List of works - Jonathan M Skelton

A chemometric study of ageing in lead-based paints.

scientific article published on 15 July 2015

A general forcefield for accurate phonon properties of metal-organic frameworks ⬇️

scientific article published on 12 October 2016

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

scientific article published on 27 November 2017

Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials

scientific article

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

scientific article published on 05 May 2020

Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide

article published in the Proceedings of the National Academy of Sciences of the United States of America

Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions

scientific article published on 10 August 2016

Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites

scientific article published on 01 January 2020

Band Alignments, Valence Bands, and Core Levels in the Tin Sulfides SnS, SnS2, and Sn2S3: Experiment and Theory

Chemical and Lattice Stability of the Tin Sulfides

scientific article

Computational Screening of All Stoichiometric Inorganic Materials

scientific article

Computational materials design of crystalline solids

scientific article

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

scientific article published on 4 December 2017

Crystal structure optimisation using an auxiliary equation of state ⬇️

scientific article published in November 2015

Design of a Nanoscale, CMOS-Integrable, Thermal-Guiding Structure for Boolean-Logic and Neuromorphic Computation.

scientific article published on 7 December 2016

Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite ⬇️

article by Alexander N. Beecher et al published 5 October 2016 in ACS Energy Letters

Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites.

scientific article published on 27 June 2016

Dynamics of chemical bond: general discussion

scientific article published on 01 January 2015

Electronic and optical properties of single crystal SnS2: an earth-abundant disulfide photocatalyst

article published in 2016

Electronic excitations in molecular solids: bridging theory and experiment

scientific article

Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra.

scientific article

Experimental and Theoretical Investigation for the Level of Conjugation in Carbazole-Based Precursors and Their Mono-, Di-, and Polynuclear Pt(II) Complexes

scientific article published on 10 June 2016

Exploring Structure-Property Relationships of Silver 4-(Phenylethynyl)pyridine Complexes

Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66 ⬇️

scientific article

Guest-cage atomic interactions in a clathrate-based phase-change material

scientific article published on 23 December 2013

Highly Anisotropic Thermal Transport in LiCoO2

scientific article published on 05 September 2019

Highly Anisotropic Thermal Transport in LiCoO2

Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic–Inorganic Perovskite [CH3NH3]PbBr3

Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites: first-principles modelling

scientific article published on 05 January 2021

Impact of the Alkyne Substitution Pattern and Metalation on the Photoisomerization of Azobenzene-Based Platinum(II) Diynes and Polyynes

scientific article published on 18 October 2016

In silico optimization of phase-change materials for digital memories: a survey of first-row transition-metal dopants for Ge₂Sb₂Te₅.

scientific article

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

scientific article

Intrinsic Flexibility of the EMT Zeolite Framework under Pressure

scientific article published on 12 February 2019

Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide ⬇️

scholarly article in Physical Review B, vol. 92 no. 14, October 2015

Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport.

scientific article

Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour

Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy

article

Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal-Organic Framework.

scientific article published on 13 July 2017

Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor

Monitoring photo-induced population dynamics in metastable linkage isomer crystals: a crystallographic kinetic study of [Pd(Bu4dien)NO2]BPh4.

scientific article published on 8 February 2018

Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diiso-propyl-1,2,4-triazolato-κ2N1:N2)trigold(I) under high pressure

scientific article

Phase stability and transformations in the halide perovskiteCsSnI3

scholarly article in Physical Review B, vol. 91 no. 14, April 2015

Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory ⬇️

scholarly article in Physical Review B, vol. 94 no. 22, December 2016

Photocrystallographic Studies on Transition Metal Nitrito Metastable Linkage Isomers: Manipulating the Metastable State

scientific article published on 27 March 2019

Room Temperature Metallic Conductivity in a Metal–Organic Framework Induced by Oxidation

scientific article published on 04 October 2019

SMACT: Semiconducting Materials by Analogy and Chemical Theory

Solid-state chemistry of glassy antimony oxides ⬇️

scholarly article by Chang-Eun Kim et al published 2015 in Journal of Materials Chemistry C

Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I).

scientific article

Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics.

