interaction and physical properties ofAg3Co(CN)6 ⬇️

scholarly article in Physical Review B, vol. 90 no. 5, August 2014

An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening

article by John P. Brodholt et al published 10 August 2000 in Journal of Geophysical Research

An ab initio study of the compressional behavior of forsterite

scholarly article in American Mineralogist, vol. 81 no. 1-2, February 1996

Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations

Assignment of Metal–Ligand Modes in Pt(II) Diimine Complexes Relevant to Solar Energy Conversion

scientific article published on 31 August 2012

Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic-DFT.

scientific article published on 20 May 2015

Assignment of the vibrational spectra of lithium hydroxide monohydrate, LiOH·H2O

article

Characterization of Hydrous Palladium Oxide: Implications for Low-Temperature Carbon Monoxide Oxidation

scholarly article by Stewart F. Parker et al published 4 August 2010 in Journal of Physical Chemistry C

Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

scientific article published on 29 May 2015

Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2”

scholarly article in Physical Review B, vol. 88 no. 13, October 2013

Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT

article

Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment

scientific article

Computer simulation of interlayer water in 2:1 clays

Correlations in the plastic crystal phase of n-butane

Defect-Induced Photoconductivity in Layered Manganese Oxides: A Density Functional Theory Study

scientific article published in Physical Review Letters

Density functional theory in the solid state

scientific article

Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

scholarly article in Physical Review B, vol. 81 no. 9, March 2010

Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through Ab Initio Calculations

article

Diffuse scattering in metallic tin polymorphs

scientific article published on 03 March 2014

Diffusion in Li2O studied by non-equilibrium molecular dynamics for 873 < T/K < 1603

article

Diffusion mechanism in the sodium-ion battery material sodium cobaltate

scientific article published on 16 February 2018

Dimer-mediated cation diffusion in the stoichiometric ionic conductor Li3N.

scientific article

Discussion: Nuclear Quantum Dynamics - Protons and Beyond

Dispersion Relation of an OH-Stretching Vibration from Inelastic X-Ray Scattering

scientific article published in Physical Review Letters

Dynamics of a Highly Charged Ion in Aqueous Solutions: MD Simulations of Dilute CrCl3Aqueous Solutions Using Interaction Potentials Based on the Hydrated Ion Concept

article

Earth science. Core beliefs

scientific article (publication date: 6 September 2001)

Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: an Ab Initio Molecular Dynamics Study.

scientific article published on 27 January 2018

Effect of H-bond topology on the lifetimes of cagelike water clusters immersed in liquid water and the probability distribution of these lifetimes: Implications for hydrate nucleation mechanisms

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

article

Emergence of Crystal-like Atomic Dynamics in Glasses at the Nanometer Scale

scientific article published in Physical Review Letters

Estimating Thermodynamic Properties by Molecular Dynamics Simulations: The Properties of Fluids at High Pressures and Temperatures

article

Evidence for Hydrogen Transport in Deuterated LiBH 4 from Raman-Scattering Measurements and First-Principles Calculations

article

Evidence for hydrogen transport in deuteratedLiBH4from low-temperature Raman-scattering measurements and first-principles calculations

article

Experimental evidence for the structural models of Re2N and Re2C from micro-Raman spectroscopy

article

Experimental evidence of librational vibrations determining the stability of calcium borohydride

article

Ferroelectric behaviour in solid croconic acid using neutron scattering and first-principles density functional theory

article

Ferroelectric soft mode of polarZnTiO3investigated by Raman spectroscopy at high pressure

scholarly article in Physical Review B, vol. 91 no. 21, June 2015

Finite-size effect at both high and low temperatures in molecular dynamics calculations of the self-diffusion coefficient and viscosity of liquid silica

article

First principles methods using CASTEP

article by Stewart J. Clark et al published 1 January 2005 in Zeitschrift fur Kristallographie. Crystalline materials

Framework flexibility and the negative thermal expansion mechanism of copper(I) oxideCu2O ⬇️

scholarly article in Physical Review B, vol. 89 no. 21, June 2014

High pressure elasticity of FeCO 3 -MgCO 3 carbonates

scholarly article by Michal Stekiel et al published October 2017 in Physics of the Earth and Planetary Interiors

