Aron Walsh, Ph.D. - Publications

Affiliations: 
2016- Materials Imperial College London, London, England, United Kingdom 
Area:
Computational Chemistry and Computational Materials Science
Website:
http://www.imperial.ac.uk/people/a.walsh

118 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Clough AJ, Orchanian NM, Skelton JM, Neer AJ, Howard SA, Downes CA, Piper LFJ, Walsh A, Melot BC, Marinescu SC. Room Temperature Metallic Conductivity in a Metal-Organic Framework Induced by Oxidation. Journal of the American Chemical Society. PMID 31553621 DOI: 10.1021/jacs.9b06898  0.4
2019 Yang H, Yang JY, Savory CN, Skelton JM, Morgan BJ, Scanlon DO, Walsh A. Highly Anisotropic Thermal Transport in LiCoO. The Journal of Physical Chemistry Letters. PMID 31475830 DOI: 10.1021/acs.jpclett.9b02073  0.92
2018 Gold-Parker A, Gehring PM, Skelton JM, Smith IC, Parshall D, Frost JM, Karunadasa HI, Walsh A, Toney MF. Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide. Proceedings of the National Academy of Sciences of the United States of America. PMID 30401737 DOI: 10.1073/pnas.1812227115  0.4
2018 Walsh A, Sokol AA, Buckeridge J, Scanlon DO, Catlow CRA. Oxidation states and ionicity. Nature Materials. PMID 30275565 DOI: 10.1038/s41563-018-0165-7  0.92
2018 Steele JA, Puech P, Keshavarz M, Yang R, Banerjee S, Debroye E, Kim CW, Yuan H, Heo NH, Vanacken J, Walsh A, Hofkens J, Roeffaers MBJ. Giant Electron-Phonon Coupling and Deep Conduction Band Resonance in Metal Halide Double Perovskite. Acs Nano. PMID 30086242 DOI: 10.1021/acsnano.8b02936  0.36
2018 Butler KT, Davies DW, Cartwright H, Isayev O, Walsh A. Machine learning for molecular and materials science. Nature. 559: 547-555. PMID 30046072 DOI: 10.1038/s41586-018-0337-2  0.68
2018 Davies DW, Butler KT, Isayev O, Walsh A. Materials discovery by chemical analogy: role of oxidation states in structure prediction. Faraday Discussions. PMID 30027179 DOI: 10.1039/c8fd00032h  0.68
2018 Svane KL, Bristow JK, Gale JD, Walsh A. Vacancy defect configurations in the metal-organic framework UiO-66: energetics and electronic structure. Journal of Materials Chemistry. A. 6: 8507-8513. PMID 30009026 DOI: 10.1039/c7ta11155j  0.52
2018 Wei W, Li W, Butler KT, Feng G, Howard CJ, Carpenter MA, Lu P, Walsh A, Cheetham AK. Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic-Inorganic Perovskite. Angewandte Chemie (International Ed. in English). PMID 29845741 DOI: 10.1002/anie.201803176  0.68
2018 Davies DW, Butler KT, Skelton JM, Xie C, Oganov AR, Walsh A. Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure. Chemical Science. 9: 1022-1030. PMID 29675149 DOI: 10.1039/c7sc03961a  0.68
2018 Kye YH, Yu CJ, Jong UG, Chen Y, Walsh A. Critical Role of Water in Defect Aggregation and Chemical Degradation of Perovskite Solar Cells. The Journal of Physical Chemistry Letters. 2196-2201. PMID 29642701 DOI: 10.1021/acs.jpclett.8b00406  0.32
2017 Jung YK, Lee JH, Walsh A, Soon A. Correction to Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties. Chemistry of Materials : a Publication of the American Chemical Society. 29: 4603. PMID 31305611 DOI: 10.1021/acs.chemmater.7b01616  0.8
2017 Svane KL, Forse AC, Grey CP, Kieslich G, Cheetham AK, Walsh A, Butler KT. How Strong Is the Hydrogen Bond in Hybrid Perovskites? The Journal of Physical Chemistry Letters. 6154-6159. PMID 29216715 DOI: 10.1021/acs.jpclett.7b03106  0.68
2017 Whalley LD, Frost JM, Jung YK, Walsh A. Perspective: Theory and simulation of hybrid halide perovskites. The Journal of Chemical Physics. 146: 220901. PMID 29166078 DOI: 10.1063/1.4984964  0.8
2017 Yang RX, Skelton JM, da Silva L, Frost JM, Walsh A. Spontaneous Octahedral Tilting in the Cubic Inorganic Caesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I). The Journal of Physical Chemistry Letters. PMID 28903562 DOI: 10.1021/acs.jpclett.7b02423  0.4
2017 Addicoat M, Bennett T, Chapman K, Denysenko D, Dincă M, Doan H, Easun T, Eddaoudi M, Farha O, Gagliardi L, Haase F, Hajiahmadi Farmahini A, Hendon C, Jorge M, Kitagawa S, ... ... Walsh A, et al. New directions in gas sorption and separation with MOFs: general discussion. Faraday Discussions. PMID 28832697 DOI: 10.1039/c7fd90044a  0.76
2017 Carraro F, Chapman K, Chen Z, Dincă M, Easun T, Eddaoudi M, Farha O, Forgan R, Gagliardi L, Haase F, Harris D, Kitagawa S, Knichal J, Lamberti C, Lee JM, ... ... Walsh A, et al. Catalysis in MOFs: general discussion. Faraday Discussions. PMID 28832064 DOI: 10.1039/c7fd90046e  0.76
2017 Clough AJ, Skelton JM, Downes CA, De la Rosa A, Yoo JW, Walsh A, Melot BC, Marinescu SC. Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal-Organic Framework. Journal of the American Chemical Society. PMID 28704606 DOI: 10.1021/jacs.7b05742  0.4
2017 Skelton JM, Burton LA, Oba F, Walsh A. Chemical and Lattice Stability of the Tin Sulfides. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 6446-6454. PMID 28652889 DOI: 10.1021/acs.jpcc.6b12581  0.44
2017 Jia J, Qian C, Dong Y, Li YF, Wang H, Ghoussoub M, Butler KT, Walsh A, Ozin GA. Heterogeneous catalytic hydrogenation of CO2 by metal oxides: defect engineering - perfecting imperfection. Chemical Society Reviews. PMID 28635998 DOI: 10.1039/c7cs00026j  0.68
2017 Butler KT, Hendon CH, Walsh A. Designing porous electronic thin-film devices: band offsets and heteroepitaxy. Faraday Discussions. PMID 28621379 DOI: 10.1039/c7fd00019g  0.76
2017 Sun L, Hendon CH, Park SS, Tulchinsky Y, Wan R, Wang F, Walsh A, Dincă M. Is iron unique in promoting electrical conductivity in MOFs? Chemical Science. 8: 4450-4457. PMID 28616149 DOI: 10.1039/c7sc00647k  0.76
2017 Hendon CH, Butler KT, Ganose AM, Román-Leshkov Y, Scanlon DO, Ozin GA, Walsh A. Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design. Chemistry of Materials : a Publication of the American Chemical Society. 29: 3663-3670. PMID 28572706 DOI: 10.1021/acs.chemmater.7b00464  0.92
2017 Kaltzoglou A, Stoumpos CC, Kontos AG, Manolis GK, Papadopoulos K, Papadokostaki KG, Psycharis V, Tang CC, Jung YK, Walsh A, Kanatzidis MG, Falaras P. Trimethylsulfonium Lead Triiodide: An Air-Stable Hybrid Halide Perovskite. Inorganic Chemistry. PMID 28509542 DOI: 10.1021/acs.inorgchem.7b00395  0.8
2017 Skelton JM, Burton LA, Jackson AJ, Oba F, Parker SC, Walsh A. Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport. Physical Chemistry Chemical Physics : Pccp. PMID 28470289 DOI: 10.1039/c7cp01680h  0.52
2017 Walsh A, Sokol AA, Buckeridge J, Scanlon DO, Catlow CRA. Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity. The Journal of Physical Chemistry Letters. 8: 2074-2075. PMID 28468501 DOI: 10.1021/acs.jpclett.7b00809  0.92
2017 Jung YK, Lee JH, Walsh A, Soon A. Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties. Chemistry of Materials : a Publication of the American Chemical Society. 29: 3181-3188. PMID 28435185 DOI: 10.1021/acs.chemmater.7b00260  0.8
2017 Park SS, Hendon CH, Fielding AJ, Walsh A, O'Keeffe M, Dinca M. The Organic Secondary Building Unit: Strong Intermolecular π-Interactions Define Topology in MIT-25, a Mesoporous MOF with Proton-Replete Channels. Journal of the American Chemical Society. PMID 28240898 DOI: 10.1021/jacs.6b13176  0.76
2017 Fritsch D, Morgan BJ, Walsh A. Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors. Nanoscale Research Letters. 12: 19. PMID 28058655 DOI: 10.1186/s11671-016-1779-9  0.76
2016 Bhachu DS, Moniz SJA, Sathasivam S, Scanlon DO, Walsh A, Bawaked SM, Mokhtar M, Obaid AY, Parkin IP, Tang J, Carmalt CJ. Bismuth oxyhalides: synthesis, structure and photoelectrochemical activity. Chemical Science. 7: 4832-4841. PMID 30155131 DOI: 10.1039/c6sc00389c  0.92
2016 Jackson AJ, Tiana D, Walsh A. A universal chemical potential for sulfur vapours. Chemical Science. 7: 1082-1092. PMID 29896372 DOI: 10.1039/c5sc03088a  0.64
2016 Butler KT, Walsh A, Cheetham AK, Kieslich G. Organised chaos: entropy in hybrid inorganic-organic systems and other materials. Chemical Science. 7: 6316-6324. PMID 28567243 DOI: 10.1039/c6sc02199a  0.68
2016 Woodall CH, Christensen J, Skelton JM, Hatcher LE, Parlett A, Raithby PR, Walsh A, Parker SC, Beavers CM, Teat SJ, Intissar M, Reber C, Allan DR. Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diiso-propyl-1,2,4-triazolato-κ(2)N(1):N(2))trigold(I) under high pressure. Iucrj. 3: 367-376. PMID 28461897 DOI: 10.1107/S2052252516013129  0.52
2016 Savory CN, Walsh A, Scanlon DO. Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells? Acs Energy Letters. 1: 949-955. PMID 28066823 DOI: 10.1021/acsenergylett.6b00471  0.92
2016 Jackson AJ, Tiana D, Walsh A. Correction: A universal chemical potential for sulfur vapours. Chemical Science. 7: 6574. PMID 28042462 DOI: 10.1039/c6sc90058e  0.64
2016 Hendon CH, Pradaux-Caggiano F, Hatcher LE, Gee WJ, Wilson CC, Butler KT, Carbery DR, Walsh A, Melot BC. Magnetic coupling in a hybrid Mn(ii) acetylene dicarboxylate. Physical Chemistry Chemical Physics : Pccp. PMID 27897285 DOI: 10.1039/c6cp06886c  0.76
2016 Davies DW, Butler KT, Jackson AJ, Morris A, Frost JM, Skelton JM, Walsh A. Computational Screening of All Stoichiometric Inorganic Materials. Chem. 1: 617-627. PMID 27790643 DOI: 10.1016/j.chempr.2016.09.010  0.68
2016 Hendon CH, Hunt ST, Milina M, Butler KT, Walsh A, Román-Leshkov Y. Realistic Surface Descriptions of Heterometallic Interfaces: The Case of TiWC Coated in Noble Metals. The Journal of Physical Chemistry Letters. 4475-4482. PMID 27786468 DOI: 10.1021/acs.jpclett.6b02293  0.76
2016 Bristow JK, Skelton JM, Svane KL, Walsh A, Gale JD. A general forcefield for accurate phonon properties of metal-organic frameworks. Physical Chemistry Chemical Physics : Pccp. PMID 27731872 DOI: 10.1039/c6cp05106e  0.52
2016 Bristow JK, Svane KL, Tiana D, Skelton JM, Gale JD, Walsh A. Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 120: 9276-9281. PMID 27610208 DOI: 10.1021/acs.jpcc.6b01659  0.92
2016 Skelton JM, Burton LA, Parker SC, Walsh A, Kim CE, Soon A, Buckeridge J, Sokol AA, Catlow CR, Togo A, Tanaka I. Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions. Physical Review Letters. 117: 075502. PMID 27563974 DOI: 10.1103/PhysRevLett.117.075502  0.8
2016 Hendon CH, Walsh A, Akiyama N, Konno Y, Kajiwara T, Ito T, Kitagawa H, Sakai K. One-dimensional Magnus-type platinum double salts. Nature Communications. 7: 11950. PMID 27320502 DOI: 10.1038/ncomms11950  0.92
2016 Ganose AM, Cuff M, Butler KT, Walsh A, Scanlon DO. Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOI. Chemistry of Materials : a Publication of the American Chemical Society. 28: 1980-1984. PMID 27274616 DOI: 10.1021/acs.chemmater.6b00349  0.92
2016 Hendon CH, Walsh A, Dincă M. Frontier Orbital Engineering of Metal-Organic Frameworks with Extended Inorganic Connectivity: Porous Alkaline-Earth Oxides. Inorganic Chemistry. PMID 27267149 DOI: 10.1021/acs.inorgchem.6b00979  0.76
2016 Nasalevich MA, Hendon CH, Santaclara JG, Svane K, van der Linden B, Veber SL, Fedin MV, Houtepen AJ, van der Veen MA, Kapteijn F, Walsh A, Gascon J. Electronic origins of photocatalytic activity in d(0) metal organic frameworks. Scientific Reports. 6: 23676. PMID 27020767 DOI: 10.1038/srep23676  0.76
2016 Butler KT, Frost JM, Skelton JM, Svane KL, Walsh A. Computational materials design of crystalline solids. Chemical Society Reviews. PMID 26992173 DOI: 10.1039/c5cs00841g  0.68
2016 Hendon CH, Bonnefoy J, Quadrelli EA, Canivet J, Chambers MB, Rousse G, Walsh A, Fontecave M, Mellot-Draznieks C. A simple and non-destructive method for assessing the incorporation of bipyridine dicarboxylates as linkers within metal-organic frameworks. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26807710 DOI: 10.1002/chem.201600143  0.92
2015 Hendon CH, Walsh A. Chemical principles underpinning the performance of the metal-organic framework HKUST-1. Chemical Science. 6: 3674-3683. PMID 28706713 DOI: 10.1039/c5sc01489a  0.76
2015 Cadman LK, Bristow JK, Stubbs NE, Tiana D, Mahon MF, Walsh A, Burrows AD. Compositional control of pore geometry in multivariate metal-organic frameworks: an experimental and computational study. Dalton Transactions (Cambridge, England : 2003). PMID 26660286 DOI: 10.1039/c5dt04045k  0.64
2015 Scanlon DO, Walsh A. Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 71: 702-6. PMID 26634726 DOI: 10.1107/S2052520615018387  0.92
2015 Yang RX, Butler KT, Walsh A. Assessment of Hybrid Organic-Inorganic Antimony Sulfides for Earth-Abundant Photovoltaic Applications. The Journal of Physical Chemistry Letters. PMID 26624204 DOI: 10.1021/acs.jpclett.5b02555  0.68
2015 Jackson AJ, Skelton JM, Hendon CH, Butler KT, Walsh A. Crystal structure optimisation using an auxiliary equation of state. The Journal of Chemical Physics. 143: 184101. PMID 26567640 DOI: 10.1063/1.4934716  0.76
2015 Park HS, Yun I, Walsh A. Early Puberty, School Context, and Delinquency Among South Korean Girls. International Journal of Offender Therapy and Comparative Criminology. PMID 26510630 DOI: 10.1177/0306624X15611374  0.88
2015 Leguy AM, Azarhoosh P, Alonso MI, Campoy-Quiles M, Weber OJ, Yao J, Bryant D, Weller MT, Nelson J, Walsh A, van Schilfgaarde M, Barnes PR. Experimental and theoretical optical properties of methylammonium lead halide perovskites. Nanoscale. PMID 26477295 DOI: 10.1039/c5nr05435d  0.92
2015 Dimitrievska M, Xie H, Jackson AJ, Fontané X, Espíndola-Rodríguez M, Saucedo E, Pérez-Rodríguez A, Walsh A, Izquierdo-Roca V. Resonant Raman scattering of ZnSxSe1-x solid solutions: the role of S and Se electronic states. Physical Chemistry Chemical Physics : Pccp. PMID 26376836 DOI: 10.1039/c5cp04498g  0.4
2015 Kieslich G, Kumagai S, Butler KT, Okamura T, Hendon CH, Sun S, Yamashita M, Walsh A, Cheetham AK. Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks. Chemical Communications (Cambridge, England). PMID 26351703 DOI: 10.1039/c5cc06190c  0.92
2015 Skelton JM, Tiana D, Parker SC, Togo A, Tanaka I, Walsh A. Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors. The Journal of Chemical Physics. 143: 064710. PMID 26277159 DOI: 10.1063/1.4928058  0.92
