Aron Walsh | fatcat!

Given name	Aron
Surname	Walsh

Releases

This creator has contributed to:

2017-05-16	Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite published \| article-journal doi:10.1021/acs.inorgchem.7b00395
2017	Designing porous electronic thin-film devices: band offsets and heteroepitaxy published \| article-journal doi:10.1039/c7fd00019g
2017	Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite published \| article-journal doi:10.1039/c7se00277g
2016	A universal chemical potential for sulfur vapours published \| article-journal doi:10.1039/c5sc03088a
2017	New directions in gas sorption and separation with MOFs: general discussion published \| article-journal doi:10.1039/c7fd90044a
2017	MOFs modeling and theory: general discussion published \| article-journal doi:10.1039/c7fd90045g
2017-09-27	Anharmonic Origin of Giant Thermal Displacements in the Metal–Organic Framework UiO-67 published \| article-journal doi:10.1021/acs.jpcc.7b04757
2017-11-30	Halide Perovskite Heteroepitaxy: Bond Formation and Carrier Confinement at the PbS–CsPbBr3 Interface published \| article-journal doi:10.1021/acs.jpcc.7b10000
2016	Magnetic coupling in a hybrid Mn(ii) acetylene dicarboxylate published \| article-journal doi:10.1039/c6cp06886c
2017-05-04	Correction to Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties published \| article-journal doi:10.1021/acs.chemmater.7b01616
2017	DFT investigation into the underperformance of sulfide materials in photovoltaic applications published \| article-journal doi:10.1039/c7ta00673j
2018-06-22	Point defect engineering in thin-film solar cells published \| article-journal doi:10.1038/s41578-018-0026-7
2017-11-13	Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy published \| article-journal doi:10.1063/1.4993524
2017-03-06	The Organic Secondary Building Unit: Strong Intermolecular π Interactions Define Topology in MIT-25, a Mesoporous MOF with Proton-Replete Channels published \| article-journal doi:10.1021/jacs.6b13176
2017-05-04	Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity published \| article-journal doi:10.1021/acs.jpclett.7b00809
2017-11-03	H-Center and V-Center Defects in Hybrid Halide Perovskites published \| article-journal doi:10.1021/acsenergylett.7b00995
2018	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) published \| article-journal doi:10.1039/c8cp03788d
2017	Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations published \| article-journal doi:10.1021/acs.chemmater.6b03852
2017	Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport published \| article-journal doi:10.1039/c7cp01680h
2015-05-29	The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells published \| article-journal doi:10.1038/ncomms8124
2017	Indirect to direct bandgap transition in methylammonium lead halide perovskite published \| article-journal doi:10.1039/c6ee03474h
2015-06-24	Ionic transport in hybrid lead iodide perovskite solar cells published \| article-journal doi:10.1038/ncomms8497
2019	Dielectric and ferroic properties of metal halide perovskites published \| article-journal doi:10.1063/1.5079633
2019-03-27	Enhanced Charge Transport in 2D Perovskites via Fluorination of Organic Cation published \| article-journal doi:10.1021/jacs.9b00972
2017	Catalysis in MOFs: general discussion published \| article-journal doi:10.1039/c7fd90046e
2016	A general forcefield for accurate phonon properties of metal–organic frameworks published \| article-journal doi:10.1039/c6cp05106e
2018-05-07	Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells published \| article-journal doi:10.1063/1.5028186
2018-06-25	Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN published \| article-journal doi:10.1063/1.5026751
2017	Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor published \| article-journal doi:10.1063/1.4977868
2018	Materials discovery by chemical analogy: role of oxidation states in structure prediction published \| article-journal \| CC-BY doi:10.1039/c8fd00032h
2017	Heterogeneous catalytic hydrogenation of CO2 by metal oxides: defect engineering – perfecting imperfection published \| article-journal doi:10.1039/c7cs00026j
2016-06-20	One-dimensional Magnus-type platinum double salts published \| article-journal doi:10.1038/ncomms11950
2018	Preface for Special Topic: Earth abundant materials in solar cells published \| article-journal doi:10.1063/1.5052266
2016	Ultrafast carrier dynamics in BiVO4 thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrations published \| article-journal doi:10.1039/c6ta07177e
2017-06-14	Perspective: Theory and simulation of hybrid halide perovskites published \| article-journal doi:10.1063/1.4984964
2018-04-12	Critical Role of Water in Defect Aggregation and Chemical Degradation of Perovskite Solar Cells published \| article-journal doi:10.1021/acs.jpclett.8b00406
2015-08-17	Role of microstructure in the electron–hole interaction of hybrid lead halide perovskites published \| article-journal doi:10.1038/nphoton.2015.151
2017-09-18	Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I) published \| article-journal doi:10.1021/acs.jpclett.7b02423