High-pressure crystal structure prediction of calcium borohydride using density functional theory

article

High-pressure properties of diaspore, AlO(OH)

article published in 2007

Hopping Time Scales and the Phonon-Liquid Electron-Crystal Picture in Thermoelectric Copper Selenide

scientific article published on 5 April 2017

How the Surface Structure Determines the Properties of CuH

scientific article published on 11 February 2015

Hydrogen Bonding in the Organic Ferroelectric Croconic Acid: Insights from Experiment and First-Principles Modelling

article

Inelastic incoherent neutron scattering study of the molecular properties of pure hydrogen peroxide and its water mixtures of different concentration

scientific article published on 01 April 2014

Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements

scientific article published on 21 January 2011

Interlayer Molecular Structure and Dynamics in Li-, Na-, and K-Montmorillonite-Water Systems

Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi 2 O 5

Lattice dynamics and elasticity of SrCO3

Lattice dynamics of stishovite from powder inelastic X-ray scattering

article

Lattice dynamics ofα-cristobalite and the Boson peak in silica glass ⬇️

scientific article published on 14 July 2015

Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms

article

Local Atomic Order and Infrared Spectra of Biogenic Calcite

Local atomic order and infrared spectra of biogenic calcite

scientific article published in January 2007

Magnetic ordering in tetragonal FeS: Evidence for strong itinerant spin fluctuations

article

Many-body renormalization of forces in f -electron materials

scholarly article in Physical Review B, vol. 98 no. 7, August 2018

Mechanism of enhancement of ferroelectricity of croconic acid with temperature.

scientific article published on 13 November 2017

Mechanisms of nickel sorption by a bacteriogenic birnessite

article

Modeling steps and kinks on the surface of calcite

scientific article published on 01 November 2004

Moldy: a portable molecular dynamics simulation program for serial and parallel computers

article

Molecular (and Lattice) Dynamics to Analyse Neutron Scattering Experiments 2016—MDANSE2016

Molecular Dynamics Simulation of Water Mobility in Magnesium-Smectite Hydrates

article

Molecular dynamics investigation of the disordered crystal structure of hexagonal LiBH4

article

Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO

article

Molecular dynamics simulation of solid n-butane

article

Molecular dynamics simulations on a parallel computer plastic crystals and related systems

article

Molecular dynamics studies of the condensed phases of n-butane and their transitions

Molecular-dynamics simulation of liquid water with anab initioflexible water-water interaction potential. II. The effect of internal vibrations on the time correlation functions

article

Multiband One-Dimensional Electronic Structure and Spectroscopic Signature of Tomonaga-Luttinger Liquid Behavior in K_{2}Cr_{3}As_{3}. ⬇️

scientific article published in March 2017

Na3O(CN): Ab initio calculations on a multidomain structure

scholarly article in Physical Review B, vol. 70 no. 17, November 2004

Nanoscale momentum-resolved vibrational spectroscopy. ⬇️

scientific article published on 15 June 2018

New insights into the lattice dynamics ofα-quartz

article

Novel Rhenium Nitrides

scientific article published in Physical Review Letters

On optical phonons and elasticity in the hcp transition metals Fe, Ru and Re at high pressure

On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite

scholarly article

Optimized effective potential using the Hylleraas variational method

scholarly article in Physical Review B, vol. 85 no. 23, June 2012

Origin of the large anharmonicity in the phonon modes of LiBH4

Periclase surface hydroxylation during dissolution

scholarly article

Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory

article published in 2011

Probing the sorption reactivity of the edge surfaces in birnessite nanoparticles using nickel(II)

scholarly article by Anna A. Simanova et al published September 2015 in Geochimica et Cosmochimica Acta

Quantum Delocalization of Molecular Hydrogen in Alkali-Graphite Intercalates

scientific article published in Physical Review Letters

Refinement of the orientational distribution function in plasticn-butane guided by computer simulations

Reproducibility in density functional theory calculations of solids

scientific article

Role of Disorder in the Thermodynamics and Atomic Dynamics of Glasses

scientific article published in Physical Review Letters

Role of defects in determining the magnetic ground state of ytterbium titanate

scientific article published in Nature Communications

Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5.

scientific article

Self-interaction free local exchange potentials applied to metallic systems.