scientific article published on 28 August 2015

Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors ⬇️

Surfactant-free coating of thiols on gold nanoparticles using sonochemistry: a study of competing processes

scientific article published on 27 March 2014

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles

scholarly article in Physical Review B, vol. 89 no. 20, May 2014

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

Time and Space resolved Methods: general discussion

scientific article

Two Is Better than One? Investigating the Effect of Incorporating Re(CO)<sub>3</sub>Cl Side Chains into Pt(II) Diynes and Polyynes

scientific article published on 31 December 2020

Ultrafast Nanoscale Phase-Change Memory Enabled By Single-Pulse Conditioning

scientific article published on 03 December 2018

Ultrafast phase-change logic device driven by melting processes

scientific article

Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

article published in 2015

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

scientific article published on 31 October 2019

List of works by Jonathan M Skelton

A chemometric study of ageing in lead-based paints.

A general forcefield for accurate phonon properties of metal-organic frameworks ⬇️

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

Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials

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

Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide

Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions

Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites

Band Alignments, Valence Bands, and Core Levels in the Tin Sulfides SnS, SnS2, and Sn2S3: Experiment and Theory

Chemical and Lattice Stability of the Tin Sulfides

Computational Screening of All Stoichiometric Inorganic Materials

Computational materials design of crystalline solids

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

Crystal structure optimisation using an auxiliary equation of state ⬇️

Design of a Nanoscale, CMOS-Integrable, Thermal-Guiding Structure for Boolean-Logic and Neuromorphic Computation.

Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite ⬇️

Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites.

Dynamics of chemical bond: general discussion

Electronic and optical properties of single crystal SnS2: an earth-abundant disulfide photocatalyst

Electronic excitations in molecular solids: bridging theory and experiment

Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]

Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra.

Experimental and Theoretical Investigation for the Level of Conjugation in Carbazole-Based Precursors and Their Mono-, Di-, and Polynuclear Pt(II) Complexes

Exploring Structure-Property Relationships of Silver 4-(Phenylethynyl)pyridine Complexes

Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66 ⬇️

Guest-cage atomic interactions in a clathrate-based phase-change material

Highly Anisotropic Thermal Transport in LiCoO2

Highly Anisotropic Thermal Transport in LiCoO2

Highly Anisotropic Thermal Transport in LiCoO2

Highly Anisotropic Thermal Transport in LiCoO2

Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic–Inorganic Perovskite [CH3NH3]PbBr3

Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites: first-principles modelling

Impact of the Alkyne Substitution Pattern and Metalation on the Photoisomerization of Azobenzene-Based Platinum(II) Diynes and Polyynes

In silico optimization of phase-change materials for digital memories: a survey of first-row transition-metal dopants for Ge₂Sb₂Te₅.

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

Intrinsic Flexibility of the EMT Zeolite Framework under Pressure

Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide ⬇️

Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport.

Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour

Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy

Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal-Organic Framework.

Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor

Monitoring photo-induced population dynamics in metastable linkage isomer crystals: a crystallographic kinetic study of [Pd(Bu4dien)NO2]BPh4.

Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diiso-propyl-1,2,4-triazolato-κ2N1:N2)trigold(I) under high pressure

Phase stability and transformations in the halide perovskiteCsSnI3

Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory ⬇️

Photocrystallographic Studies on Transition Metal Nitrito Metastable Linkage Isomers: Manipulating the Metastable State

Room Temperature Metallic Conductivity in a Metal–Organic Framework Induced by Oxidation

SMACT: Semiconducting Materials by Analogy and Chemical Theory

Solid-state chemistry of glassy antimony oxides ⬇️

Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I).

Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics.

Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors ⬇️

Surfactant-free coating of thiols on gold nanoparticles using sonochemistry: a study of competing processes

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles

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

Time and Space resolved Methods: general discussion

Two Is Better than One? Investigating the Effect of Incorporating Re(CO)<sub>3</sub>Cl Side Chains into Pt(II) Diynes and Polyynes

Ultrafast Nanoscale Phase-Change Memory Enabled By Single-Pulse Conditioning

Ultrafast phase-change logic device driven by melting processes

Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications