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List of works by Aron Walsh

A Simple and Non-Destructive Method for Assessing the Incorporation of Bipyridine Dicarboxylates as Linkers within Metal-Organic Frameworks

scientific article published on 25 January 2016

A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy

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

scientific article published on 12 October 2016

A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn2TiO4 from computational chemistry

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

scientific article published on 27 November 2017

A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7

A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide

A universal chemical potential for sulfur vapours† †Electronic supplementary information (ESI) available: Tabulated free energy and enthalpy data. Additional data and code available in external repositories with DOI: 10.5281/zenodo.28536; DOI: 10.60 ⬇️

scientific article

Ab initio thermodynamic model of Cu2ZnSnS4 ⬇️

Absorbate-induced piezochromism in a porous molecular crystal

scientific article published on 2 March 2015

Abundance of CuZn + SnZn and 2CuZn + SnZn defect clusters in kesterite solar cells

Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications

article

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

scientific article published in Physical Review Letters

Accumulation of Deep Traps at Grain Boundaries in Halide Perovskites

Accumulation of Deep Traps at Grain Boundaries in Halide Perovskites

scientific article

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

Advances in computational studies of energy materials

scientific article published on July 2010

An Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic-Inorganic Perovskite

scientific article published on 20 June 2018

An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions

scholarly article in Physical Review B, vol. 93 no. 14, April 2016

Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

Anharmonic Origin of Giant Thermal Displacements in the Metal–Organic Framework UiO-67

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

Assessment of Hybrid Organic-Inorganic Antimony Sulfides for Earth-Abundant Photovoltaic Applications

scientific article published in December 2015

Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites

scientific article published on 01 January 2020

Assessment of polyanion (BF4− and PF6−) substitutions in hybrid halide perovskites

Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

Atomistic origins of high-performance in hybrid halide perovskite solar cells ⬇️

scientific article published on 7 April 2014

Atomistic origins of the phase transition mechanism in Ge2Sb2Te5

Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds

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

Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals

Band alignment of rutile and anatase TiO2 ⬇️

scientific article published on July 7, 2013

Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3

Band energy control of molybdenum oxide by surface hydration

scholarly article by Keith T. Butler et al published 7 December 2015 in Applied Physics Letters

Band structure engineering of multinary chalcogenide topological insulators

scholarly article in Physical Review B, vol. 83 no. 24, June 2011

Bandgap engineering of ZnSnP2 for high-efficiency solar cells

Bismuth oxyhalides: synthesis, structure and photoelectrochemical activity

Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal-Organic Framework

scholarly article by Manuel Souto et al published 22 August 2018 in Journal of the American Chemical Society

Buckeridgeet al.Reply:

scientific article published in Physical Review Letters

CO2 Photoreduction: Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst (Adv. Sci. 22/2019)

Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?

scientific article (publication date: 11 November 2016)

Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite

article

CarrierCapture.jl: Anharmonic Carrier Capture

scientific article published on 12 March 2020

Catalysis in MOFs: general discussion

scientific article

Catalytic Amine Oxidation under Ambient Aerobic Conditions: Mimicry of Monoamine Oxidase B

scientific article published on 18 June 2015

Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvalene-Based Microporous Metal–Organic Frameworks

article

Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal-organic framework

scientific article published on 18 September 2019

Charting a course for chemistry

scientific article published on 01 April 2019

Chemical and Lattice Stability of the Tin Sulfides

scientific article

Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2

Chemical principles for electroactive metal–organic frameworks

Chemical principles underpinning the performance of the metal-organic framework HKUST-1.

scientific article

Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers

scientific article

Competing Defect Mechanisms and Hydrogen Adsorption on Li-Doped MgO Low Index Surfaces: A DFT+U Study

Compositional control of pore geometry in multivariate metal–organic frameworks: an experimental and computational study

article

Compositional dependence of structural and electronic properties of Cu2ZnSn(S,Se)4alloys for thin film solar cells

article

Computational Screening of All Stoichiometric Inorganic Materials

scientific article

Computational materials design of crystalline solids

scientific article

Computational screening of structural and compositional factors for electrically conductive coordination polymers

article

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

scientific article published on 4 December 2017

Conductive metal-organic frameworks and networks: fact or fantasy?

scientific article published on October 2012

Control of the band-gap states of metal oxides by the application of epitaxial strain: The case of indium oxide

scholarly article in Physical Review B, vol. 83 no. 16, April 2011

Correction to Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties.

scientific article published on 4 May 2017

Correction to “Identification of Killer Defects in Kesterite Thin-Film Solar Cells”

scholarly article published in ACS Energy Letters

Correction: A universal chemical potential for sulfur vapours

scientific article (publication date: 19 October 2016)

Corrigendum: The dynamics of methylammonium ions in hybrid organic-inorganic perovskite solar cells.

scientific article published on 20 July 2015

Critical Role of Water in Defect Aggregation and Chemical Degradation of Perovskite Solar Cells

scientific article published on 12 April 2018

Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides

Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides

Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights

Crystal electron binding energy and surface work function control of tin dioxide

scholarly article in Physical Review B, vol. 89 no. 11, March 2014

Crystal structure and defect reactions in the kesterite solar cell absorber Cu[sub 2]ZnSnS[sub 4] (CZTS): Theoretical insights

article published in 2011

Crystal structure optimisation using an auxiliary equation of state ⬇️

scientific article published in November 2015

Cubic Perovskite Structure of Black FormamidiniumLead Iodide, α-[HC(NH2)2]PbI3, at 298 K.

scientific article published on 4 August 2015

DFT investigation into the underperformance of sulfide materials in photovoltaic applications

Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning

scholarly article by Daniel W. Davies et al published 4 September 2019 in Chemistry of Materials

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

scholarly article published 18 April 2019

Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

article by J. Buckeridge et al published 25 May 2018 in Physical Review Materials

Defect Processes in a PbS Metal Organic Framework: A Quantum-Confined Hybrid Semiconductor

article

Defect chemistry of Ti and Fe impurities and aggregates in Al2O3

Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4

Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study

article published in 2010

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

scientific article published on 02 January 2020

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend

Designing porous electronic thin-film devices: band offsets and heteroepitaxy

scientific article published on 16 June 2017

Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals ⬇️

scientific article published in Physical Review Letters

Determination of the Poisson ratio of (001) and (111) oriented thin films ofIn2O3by synchrotron-based x-ray diffraction

scholarly article in Physical Review B, vol. 84 no. 23, December 2011

Dielectric and ferroic properties of metal halide perovskites

Dielectric response of Fe2O3 crystals and thin films

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

Donor and acceptor characteristics of native point defects in GaN

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

Dynamic symmetry breaking and spin splitting in metal halide perovskites

scholarly article in Physical Review B, vol. 98 no. 8, August 2018

Dynamical response and instability in ceria under lattice expansion

scholarly article in Physical Review B, vol. 87 no. 21, June 2013

Effect of Cr substitution on the electronic structure ofCuAl1−xCrxO2

scholarly article in Physical Review B, vol. 79 no. 3, January 2009

Effect of oxygen deficiency on the excited state kinetics of WO and implications for photocatalysis

scholarly article by Michael Sachs et al published 14 June 2019 in Chemical Science

Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic-inorganic PbS solids

scientific article published in 2011

Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design

scientific article published on 27 March 2017

Electrodeposited Aluminum-Doped α-Fe2O3Photoelectrodes: Experiment and Theory

scholarly article by Alan Kleiman-Shwarsctein et al published 26 January 2010 in Chemistry of Materials

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

scientific article

Electron and hole stability in GaN and ZnO

scientific article published on 03 August 2011

Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?

Electronic Origins of Structural Distortions in Post-Transition Metal Oxides: Experimental and Theoretical Evidence for a Revision of the Lone Pair Model

scientific article

Electronic Structure and Defect Physics of Tin Sulfides: SnS,Sn2S3, andSnS2

Electronic Structures of Antimony Oxides

scholarly article by Jeremy P. Allen et al published 8 July 2013 in Journal of Physical Chemistry C

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

article published in 2016

Electronic and structural properties of the surfaces and interfaces of indium oxide

scholarly article published 2011

Electronic chemical potentials of porous metal-organic frameworks ⬇️

scientific article

Electronic excitations in molecular solids: bridging theory and experiment

scientific article

Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors

scholarly article in Physical Review B, vol. 87 no. 12, March 2013

Electronic origins of photocatalytic activity in d0 metal organic frameworks

scientific article published on 29 March 2016

Electronic structure and band alignment of zinc nitride, Zn3N2

scholarly article in RSC Advances, vol. 4 no. 7, 2014

Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys

scholarly article in Physical Review B, vol. 77 no. 24, June 2008

Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in theB3,B4, andB8 structures

scholarly article in Physical Review B, vol. 79 no. 24, June 2009

Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI andI-III-VI2compounds

scholarly article in Physical Review B, vol. 79 no. 16, April 2009

Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks

article

Electronic structure modulation of metal-organic frameworks for hybrid devices

scientific article

Electronic structure of CuCrO2 thin films grown on Al2O3(001) by oxygen plasma assisted molecular beam epitaxy

Electronic structure of theαandδphases ofBi2O3: A combinedab initioand x-ray spectroscopy study

scholarly article by Aron Walsh et al published 7 June 2006 in Physical Review B

Electronic structure ofIn2O3and Sn-dopedIn2O3by hard x-ray photoemission spectroscopy

scholarly article in Physical Review B, vol. 81 no. 16, April 2010

Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory

scientific article

Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study

Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion

scientific article

Electronic, structural, and magnetic effects of 3d transition metals in hematite

Embrace your defects

Emerging inorganic solar cell efficiency tables (Version 1)

scholarly article published 30 July 2019

Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2

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

Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu- and Ag-Based Kesterite Compounds

Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization

scientific article published on 15 July 2013

Enhanced Charge Transport in 2D Perovskites via Fluorination of Organic Cation

scientific article published on 27 March 2019

Erratum: Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [Phys. Rev. B82, 195203 (2010)]

scholarly article published in Physical Review B

Evolutionary structure prediction and electronic properties of indium oxide nanoclusters

scientific article published on 05 July 2010

Experimental and density-functional study of the electronic structure ofIn4Sn3O12

scholarly article in Physical Review B, vol. 81 no. 8, February 2010

Experimental and theoretical optical properties of methylammonium lead halide perovskites.

scientific article published on 19 October 2015

Experimental and theoretical study of the electronic structure of HgO andTl2O3

scholarly article in Physical Review B, vol. 71 no. 23, June 2005

Experimental and theoretical study of the electronic structures of α-PbO and β-PbO2

Ferroelectric materials for solar energy conversion: photoferroics revisited ⬇️

Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching

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

scientific article

Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide

scholarly article in Physical Review B, vol. 83 no. 22, June 2011

From kesterite to stannite photovoltaics: Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy

Frontier Orbital Engineering of Metal-Organic Frameworks with Extended Inorganic Connectivity: Porous Alkaline-Earth Oxides

scientific article published on 7 June 2016

Giant Electron-Phonon Coupling and Deep Conduction Band Resonance in Metal Halide Double Perovskite

article published in 2018

Group-IIIA versus IIIB delafossites: Electronic structure study

scholarly article in Physical Review B, vol. 80 no. 3, July 2009

H-Center and V-Center Defects in Hybrid Halide Perovskites

Halide Perovskite Heteroepitaxy: Bond Formation and Carrier Confinement at the PbS–CsPbBr3 Interface

Heterogeneous catalytic hydrogenation of CO2 by metal oxides: defect engineering - perfecting imperfection

scientific article published on 21 June 2017

Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH]NaCrAl(HCOO) (x = 0, 0.025 and 0.5)

Heterometallic perovskite-type metal–organic framework with an ammonium cation: structure, phonons, and optical response of [NH4]Na0.5CrxAl0.5−x(HCOO)3 (x = 0, 0.025 and 0.5)

Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst

scientific article published on 04 October 2019

Highly Anisotropic Thermal Transport in LiCoO2

scientific article published on 05 September 2019

Highly Anisotropic Thermal Transport in LiCoO2

Highly Anisotropic Thermal Transport in LiCoO2

Highly Anisotropic Thermal Transport in LiCoO2

How Strong Is the Hydrogen Bond in Hybrid Perovskites?

scientific article published on 8 December 2017

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

Identification of Killer Defects in Kesterite Thin-Film Solar Cells

Identification of Lone-Pair Surface States on Indium Oxide

Identification of critical stacking faults in thin-film CdTe solar cells

Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materials

scholarly article in Physical Review B, vol. 99 no. 8, February 2019

In situ observation of picosecond polaron self-localisation in α-FeO photoelectrochemical cells

scientific article published on 03 September 2019

Indirect to direct bandgap transition in methylammonium lead halide perovskite

Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties

scientific article published on 16 March 2017

Influence of the Anion on Lone Pair Formation in Sn(II) Monochalcogenides: A DFT Study

scientific article published on 01 October 2005

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

scientific article

Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites

Inorganic materials: The quest for new functionality

scientific article published on 01 April 2015

Insights into the structure of the stable and metastable(GeTe)m(Sb2Te3)ncompounds

scholarly article in Physical Review B, vol. 78 no. 22, December 2008

Instilling defect tolerance in new compounds

scientific article

Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides

Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI.

scientific article published on 10 March 2016

Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3 *

Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6

Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6

scientific article published on 24 April 2019

Intrinsic point defects and complexes in the quaternary kesterite semiconductorCu2ZnSnS4

scholarly article in Physical Review B, vol. 81 no. 24, June 2010

Introducing k-point parallelism into VASP

Investigation of Charge-Transfer Interactions Induced by Encapsulating Fullerene in a Mesoporous Tetrathiafulvalene-Based Metal-Organic Framework

Ionic transport in hybrid lead iodide perovskite solar cells

scientific article

Is iron unique in promoting electrical conductivity in MOFs?

scientific article

Is the Cu/Zn Disorder the Main Culprit for the Voltage Deficit in Kesterite Solar Cells?

Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4

Lattice Compression Increases the Activation Barrier for Phase Segregation in Mixed-Halide Perovskites

scientific article published on 01 September 2020

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

Lattice strain causes non-radiative losses in halide perovskites

Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study

scholarly article in Physical Review B, vol. 91 no. 8, February 2015

Ligand design for long-range magnetic order in metal-organic frameworks

scientific article

Limits to Doping of Wide Band Gap Semiconductors

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

Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways

article published in 2016

Lone-pair effect on carrier capture in Cu2ZnSnS4 solar cells

Low-dimensional formamidinium lead perovskite architectures via controllable solvent intercalation

article by Mingue Shin et al published 2019 in Journal of Materials Chemistry C

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

article

MOFs modeling and theory: general discussion

scientific article

Machine learning for molecular and materials science

scientific article published in Nature

Magnetic coupling in a hybrid Mn(ii) acetylene dicarboxylate.

scientific article published on 29 November 2016

Magnetic properties of Fe2GeMo3N; an experimental and computational study

Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics

scholarly article by Katrine L. Svane et al published 2015 in Journal of Materials Chemistry C

Materials discovery by chemical analogy: role of oxidation states in structure prediction

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

Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials ⬇️

scholarly article in Physical Review B, vol. 94 no. 18, November 2016

Microscopic origin of the optical processes in blue sapphire

scientific article published in June 2013

Microscopic origins of electron and hole stability in ZnO ⬇️

scientific article published on February 15, 2011

Million-Fold Electrical Conductivity Enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O).

scientific article published on 6 May 2015

Modeling the dielectric constants of crystals using machine learning

scientific article published on 01 July 2020

Modular design of SPIRO-OMeTAD analogues as hole transport materials in solar cells

scientific article published on 01 May 2015

Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells ⬇️

Multi-component transparent conducting oxides: progress in materials modelling

scientific article published on 03 August 2011

N incorporation and associated localized vibrational modes in GaSb

scholarly article in Physical Review B, vol. 89 no. 1, January 2014

Nanocrystals of Cesium Lead Halide Perovskites (CsPbX₃, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut

scientific article published on 2 February 2015

Nature of electronic states at the Fermi level of metallicβ−PbO2revealed by hard x-ray photoemission spectroscopy

scholarly article in Physical Review B, vol. 75 no. 15, April 2007

Nature of the Band Gap and Origin of the Conductivity ofPbO2Revealed by Theory and Experiment

scientific article published in Physical Review Letters

Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy

scientific article

New directions in gas sorption and separation with MOFs: general discussion

scientific article

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

On the involvement of the shallow core 5d level in the bonding in HgO

article by Per-Anders Glans et al published November 2004 in Chemical Physics Letters

On the problem of cluster structure diversity and the value of data mining

scientific article

One-dimensional Magnus-type platinum double salts

scientific article

One-dimensional embedded cluster approach to modeling CdS nanowires.

scientific article published in September 2013

Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing

Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors

Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

article published in 2018

Organised chaos: entropy in hybrid inorganic-organic systems and other materials

scientific article

Origin of antiferromagnetism in CoO: A density functional theory study

Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen

Origin of electronic and optical trends in ternaryIn2O3(ZnO)ntransparent conducting oxides(n=1,3,5): Hybrid density functional theory calculations

scholarly article in Physical Review B, vol. 79 no. 7, February 2009

Origins of band-gap renormalization in degenerately doped semiconductors

scholarly article in Physical Review B, vol. 78 no. 7, August 2008

Oxidation of GaN: An ab initio thermodynamic approach

scholarly article in Physical Review B, vol. 88 no. 16, October 2013

Oxidation states and ionicity

Oxygen interstitial structures in close-packed metal oxides

PbO2: from semi-metal to transparent conducting oxide by defect chemistry control

scientific article published in January 2013

Performance-limiting nanoscale trap clusters at grain junctions in halide perovskites

scientific article published on 15 April 2020

Perovskite-Inspired Materials for Photovoltaics and Beyond - From Design to Devices

scientific article published on 01 December 2020

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

Perspective: Theory and simulation of hybrid halide perovskites.