scientific article

Soft modes in strained and unstrained rutileTiO2

scholarly article in Physical Review B, vol. 81 no. 13, April 2010

Solid–aqueous equilibrium in the BaSO4–RaSO4–H2O system: First-principles calculations and a thermodynamic assessment

scholarly article

Spectroscopic and Ab Initio Characterization of the [ReH9]2-Ion

scientific article published on 01 December 2006

Spin Singlet Formation in MgTi2O4: Evidence of a Helical Dimerization Pattern

scientific article published in Physical Review Letters

Stabilization of 3d Transition Metal Hydrido Complexes in SrH2Mg2[Co(I)H5], BaH2Mg5[Co(-I)H4]2, and RbH2Mg5[Co(-I)H4 Ni(0)H4] via Easily Polarizable Hydride Ligands

scientific article published on 18 March 2016

Strong physisorption site for H2 in K- and Li-doped porous carbons

scientific article published on 01 December 2008

Structural compression and vibrational properties of Bi12SiO20 sillenite from experiment and theory

scientific article

Structural phase transitions in malononitrile, CH2(CN)2: crystal structure of the δ phase by neutron powder diffraction, and ab initio calculations of the structures and phonons of the α and δ phases

scientific article published on 20 March 2019

Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study

scientific article

Structure and spectroscopy of CuH prepared via borohydride reduction

scientific article published on 7 November 2015

Structure determination of adsorbed hydrogen on a real catalyst

scientific article published on 05 March 2010

Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate.

scientific article

Surface complexation of Pb(II) by hexagonal birnessite nanoparticles

scholarly article

Terascale materials modelling on high performance system HPCx

The ab initio study of the stability of low temperature Al/Si ordered albite, NaAlSi3O8

scholarly article in American Mineralogist, vol. 85 no. 11-12, November 2000

The effect of molecular vibrations on calculated second virial coefficients

The high resolution inelastic neutron scattering spectrum of ammonium fluoride

scientific article published on 15 September 2005

The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite

article

The kinetics and mechanism of MgO dissolution

The structure and orientational disorder in solidn-butane by neutron powder diffraction

The structure of interlayer water in a hydrated 2:1 clay

Theoretical infrared absorption coefficient of OH groups in minerals

scholarly article in American Mineralogist, vol. 93 no. 5-6, May 2008

Theory of momentum-resolved phonon spectroscopy in the electron microscope

scholarly article in Physical Review B, vol. 99 no. 9, March 2019

Time and Frequency Resolved Hydrogen Dynamics in deuterated LiBH4

Topological triplon modes and bound states in a Shastry–Sutherland magnet

article by P. A. McClarty et al published 8 May 2017 in Nature Physics

Transition metal incorporation into mackinawite (tetragonal FeS)

scholarly article in American Mineralogist, vol. 100 no. 7, July 2015

Two-dimensional Cs-vacancy superstructure in iron-based superconductorCs0.8Fe1.6Se2 ⬇️

scholarly article by D. G. Porter et al published 30 April 2015 in Physical Review B

Understanding the trends in transition metal sorption by vacancy sites in birnessite

scholarly article

Variational density-functional perturbation theory for dielectrics and lattice dynamics

article

Vibrational properties ofRe3Nfrom experiment and theory

article

Vibrational spectroscopy of a compound with a CS7ring

Viscosity and stress autocorrelation function in supercooled water: a molecular dynamics study

article

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython.

scientific article

Water chemisorption and reconstruction of the MgO surface

scientific article published on 01 October 1995

Zinc surface complexes on birnessite: A density functional theory study

scholarly article

List of works by Keith Refson

3D Imaging of the Fermi Surface by Thermal Diffuse Scattering

A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane

A first-principles study of the vibrational properties of crystalline tetracene under pressure

A local Fock-exchange potential in Kohn-Sham equations ⬇️

A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential

Ab Initio Computational Crystallography of 2:1 Clay Minerals: 1. Pyrophyllite-1Tc

Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.

Ab initiolattice dynamics and thermal diffuse scattering in CaTiSiO5

Ag–Ag dispersive interaction and physical properties ofAg3Co(CN)6 ⬇️

An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening

An ab initio study of the compressional behavior of forsterite

Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations

Assignment of Metal–Ligand Modes in Pt(II) Diimine Complexes Relevant to Solar Energy Conversion

Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic-DFT.