2019	Lattice strain causes non-radiative losses in halide perovskites published \| article-journal doi:10.1039/c8ee02751j
2019	Lone-pair effect on carrier capture in Cu2ZnSnS4 solar cells published \| article-journal \| CC-BY doi:10.1039/c8ta10130b
2018-11-02	Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic–Inorganic Perovskite [CH3NH3]PbBr3 published \| article-journal doi:10.1021/acs.chemmater.8b03164
2017	Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion published \| article-journal doi:10.1039/c7fd90043k
2018	Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure published \| article-journal \| CC-BY doi:10.1039/c7ta11155j
2017	Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2 published \| article-journal doi:10.1039/c7ta00356k
2018-04-05	Correction to "Identification of Killer Defects in Kesterite Thin-Film Solar Cells" published \| article-journal doi:10.1021/acsenergylett.8b00528
2018	Identification of Killer Defects in Kesterite Thin-Film Solar Cells published \| article-journal doi:10.1021/acsenergylett.7b01313
2018	Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure published \| article-journal \| CC-BY doi:10.1039/c7sc03961a
2017-11-27	A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor published \| article-journal doi:10.1038/s41467-017-01941-2
2018-07-17	Taking Control of Ion Transport in Halide Perovskite Solar Cells published \| article-journal doi:10.1021/acsenergylett.8b00764
2017-10-19	Revisiting the Incorporation of Ti(IV) in UiO-type Metal–Organic Frameworks: Metal Exchange versus Grafting and Their Implications on Photocatalysis published \| article-journal doi:10.1021/acs.chemmater.7b03320
2017	Is iron unique in promoting electrical conductivity in MOFs? published \| article-journal doi:10.1039/c7sc00647k
2017	Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks published \| article-journal doi:10.1039/c7tc03150e
2017-07-28	Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal–Organic Framework published \| article-journal doi:10.1021/jacs.7b05742
2017-03-10	The Steady Rise of Kesterite Solar Cells published \| article-journal doi:10.1021/acsenergylett.7b00131
2018-08-07	Giant Electron–Phonon Coupling and Deep Conduction Band Resonance in Metal Halide Double Perovskite published \| article-journal doi:10.1021/acsnano.8b02936
2018	Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites published \| article-journal \| CC-BY doi:10.1039/c7ta09112e
2018-11-19	Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing published \| article-journal doi:10.1063/1.5063793
2017-03-27	Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties published \| article-journal doi:10.1021/acs.chemmater.7b00260
2017-12-11	How Strong Is the Hydrogen Bond in Hybrid Perovskites? published \| article-journal doi:10.1021/acs.jpclett.7b03106
2018-10-01	Oxidation states and ionicity published \| article-journal doi:10.1038/s41563-018-0165-7
2019	Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications published \| article-journal doi:10.1063/1.5053683
2018	Water oxidation catalysed by quantum-sized BiVO4 published \| article-journal doi:10.1039/c8ta08015a
2019-08-29	Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.9741701
2019-10-16	Assessment of Dynamic Structural Instabilities Across 24 Cubic Inorganic Halide Perovskites unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.9976868
2017	Data to accompany the article "Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport" published \| dataset \| CC-BY doi:10.15125/bath-00357
2016	Data for "Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors" published \| dataset \| CC-BY doi:10.15125/bath-00219
2016	Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory" published \| dataset \| CC-BY doi:10.15125/bath-00322
2018-01-31	Data For "Identification Of Killer Defects In Kesterite Thin-Film Solar Cells" published \| dataset \| CC-BY-SA doi:10.5281/zenodo.1162658
2018-01-31	Data For "Identification Of Killer Defects In Kesterite Thin-Film Solar Cells" published \| dataset \| CC-BY-SA doi:10.5281/zenodo.1162659
2018-01-31	Data For "Identification Of Killer Defects In Kesterite Thin-Film Solar Cells" published \| dataset \| CC-BY-SA doi:10.5281/zenodo.1402179
2019-06-10	SMACT: Semiconducting Materials by Analogy and Chemical Theory published \| article \| v2.1 doi:10.5281/zenodo.3242315
2019-02-07	Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching published \| article-journal doi:10.1063/1.5079485
2019	Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations published \| article-journal doi:10.1039/c8ta04812f
2019-05-21	Emerging inorganic solar cell efficiency tables (Version 1) published \| article-journal doi:10.1088/2515-7655/ab2338
2017-04-03	Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design published \| article-journal doi:10.1021/acs.chemmater.7b00464
2018-07-24	Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal–Organic Framework published \| article-journal doi:10.1021/jacs.8b05890
2019-06-10	SMACT: Semiconducting Materials by Analogy and Chemical Theory published \| article-journal \| CC-BY doi:10.21105/joss.01361