scientific article published in June 2017

Phase Stability of the Earth-Abundant Tin Sulfides SnS, SnS2, and Sn2S3

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

Photocatalytic Carbon Dioxide Reduction with Rhodium-based Catalysts in Solution and Heterogenized within Metal-Organic Frameworks

scientific article published on 22 January 2015

Photostimulated Reduction Processes in a Titania Hybrid Metal-Organic Framework

article

Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide

article published in 2009

Physical chemistry of hybrid perovskite solar cells

scientific article published in October 2016

Point defect engineering in thin-film solar cells

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite

scientific article published on 7 November 2015

Polymorphism in Bismuth Stannate: A First-Principles Study

scholarly article by Aron Walsh & Graeme W. Watson published October 2007 in Chemistry of Materials

Polymorphism of indium oxide: Materials physics of orthorhombic In2O3

scholarly article by Aron Walsh & David Scanlon published 9 October 2013 in Physical Review B

Polymorphism of the azobenzene dye compound methyl yellow

article by Dyanne L. Cruickshank et al published 2016 in CrystEngComm

Potential energy landscapes for anion Frenkel-pair formation in ceria and india

Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting

scientific article

Prediction of electron energies in metal oxides

scientific article

Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN

Prediction on the existence and chemical stability of cuprous fluoride

Preface for Special Topic: Earth abundant materials in solar cells

Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic-Inorganic Halide Perovskites

scientific article

Probing the ionic defect landscape in halide perovskite solar cells

scientific article published on 30 November 2020

Publisher's Note: “Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing” [Appl. Phys. Lett. 113, 212103 (2018)]

Quantifying Thermal Disorder in Metal-Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites

scientific article published on 12 December 2016

Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells

Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources

Quick-start guide for first-principles modelling of semiconductor interfaces

Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites

scientific article published on 4 September 2015

Realistic Surface Descriptions of Heterometallic Interfaces: The Case of TiWC Coated in Noble Metals

scientific article published on 28 October 2016

Redox-active metal–organic frameworks for energy conversion and storage

Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials

Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers ⬇️

scholarly article in Physical Review B, vol. 89 no. 15, April 2014

Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells ⬇️

Resonant Raman scattering of ZnSxSe1-x solid solutions: the role of S and Se electronic states

Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

Revisiting the Incorporation of Ti(IV) in UiO-type Metal–Organic Frameworks: Metal Exchange versus Grafting and Their Implications on Photocatalysis

scholarly article by Jara G. Santaclara et al published 19 October 2017 in Chemistry of Materials

Role of Amine–Cavity Interactions in Determining the Structure and Mechanical Properties of the Ferroelectric Hybrid Perovskite [NH3NH2]Zn(HCOO)3

article by Gregor Kieslich et al published 16 December 2015 in Chemistry of Materials

Role of Microstructure in the Electron-Hole Interaction of Hybrid Lead-Halide Perovskites

scientific article published on October 2015

Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells

article

Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks.

scientific article

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

Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites

Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

scientific article published on 06 January 2017

Self-regulation mechanism for charged point defects in hybrid halide perovskites ⬇️

scientific article

Semiconducting oxides

scientific article published on 03 August 2011

Slow Cooling of Hot Polarons in Halide Perovskite Solar Cells.

scientific article published on 23 October 2017

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

Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors

Stability and flexibility of heterometallic formate perovskites with the dimethylammonium cation: pressure-induced phase transitions

scientific article published on 01 February 2019

Stacking-dependent energetics and electronic structure of ultrathin polymorphicV2VI3topological insulator nanofilms ⬇️

scholarly article in Physical Review B, vol. 90 no. 7, August 2014

Status of materials and device modelling for kesterite solar cells

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model

scientific article published on 13 June 2011

Strontium migration assisted by oxygen vacancies in SrTiO3from classical and quantum mechanical simulations

scholarly article in Physical Review B, vol. 83 no. 22, June 2011

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells

scientific article published on 18 April 2012

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles

article by Federico Brivio et al published October 2013 in APL Materials

Structural diversity and electronic properties of Cu2SnX3(X=S, Se): A first-principles investigation

scholarly article in Physical Review B, vol. 84 no. 7, August 2011

Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations

scholarly article in Physical Review B, vol. 76 no. 16, October 2007

Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory

scholarly article by Aron Walsh & Richard Catlow published 2010 in Journal of Materials Chemistry

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

Suppression of phase transitions and glass phase signatures in mixed cation halide perovskites

scientific article published on 09 October 2020

Surface Energies Control the Self-Organization of Oriented In2O3Nanostructures on Cubic Zirconia

scientific article published on 01 September 2010

Surface Sensitivity in Lithium-Doping of MgO:  A Density Functional Theory Study with Correction for on-Site Coulomb Interactions

Surface oxygen vacancy origin of electron accumulation in indium oxide

scholarly article by Aron Walsh published 27 June 2011 in Applied Physics Letters

Surface structure of In2O3(111) (1×1) determined by density functional theory calculations and low energy electron diffraction

Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys

scholarly article by Muhammad N. Huda et al published 22 June 2009 in Applied Physics Letters

Synthesis, Characterization, and Calculated Electronic Structure of the Crystalline Metal–Organic Polymers [Hg(SC6H4S)(en)]n and [Pb(SC6H4S)(dien)]n

scientific article published on 02 December 2011

Synthesis, Characterization, and Electronic Structure of Single-Crystal SnS, Sn2S3, and SnS2

Taking Control of Ion Transport in Halide Perovskite Solar Cells

Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment

scholarly article by Aron Walsh et al published 2009 in Energy and Environmental Science

The 2019 materials by design roadmap

scientific article published on 01 January 2019

The Organic Secondary Building Unit: Strong Intermolecular π Interactions Define Topology in MIT-25, a Mesoporous MOF with Proton-Replete Channels

scientific article published on 27 February 2017

The Steady Rise of Kesterite Solar Cells

The dynamics of methylammonium ions in hybrid organic-inorganic perovskite solar cells

scientific article published on 29 May 2015

The nature of electron lone pairs in BiVO4

The origin of the stereochemically active Pb(II) lone pair: DFT calculations on PbO and PbS

Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO

scientific article published in Physical Review Letters

Theoretical investigation of atomic and electronic structures ofGa2O3(ZnO)6

scholarly article in Physical Review B, vol. 80 no. 21, December 2009

Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting

scholarly article in Physical Review B, vol. 76 no. 19, November 2007

Theory of ionization potentials of nonmetallic solids

scholarly article in Physical Review B, vol. 95 no. 12, March 2017

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

Thermodynamic Origin of Photoinstability in the CH3NH3Pb(I1-xBrx)3 Hybrid Halide Perovskite Alloy

scientific article

Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry

Thickness dependence of the strain, band gap and transport properties of epitaxial In2O3 thin films grown on Y-stabilised ZrO2(111).

scientific article published on 03 August 2011

Three-electron two-centred bonds and the stabilisation of cationic sulfur radicals

Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF.

scientific article published on 27 August 2014

Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite.

scientific article published on 16 May 2017

Tunable trimers: using temperature and pressure to control luminescent emission in gold(I) pyrazolate-based trimers

scientific article

Ultra-thin oxide films for band engineering: design principles and numerical experiments

Ultrafast carrier dynamics in BiVO4 thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrations

article

Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis

Vacancy defect configurations in the metal-organic framework UiO-66: energetics and electronic structure

Vacancy-Driven Stabilization of the Cubic Perovskite Polymorph of CsPbI3

Vacuum-annealing induces sub-surface redox-states in surfactant-structured α-Fe 2 O 3 photoanodes prepared by ink-jet printing

Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4.

scientific article published on 7 June 2015

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

article published in 2015

Walsh, Da Silva, and Wei Reply:

scientific article published in Physical Review Letters

Water oxidation catalysed by quantum-sized BiVO4

What Is Moving in Hybrid Halide Perovskite Solar Cells? ⬇️

scientific article

Why is lead dioxide metallic?

Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors

scholarly article in Physical Review B, vol. 82 no. 19, November 2010

X-ray spectroscopic study of the electronic structure ofCuCrO2

scholarly article in Physical Review B, vol. 79 no. 7, February 2009

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