Assignment of the vibrational spectra of lithium hydroxide monohydrate, LiOH·H2O

Characterization of Hydrous Palladium Oxide: Implications for Low-Temperature Carbon Monoxide Oxidation

Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2”

Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT

Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment

Computer simulation of interlayer water in 2:1 clays

Correlations in the plastic crystal phase of n-butane

Defect-Induced Photoconductivity in Layered Manganese Oxides: A Density Functional Theory Study

Density functional theory in the solid state

Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through Ab Initio Calculations

Diffuse scattering in metallic tin polymorphs

Diffusion in Li2O studied by non-equilibrium molecular dynamics for 873 < T/K < 1603

Diffusion mechanism in the sodium-ion battery material sodium cobaltate

Dimer-mediated cation diffusion in the stoichiometric ionic conductor Li3N.

Discussion: Nuclear Quantum Dynamics - Protons and Beyond

Dispersion Relation of an OH-Stretching Vibration from Inelastic X-Ray Scattering

Dynamics of a Highly Charged Ion in Aqueous Solutions: MD Simulations of Dilute CrCl3Aqueous Solutions Using Interaction Potentials Based on the Hydrated Ion Concept

Earth science. Core beliefs

Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: an Ab Initio Molecular Dynamics Study.

Effect of H-bond topology on the lifetimes of cagelike water clusters immersed in liquid water and the probability distribution of these lifetimes: Implications for hydrate nucleation mechanisms

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

Emergence of Crystal-like Atomic Dynamics in Glasses at the Nanometer Scale

Estimating Thermodynamic Properties by Molecular Dynamics Simulations: The Properties of Fluids at High Pressures and Temperatures

Evidence for Hydrogen Transport in Deuterated LiBH 4 from Raman-Scattering Measurements and First-Principles Calculations

Evidence for hydrogen transport in deuteratedLiBH4from low-temperature Raman-scattering measurements and first-principles calculations

Experimental evidence for the structural models of Re2N and Re2C from micro-Raman spectroscopy

Experimental evidence of librational vibrations determining the stability of calcium borohydride

Ferroelectric behaviour in solid croconic acid using neutron scattering and first-principles density functional theory

Ferroelectric soft mode of polarZnTiO3investigated by Raman spectroscopy at high pressure

Finite-size effect at both high and low temperatures in molecular dynamics calculations of the self-diffusion coefficient and viscosity of liquid silica

First principles methods using CASTEP

Framework flexibility and the negative thermal expansion mechanism of copper(I) oxideCu2O ⬇️

High pressure elasticity of FeCO 3 -MgCO 3 carbonates

High-pressure crystal structure prediction of calcium borohydride using density functional theory

High-pressure properties of diaspore, AlO(OH)

Hopping Time Scales and the Phonon-Liquid Electron-Crystal Picture in Thermoelectric Copper Selenide

How the Surface Structure Determines the Properties of CuH

Hydrogen Bonding in the Organic Ferroelectric Croconic Acid: Insights from Experiment and First-Principles Modelling

Inelastic incoherent neutron scattering study of the molecular properties of pure hydrogen peroxide and its water mixtures of different concentration

Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements

Interlayer Molecular Structure and Dynamics in Li-, Na-, and K-Montmorillonite-Water Systems

Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi 2 O 5

Lattice dynamics and elasticity of SrCO3

Lattice dynamics of stishovite from powder inelastic X-ray scattering

Lattice dynamics ofα-cristobalite and the Boson peak in silica glass ⬇️

Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms

Local Atomic Order and Infrared Spectra of Biogenic Calcite

Local Atomic Order and Infrared Spectra of Biogenic Calcite

Local atomic order and infrared spectra of biogenic calcite

Magnetic ordering in tetragonal FeS: Evidence for strong itinerant spin fluctuations

Many-body renormalization of forces in f -electron materials

Mechanism of enhancement of ferroelectricity of croconic acid with temperature.

Mechanisms of nickel sorption by a bacteriogenic birnessite

Modeling steps and kinks on the surface of calcite

Moldy: a portable molecular dynamics simulation program for serial and parallel computers

Molecular (and Lattice) Dynamics to Analyse Neutron Scattering Experiments 2016—MDANSE2016

Molecular Dynamics Simulation of Water Mobility in Magnesium-Smectite Hydrates

Molecular dynamics investigation of the disordered crystal structure of hexagonal LiBH4

Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO

Molecular dynamics simulation of solid n-butane

Molecular dynamics simulations on a parallel computer plastic crystals and related systems

Molecular dynamics studies of the condensed phases of n-butane and their transitions

Molecular dynamics studies of the condensed phases of n-butane and their transitions