2019-06-28	Status of materials and device modelling for kesterite solar cells published \| article-journal doi:10.1088/2515-7655/ab2dda
2019-08-23	Highly Anisotropic Thermal Transport in LiCoO2 unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.8874404.v2
2019-10-16	Assessment of Dynamic Structural Instabilities Across 24 Cubic Inorganic Halide Perovskites unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.9976868.v1
2019-12-03	Descriptors for Electron and Hole Charge Carriers in Metal Oxides unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.11214914
2015	Data for "Solid-state chemistry of glassy antimony oxides" published \| dataset \| CC-BY doi:10.15125/bath-00149
2016	Data for "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions" published \| dataset \| CC-BY doi:10.15125/bath-00258
2019-03-20	Data-driven discovery of photoactive quaternary oxides: dataset published \| dataset \| CC-BY doi:10.5281/zenodo.2600284
2019-03-20	Data-driven discovery of photoactive quaternary oxides: dataset published \| dataset \| CC-BY doi:10.5281/zenodo.2600285
2019-01-31	Lattice Configurations For Cu/ Zn Order-Disorder Transitions In Cu2Zsns4 published \| dataset \| CC-BY doi:10.5281/zenodo.1481748
2019-12-19	Data for "Lone-pair effect on carrier capture in Cu2ZnSnS4 solar cells" published \| dataset \| CC-BY doi:10.5281/zenodo.3585620
2019-05-08	Donor and acceptor characteristics of native point defects in GaN published \| article-journal doi:10.1088/1361-6463/ab2033
2017-03-20	Chemical and Lattice Stability of the Tin Sulfides published \| article-journal doi:10.1021/acs.jpcc.6b12581
2017-10-27	Slow Cooling of Hot Polarons in Halide Perovskite Solar Cells published \| article-journal doi:10.1021/acsenergylett.7b00862
2018-11-06	Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide published \| article-journal doi:10.1073/pnas.1812227115
2019-06-24	Publisher's Note: "Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing" [Appl. Phys. Lett. 113, 212103 (2018)] published \| article-journal doi:10.1063/1.5094791
2018-12-24	Identification of Lone-Pair Surface States on Indium Oxide published \| article-journal doi:10.1021/acs.jpcc.8b08623
2019-08-29	Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.9741701.v1
2019-12-03	Descriptors for Electron and Hole Charge Carriers in Metal Oxides unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.11214914.v1
2015	Dataset for "Oxidation of GaN : An ab initio thermodynamic approach" published \| dataset \| CC-BY doi:10.15125/bath-00102
2017	Data for "A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor" published \| dataset \| CC-BY doi:10.15125/bath-00440
2017	Data for "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor" published \| dataset \| CC-BY doi:10.15125/bath-00338
2017	Data for "Chemical and Lattice Stability of the Tin Sulfides" published \| dataset \| CC-BY doi:10.15125/bath-00339
2018-05-22	Czts Lattice Configurations With Equilibrium Thermodynamic Cu-Zn Disorder And Order Parameter Processing published \| dataset doi:10.5281/zenodo.1251121
2018-05-22	Czts Lattice Configurations With Equilibrium Thermodynamic Cu-Zn Disorder And Order Parameter Processing published \| dataset doi:10.5281/zenodo.1251122
2019-10-22	Descriptors for Electron and Hole Charge Carriers in Metal Oxides: Calculations Dataset published \| dataset \| CC-BY doi:10.5281/zenodo.3516225
2019-10-22	Descriptors for Electron and Hole Charge Carriers in Metal Oxides: Calculations Dataset published \| dataset \| CC-BY doi:10.5281/zenodo.3516226
2020-03-12	CarrierCapture.jl: Anharmonic Carrier Capture published \| article-journal \| CC-BY doi:10.21105/joss.02102
2020	Replication Data for: Role of Electron−Phonon Coupling in the Thermal Evolution of Bulk Rashba-Like SpinSplit Lead Halide Perovskites Exhibiting DualBand Photoluminescence published \| dataset doi:10.21979/n9/ihr5fk
2020-05-07	Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.12213275
2020-05-19	Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping unknown status \| post \| CC-BY-NC doi:10.26434/chemrxiv.12318752.v1
2020-06-22	Performance-limiting nanoscale trap clusters at grain junctions in halide perovskites. published \| article-journal doi:10.17863/cam.54201
2020-07-14	Modeling the dielectric constants of crystals using machine learning published \| article-journal doi:10.1063/5.0013136
2020-08-01	A density functional theory study on the interface stability between CsPbBr3 and CuI published \| article-journal doi:10.1063/5.0018925
2019-05-09	Effect of oxygen deficiency on the excited state kinetics of WO3 and implications for photocatalysis published \| article-journal \| CC-BY doi:10.1039/c9sc00693a
2020-10-29	Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.13154297.v1
2020-11-30	Probing the ionic defect landscape in halide perovskite solar cells published \| article-journal \| CC-BY doi:10.1038/s41467-020-19769-8
2021-01-21	Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures published \| article-journal doi:10.17863/cam.63659
2021-04-01	Insights Into the Electric Double-Layer Capacitance of the Two-Dimensional Electrically Conductive Metal-Organic Framework Cu3(HHTP)2 unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.14345681.v1
2021-03-19	Rapid Recombination by Cadmium Vacancies in CdTe published \| article-journal \| CC-BY doi:10.1021/acsenergylett.1c00380
2021-04-23	Insights Into the Electric Double-Layer Capacitance of the Two-Dimensional Electrically Conductive Metal-Organic Framework Cu3(HHTP)2 unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.14345681.v2
2021-05-19	Phase Diagram and Cation Dynamics of Mixed MA1-xFAxPbBr3 Hybrid Perovskites unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.14588997
2021-05-31	Hidden Spontaneous Polarisation in the ns^2-Cation Sn2SbS2I3 Chalcohalide Photovoltaic Absorber published \| dataset \| CC-BY doi:10.5281/zenodo.4683139
2019-01-31	Lattice Configurations For Cu/ Zn Order-Disorder Transitions In Cu2Zsns4 published \| dataset \| CC-BY doi:10.5281/zenodo.1481749
2019-12-19	Data for "Lone-pair effect on carrier capture in Cu2ZnSnS4 solar cells" published \| dataset \| CC-BY doi:10.5281/zenodo.3585621
2020-03-12	CarrierCapture.jl: Anharmonic Carrier Capture published \| article \| v0.3 doi:10.5281/zenodo.3707592
2018-08-09	The 2018 Materials by Design Roadmap published \| article-journal doi:10.1088/1361-6463/aad926
2020-05-07	Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.12213275.v1
2020-05-19	Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping unknown status \| post \| CC-BY-NC doi:10.26434/chemrxiv.12318752
2020-06-26	Quick-start guide for first-principles modelling of point defects in crystalline materials published \| article-journal doi:10.1088/2515-7655/aba081
2020-07-21	Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries published \| article-journal \| CC-BY doi:10.1088/2633-1357/ab9750
2019-09-03	In situ observation of picosecond polaron self-localisation in α-Fe2O3 photoelectrochemical cells published \| article-journal doi:10.1038/s41467-019-11767-9
2016-12-23	Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites published \| article-journal doi:10.1021/acs.jpcc.6b10714
2021-01-08	Perovskite-inspired materials for photovoltaics and beyond—from design to devices published \| article-journal doi:10.17863/cam.63028
2021-01-08	Perovskite-inspired materials for photovoltaics and beyond—from design to devices published \| article-journal doi:10.17863/cam.63029
2021-03-11	Bismuth Doping Alters Structural Phase Transitions in Methylammonium Lead Tribromide Single Crystals published \| article-journal doi:10.1021/acs.jpclett.1c00334
2021-04-14	Data and Code for "Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5" published \| dataset \| CC-BY doi:10.5281/zenodo.4576211
2021-04-14	Data and Code for "Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5" published \| dataset \| CC-BY doi:10.5281/zenodo.4576210
2021-05-13	Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal-organic frameworks unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.14345681.v3
2021-05-22	Enhanced Optical Absorption via Mixed-Valent Doping of Vacancy-Ordered A3B2X9 Triple Perovskites published \| article-journal \| CC-BY doi:10.5281/zenodo.4780949
2021-05-31	Hidden Spontaneous Polarisation in the ns^2-Cation Sn2SbS2I3 Chalcohalide Photovoltaic Absorber published \| dataset \| CC-BY doi:10.5281/zenodo.4683140
2021-06-14	Ab initio calculation of the detailed balance limit to the photovoltaic efficiency of single p-n junction kesterite solar cells published \| article-journal doi:10.1063/5.0049143
2021-07-25	Phase Diagram and Cation Dynamics of Mixed MA1–xFAxPbBr3 Hybrid Perovskites published \| article-journal doi:10.1021/acs.chemmater.1c00885
2021-09-07	Anharmonic lattice dynamics of superionic lithium nitride unknown status \| post \| CC-BY doi:10.33774/chemrxiv-2021-v3b0c
2019-02-20	Stability and flexibility of heterometallic formate perovskites with the dimethylammonium cation: pressure-induced phase transitions published \| article-journal doi:10.1039/c8cp07131d
2020	Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures published \| article-journal doi:10.1038/s41560-019-0529-5
2020-01-14	Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites published \| article-journal doi:10.1063/1.5131575
2020-04-15	Performance-limiting nanoscale trap clusters at grain junctions in halide perovskites published \| article-journal doi:10.1038/s41586-020-2184-1
2020-05-19	Chemical Trends in the Lattice Thermal Conductivity of Li(Ni,Mn,Co)O<sub>2</sub> (NMC) Battery Cathodes unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.12320033
2020-05-19	Chemical Trends in the Lattice Thermal Conductivity of Li(Ni,Mn,Co)O<sub>2</sub> (NMC) Battery Cathodes unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.12320033.v1
2020-07-02	Sn 5s2 lone pairs and the electronic structure of tin sulphides: A photoreflectance, high-energy photoemission, and theoretical investigation published \| article-journal \| CC-BY doi:10.1103/physrevmaterials.4.074602
2020-08-03	Sustainable lead management in halide perovskite solar cells published \| article-journal doi:10.1038/s41893-020-0586-6
2020-09-29	Energy Spotlight published \| article-journal doi:10.1021/acsenergylett.0c02046
2020-10-29	Low Electronic Conductivity of Li7La3Zr2O12 (LLZO) Solid Electrolytes from First Principles unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.13154297
2020-12-01	Perovskite-Inspired Materials for Photovoltaics and Beyond – From Design to Devices published \| article-journal doi:10.1088/1361-6528/abcf6d
2021-04-01	Insights Into the Electric Double-Layer Capacitance of the Two-Dimensional Electrically Conductive Metal-Organic Framework Cu3(HHTP)2 unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.14345681
2021-04-16	Emerging inorganic solar cell efficiency tables (version 2) published \| article-journal doi:10.1088/2515-7655/abebca
2021-05-19	Phase Diagram and Cation Dynamics of Mixed MA1-xFAxPbBr3 Hybrid Perovskites unknown status \| post \| CC-BY-NC-ND doi:10.26434/chemrxiv.14588997.v1
2021-05-22	Enhanced Optical Absorption via Mixed-Valent Doping of Vacancy-Ordered A3B2X9 Triple Perovskites published \| article-journal \| CC-BY doi:10.5281/zenodo.4780948
2021-05-31	Best practices in machine learning for chemistry published \| article-journal doi:10.1038/s41557-021-00716-z
2021-06-08	Giant Huang-Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells published \| article-journal doi:10.1021/jacs.1c03064
2021-08-26	Data for "Low Barrier for Exciton Self-Trapping Enables High Photoluminescence Quantum Yield in Cs3Cu2I5" published \| dataset \| CC-BY doi:10.5281/zenodo.5139347
2021-08-26	Low Barrier for Exciton Self-Trapping Enables High Photoluminescence Quantum Yield in Cs3Cu2I5 published \| article-journal doi:10.1021/acs.jpclett.1c02252
2021-11-29	Self-trapping in bismuth-based semiconductors: Opportunities and challenges from optoelectronic devices to quantum technologies published \| article-journal doi:10.1063/5.0071763
2021-12-24	Stabilized tilted-octahedra halide perovskites inhibit local formation of performance-limiting phases published \| article-journal doi:10.1126/science.abl4890
2022-01-04	Perovskite-inspired materials for photovoltaics and beyond—from design to devices published \| article-journal doi:10.17863/cam.79348
2022-01-07	Enhanced visible light absorption in layered Cs<sub>3</sub>Bi<sub>2</sub>Br<sub>9</sub> through mixed-valence Sn(ii)/Sn(iv) doping. published \| article-journal \| CC-BY doi:10.17863/cam.79877
2022-02-14	Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells published \| article-journal doi:10.1038/s41566-021-00950-4
2022-06-09	Impact of metastable defect structures on carrier recombination in solar cells published \| article-journal \| CC-BY doi:10.5281/zenodo.5999056
2022-03-22	Interfacial Dipole Layer Enables High-Performance Heterojunctions for Photoelectrochemical Water Splitting published \| article-journal doi:10.1021/acsenergylett.2c00392
2022-04-07	Machine learned calibrations to high-throughput molecular excited state calculations published \| article-journal doi:10.1063/5.0084535
2022-03-25	Author Correction: Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells published \| article-journal doi:10.1038/s41566-022-00990-4
2022-06-09	Insight into the Fergusonite–Scheelite Phase Transition of ABO<sub>4</sub>-Type Oxides by Density Functional Theory: A Case Study of the Subtleties of the Ground State of BiVO<sub>4</sub> published \| article-journal doi:10.1021/acs.chemmater.1c04417
2022-06-28	Switchable Electric Dipole from Polaron Localization in Dielectric Crystals published \| article-journal doi:10.1103/physrevlett.129.017601
2022-09-01	Factors influencing halide vacancy transport in perovskite solar cells published \| dataset \| CC-BY doi:10.5281/zenodo.6912859
2022-08-11	The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond published \| article-journal doi:10.1038/s41467-022-32131-4
2021-06-02	Corrigendum: Perovskite-Inspired Materials for Photovoltaics and Beyond – From Design to Devices (2021 Nanotechnology 32 132004) published \| article-journal doi:10.1088/1361-6528/ac074b
2021-07-14	Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals published \| article-journal doi:10.1063/5.0044866
2021-08-26	Data for "Low Barrier for Exciton Self-Trapping Enables High Photoluminescence Quantum Yield in Cs3Cu2I5" published \| dataset \| CC-BY doi:10.5281/zenodo.5139346
2021-05-22	Enhanced Optical Absorption via Mixed-Valent Doping of Vacancy-Ordered A3B2X9 Triple Perovskites published \| article-journal \| 1.0.0 \| CC-BY doi:10.5281/zenodo.5507962
2021	Atomistic models of metal halide perovskites published \| article-journal doi:10.1016/j.matt.2021.10.006
2021-11-01	DFT Calculation Data for "Stabilized tilted-octahedra halide perovskites inhibit local formation of performance-limiting phases" published \| dataset \| CC-BY doi:10.5281/zenodo.5511782
2022-01-05	Stabilized tilted-octahedra halide perovskites inhibit local formation of performance-limiting phases. published \| article-journal doi:10.17863/cam.79418
2022-01-11	Self-trapping in bismuth-based semiconductors: Opportunities and challenges from optoelectronic devices to quantum technologies published \| article-journal doi:10.17863/cam.80062
2021-11-28	Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells published \| article-journal \| CC-BY doi:10.5281/zenodo.5733212
2022-06-09	Impact of metastable defect structures on carrier recombination in solar cells published \| article-journal \| CC-BY doi:10.5281/zenodo.5999057
2022	Copper coordination polymers with selective hole conductivity published \| article-journal \| CC-BY doi:10.1039/d2ta00267a
2022-05-04	Electronic defects in metal oxide photocatalysts published \| article-journal doi:10.1038/s41578-022-00433-0
2022-06-02	Free energy predictions for crystal stability and synthesisability unknown status \| post \| CC-BY doi:10.26434/chemrxiv-2022-vw0dg
2022-07-05	UnlockNN: Uncertainty quantification for neural network models of chemical systems published \| article \| 2.0.3 \| CC-BY doi:10.5281/zenodo.6799685
2022-07-05	UnlockNN: Uncertainty quantification for neural network models of chemical systems published \| article \| 2.0.3 \| CC-BY doi:10.5281/zenodo.6799684
2022-07-26	Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆) published \| article-journal \| CC-BY doi:10.5281/zenodo.6906619
2022-08-24	Strong absorption and ultrafast localisation in NaBiS 2 nanocrystals with slow charge-carrier recombination published \| article-journal doi:10.17863/cam.87840
2022-09-25	Strong absorption and ultrafast localisation in NaBiS<sub>2</sub> nanocrystals with slow charge-carrier recombination. published \| article-journal \| CC-BY doi:10.17863/cam.88764
2022-10-25	Pressure-induced non-radiative losses in halide perovskite light-emitting diodes published \| article-journal \| CC-BY doi:10.17863/cam.89925
2022-11-02	Mixology of MA<sub>1–<i>x</i></sub>EA<sub><i>x</i></sub>PbI<sub>3</sub> Hybrid Perovskites: Phase Transitions, Cation Dynamics, and Photoluminescence published \| article-journal \| CC-BY doi:10.1021/acs.chemmater.2c02807
2022-11-29	ShakeNBreak: Navigating the defect configurational landscape published \| article \| 22.11.6 \| MIT doi:10.5281/zenodo.7377172
2021-11-10	Pushing the boundaries of lithium battery research with atomistic modelling on different scales published \| article-journal doi:10.1088/2516-1083/ac3894
2021-12-03	From Atoms to Cells: Multiscale Modeling of LiNixMnyCozO2 Cathodes for Li-Ion Batteries published \| article-journal doi:10.1021/acsenergylett.1c02028
2021-11-01	DFT Calculation Data for "Stabilized tilted-octahedra halide perovskites inhibit local formation of performance-limiting phases" published \| dataset \| CC-BY doi:10.5281/zenodo.5511781
2022-01-06	Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals published \| article-journal doi:10.1021/acs.chemmater.1c02959
2022-02-07	Role of ripples in altering the electronic and chemical properties of graphene published \| article-journal doi:10.1063/5.0073701
2021-11-28	Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells published \| article-journal \| CC-BY doi:10.5281/zenodo.5733213
2022-03-09	Lone pair driven anisotropy in antimony chalcogenide semiconductors published \| article-journal \| CC-BY doi:10.1039/d1cp05373f
2022-03-02	Environmental Stability of Crystals: A Greedy Screening published \| article-journal \| CC-BY-NC-ND doi:10.1021/acs.chemmater.1c02644
2022	Band gap opening from displacive instabilities in layered covalent-organic frameworks published \| article-journal \| CC-BY doi:10.1039/d2ta02993f
2022-06-07	Elucidating the origin of chiroptical activity in chiral 2D perovskites through nano-confined growth published \| article-journal \| CC-BY doi:10.1038/s41467-022-31017-9
2022-09-01	Factors influencing halide vacancy transport in perovskite solar cells published \| dataset \| CC-BY doi:10.5281/zenodo.6912860
2022-03-02	Effective Lifetime of Non-Equilibrium Carriers in Semiconductors from Non-Adiabatic Molecular Dynamics Simulations unknown status \| post \| CC-BY doi:10.21203/rs.3.rs-1366420/v1
2022-08-24	Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination published \| article-journal \| CC-BY doi:10.1038/s41467-022-32669-3
2022-10-15	Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites published \| article-journal \| CC-BY doi:10.5281/zenodo.7123719
2022-11-29	ShakeNBreak: Navigating the defect configurational landscape published \| article \| 22.11.6 \| MIT doi:10.5281/zenodo.7377173
2022-12-06	An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films published \| article-journal \| CC-BY doi:10.1038/s41467-022-35255-9
2023-01-11	Reply to Comment on "Environmental Stability of Crystals: A Greedy Screening" published \| article-journal doi:10.1021/acs.chemmater.2c03627
2023	Models of orientational disorder in hybrid organic–inorganic piezoelectric materials published \| article-journal \| CC-BY doi:10.1039/d3tc01835k
2023-07-17	Accessible Chemical Space for Metal Nitride Perovskites published \| dataset \| 1.0 doi:10.5281/zenodo.8154748
2023-07-31	Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields published \| article-journal \| CC-BY doi:10.1039/d3mh00314k
2023-08-07	ElementEmbeddings published \| article \| v0.3.1 \| MIT doi:10.5281/zenodo.8220682
2023-08-23	ElementEmbeddings published \| article \| v0.4 \| MIT doi:10.5281/zenodo.8277411
2023-08-15	Accessible chemical space for metal nitride perovskites published \| article-journal doi:10.1039/d3sc02171h
2022-07-26	Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆) published \| article-journal \| CC-BY doi:10.5281/zenodo.6906620
2022-08-11	Band versus Polaron: Charge Transport in Antimony Chalcogenides published \| article-journal \| CC-BY doi:10.1021/acsenergylett.2c01464
2022-10-15	Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites published \| article-journal \| CC-BY doi:10.5281/zenodo.7123720
2022-07-26	Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆) published \| article-journal \| 2.0 \| CC-BY doi:10.5281/zenodo.7275359
2022-11-22	Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs2TiX6) published \| article-journal doi:10.1021/acs.jpclett.2c02436
2023-01-16	Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites published \| article doi:10.17863/cam.92818
2023-02-17	Identifying the ground state structures of point defects in solids published \| article-journal \| CC-BY doi:10.1038/s41524-023-00973-1
2023-06-21	From Cubic to Hexagonal: Electronic Trends across Metal Halide Perovskite Polytypes published \| article-journal \| CC-BY doi:10.1021/acs.jpcc.3c01232
2023-06-21	Microscopic Origin of Electrochemical Capacitance in Metal–Organic Frameworks published \| article-journal \| CC-BY doi:10.1021/jacs.3c04625
2023-07-25	Environmentally-friendly mixed titanium/tin (IV) vacancy-ordered double perovskites (Cs2Ti1-xSnxX6; X = I, Br, Cl) published \| article-journal \| CC-BY doi:10.5281/zenodo.8184582
2023-07-25	Environmentally-friendly mixed titanium/tin (IV) vacancy-ordered double perovskites (Cs2Ti1-xSnxX6; X = I, Br, Cl) published \| article-journal \| CC-BY doi:10.5281/zenodo.8184583
2023-08-07	ElementEmbeddings published \| article \| v0.3.0 \| MIT doi:10.5281/zenodo.8220152
2023-08-11	Imperfections are not 0 K: free energy of point defects in crystals published \| article-journal doi:10.1039/d3cs00432e
2023-09-01	Metal halide thermoelectrics: prediction of high-performance CsCu2I3 published \| dataset \| CC-BY doi:10.5281/zenodo.8307510
2023	Element similarity in high-dimensional materials representations published \| article-journal \| CC-BY doi:10.1039/d3dd00121k
2023-11-02	Searching for the Rules of Electrochemical Nitrogen Fixation published \| article-journal \| CC-BY doi:10.1021/acscatal.3c03951
2023-11-14	Phase Transitions, Dielectric Response, and Nonlinear Optical Properties of Aziridinium Lead Halide Perovskites published \| article-journal \| CC-BY doi:10.1021/acs.chemmater.3c02200
2024-01-03	Open computational materials science published \| article-journal doi:10.1038/s41563-023-01699-7
2024-02-08	PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles published \| article \| 2.3.0 \| MIT doi:10.5281/zenodo.10634762
2024-02-21	A Hole-Selective Self-Assembled Monolayer for Both Efficient Perovskite and Organic Solar Cells published \| article-journal doi:10.1021/acs.langmuir.3c03610
2022-12-06	Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites published \| article-journal \| CC-BY doi:10.1021/acsenergylett.2c02306
2022-12-08	Stable Mott Polaron State Limits the Charge Density in Lead Halide Perovskites published \| article-journal \| CC-BY doi:10.1021/acsenergylett.2c01949
2023-07-05	ElementEmbeddings published \| article \| v0.1.1 \| MIT doi:10.5281/zenodo.8117601
2023-07-07	ElementEmbeddings published \| article \| v0.2.0 \| MIT doi:10.5281/zenodo.8101632
2023-07-07	ElementEmbeddings published \| article \| v0.2.0 \| MIT doi:10.5281/zenodo.8125089
2023-07-17	Accessible Chemical Space for Metal Nitride Perovskites published \| dataset \| 1.0 doi:10.5281/zenodo.8154749
2023-07-12	Orbital Engineering in Sillén–Aurivillius Phase Bismuth Oxyiodide Photocatalysts through Interlayer Interactions published \| article-journal \| CC-BY doi:10.1021/acs.chemmater.3c00932
2023-08-07	ElementEmbeddings published \| article \| v0.3.1 \| MIT doi:10.5281/zenodo.8220911
2023-09-01	Metal halide thermoelectrics: prediction of high-performance CsCu2I3 published \| dataset \| CC-BY doi:10.5281/zenodo.8307511
2023-07-25	Mixed-cation vacancy-ordered perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br); low temperature miscibility, additivity and tunable stability published \| article-journal \| CC-BY doi:10.5281/zenodo.8348189
2023-11-03	Observation of an exotic insulator to insulator transition upon electron doping the Mott insulator CeMnAsO published \| article-journal doi:10.1038/s41467-023-42858-3
2022-08-22	Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations published \| article-journal doi:10.1038/s43588-022-00297-y
2024-02-08	PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles published \| article \| 2.3.0 \| MIT doi:10.5281/zenodo.10634761
2024-02-23	Band Gap Narrowing by Suppressed Lone-Pair Activity of Bi<sup>3+</sup> published \| article-journal \| CC-BY doi:10.1021/jacs.4c00150
2020-01-22	Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures published \| article-journal \| v1 doi:10.60692/bt3ex-zef83
2024	Has generative artificial intelligence solved inverse materials design? published \| article-journal \| CC-BY doi:10.1016/j.matt.2024.05.017
2024-08-12	Revealing Ion Adsorption and Charging Mechanisms in Layered Metal–Organic Framework Supercapacitors with Solid-State Nuclear Magnetic Resonance published \| article-journal \| CC-BY doi:10.1021/jacs.4c05330
2024-10-31	Anomalous in-plane electrical anisotropy in elemental metal nanosheets published \| article-journal doi:10.1038/s44160-024-00669-4
2024-12-16	Sulfur Vacancies Limit the Open-Circuit Voltage of Sb<sub>2</sub>S<sub>3</sub> Solar Cells published \| article-journal \| CC-BY doi:10.1021/acsenergylett.4c02722
2025-04-07	Multifaceted nature of defect tolerance in halide perovskites and emerging semiconductors published \| article-journal doi:10.1038/s41570-025-00702-w
2025-04-08	Point defect formation at finite temperatures with machine learning force fields published \| article-journal \| CC-BY doi:10.1039/d4sc08582e
2025-05-12	Exploration of crystal chemical space using text-guided generative artificial intelligence published \| article-journal doi:10.1038/s41467-025-59636-y
2023-08-30	Structural Dynamics Descriptors for Metal Halide Perovskites published \| article-journal \| CC-BY doi:10.1021/acs.jpcc.3c03377
2023-12-15	Low-Cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields published \| article-journal doi:10.1021/acs.jpclett.3c03083
2024-01-31	ElementEmbeddings published \| article \| v0.4.1 \| MIT doi:10.5281/zenodo.10598359
2024-01-12	Molecularly Engineered Self-Assembled Monolayers as Effective Hole-Selective Layers for Organic Solar Cells published \| article-journal doi:10.1021/acsaem.3c02946
2024-02-14	Correction to "Searching for the Rules of Electrochemical Nitrogen Fixation" published \| article-journal \| CC-BY doi:10.1021/acscatal.4c00448
2024	Upper efficiency limit of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif"><mml:mrow><mml:msub><mml:mtext>Sb</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>Se</mml:mtext><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> solar cells published \| article-journal \| CC-BY doi:10.1016/j.joule.2024.05.004
2024-07-12	Interplay Between Strain and Charge in Cu(In,Ga)Se2 Flexible Photovoltaics unknown status \| post \| CC-BY doi:10.21203/rs.3.rs-4364503/v1
2024-09-19	Na Vacancy-Driven Phase Transformation and Fast Ion Conduction in W-Doped Na<sub>3</sub>SbS<sub>4</sub> from Machine Learning Force Fields published \| article-journal \| CC-BY doi:10.1021/acs.chemmater.4c00936
2025-01-14	Mapping inorganic crystal chemical space published \| article-journal \| CC-BY doi:10.1039/d4fd00063c
2024-12-19	Electrostatic Control of Electronic Structure in Modular Inorganic Crystals published \| article-journal doi:10.1021/jacs.4c13637
2025-04-07	Retraction of "Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal–Organic Framework" published \| article-journal doi:10.1021/jacs.4c13151
2023-11-09	Metal–organic framework electrocatalysis: More than a sum of parts? published \| article-journal \| CC-BY doi:10.1063/5.0173239
2025-04-25	Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry published \| article-journal doi:10.1039/d5cs00146c
2025-06-02	Dynamic nanodomains dictate macroscopic properties in lead halide perovskites published \| article-journal doi:10.1038/s41565-025-01917-0
2020-10-09	Suppression of phase transitions and glass phase signatures in mixed cation halide perovskites published \| article-journal \| CC-BY doi:10.1038/s41467-020-18938-z
2020-01-22	Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures published \| article-journal \| v1 doi:10.60692/weq1j-b4211
2024-07-05	ElementEmbeddings published \| article \| v0.5 \| MIT doi:10.5281/zenodo.12666950
2024-07-08	Anisotropic Electron-Phonon Interactions in 2D Lead-Halide Perovskites published \| article-journal doi:10.1021/acs.nanolett.4c01905
2023-09-17	Metal–Organic Framework Supercapacitors: Challenges and Opportunities published \| article-journal \| CC-BY doi:10.1002/adfm.202308497
2025	Electrochemical interface modelling for electrocatalytic materials design published \| article-journal \| CC-BY doi:10.1016/j.coelec.2024.101638
2025-03-24	Data-Driven Design of Metal-Organic Frameworks for Photoelectrochemical Reactions published \| dataset \| v0 \| CC-BY doi:10.5281/zenodo.15078750
2025-03-24	Data-Driven Design of Metal-Organic Frameworks for Photoelectrochemical Reactions published \| dataset \| v0 \| CC-BY doi:10.5281/zenodo.15078749
2025-04-10	Retraction of "Room Temperature Metallic Conductivity in a Metal-Organic Framework Induced by Oxidation" published \| article-journal doi:10.1021/jacs.5c00681
2024-09-01	Ionic species representations for materials informatics published \| article-journal \| CC-BY doi:10.1063/5.0227009
2025	Accelerating CO2 direct air capture screening for metal-organic frameworks with a transferable machine learning force field published \| article-journal doi:10.1016/j.matt.2025.102203

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Aron Walsh `creator_ho7c2yihhnagxeimptsrt5s5sq`