2015 Buckeridge J, Catlow CR, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Buckeridge et al. Reply. Physical Review Letters. 115: 029702. PMID 26207509  0.92
2015 Crespo-Otero R, Walsh A. Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4. The Journal of Physical Chemistry Letters. 6: 2379-83. PMID 26191376 DOI: 10.1021/acs.jpclett.5b00966  0.32
2015 Eames C, Frost JM, Barnes PR, O'Regan BC, Walsh A, Islam MS. Ionic transport in hybrid lead iodide perovskite solar cells. Nature Communications. 6: 7497. PMID 26105623 DOI: 10.1038/ncomms8497  0.92
2015 Murray AT, Dowley MJ, Pradaux-Caggiano F, Baldansuren A, Fielding AJ, Tuna F, Hendon CH, Walsh A, Lloyd-Jones GC, John MP, Carbery DR. Catalytic Amine Oxidation under Ambient Aerobic Conditions: Mimicry of Monoamine Oxidase B. Angewandte Chemie (International Ed. in English). 54: 8997-9000. PMID 26087676 DOI: 10.1002/anie.201503654  0.76
2015 Sun L, Hendon CH, Minier MA, Walsh A, Dincă M. Million-Fold Electrical Conductivity Enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O). Journal of the American Chemical Society. 137: 6164-7. PMID 25932955 DOI: 10.1021/jacs.5b02897  0.76
2015 Murray AT, Frost JM, Hendon CH, Molloy CD, Carbery DR, Walsh A. Modular design of SPIRO-OMeTAD analogues as hole transport materials in solar cells. Chemical Communications (Cambridge, England). 51: 8935-8. PMID 25924849 DOI: 10.1039/c5cc02129d  0.92
2015 Parnell SR, Washington AL, Li K, Yan H, Stonaha P, Li F, Wang T, Walsh A, Chen WC, Parnell AJ, Fairclough JP, Baxter DV, Snow WM, Pynn R. Spin echo small angle neutron scattering using a continuously pumped (3)He neutron polarisation analyser. The Review of Scientific Instruments. 86: 023902. PMID 25725858 DOI: 10.1063/1.4909544  0.32
2015 Hendon CH, Wittering KE, Chen TH, Kaveevivitchai W, Popov I, Butler KT, Wilson CC, Cruickshank DL, Miljani? OŠ, Walsh A. Absorbate-induced piezochromism in a porous molecular crystal. Nano Letters. 15: 2149-54. PMID 25706577 DOI: 10.1021/acs.nanolett.5b00144  0.92
2015 Walsh AJ, Cook RS, Lee JH, Arteaga CL, Skala MC. Collagen density and alignment in responsive and resistant trastuzumab-treated breast cancer xenografts. Journal of Biomedical Optics. 20: 26004. PMID 25700233 DOI: 10.1117/1.JBO.20.2.026004  0.8
2015 Protesescu L, Yakunin S, Bodnarchuk MI, Krieg F, Caputo R, Hendon CH, Yang RX, Walsh A, Kovalenko MV. Nanocrystals of Cesium Lead Halide Perovskites (CsPbX₃, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut. Nano Letters. 15: 3692-6. PMID 25633588 DOI: 10.1021/nl5048779  0.76
2015 Skelton JM, Lora da Silva E, Crespo-Otero R, Hatcher LE, Raithby PR, Parker SC, Walsh A. Electronic excitations in molecular solids: bridging theory and experiment. Faraday Discussions. 177: 181-202. PMID 25631401 DOI: 10.1039/c4fd00168k  0.92
2015 Buckeridge J, Catlow CR, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. Physical Review Letters. 114: 016405. PMID 25615487  0.92
2015 Chambers MB, Wang X, Elgrishi N, Hendon CH, Walsh A, Bonnefoy J, Canivet J, Quadrelli EA, Farrusseng D, Mellot-Draznieks C, Fontecave M. Photocatalytic carbon dioxide reduction with rhodium-based catalysts in solution and heterogenized within metal-organic frameworks. Chemsuschem. 8: 603-8. PMID 25613479 DOI: 10.1002/cssc.201403345  0.76
2015 Park SS, Hontz ER, Sun L, Hendon CH, Walsh A, Van Voorhis T, Dincă M. Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal-organic frameworks. Journal of the American Chemical Society. 137: 1774-7. PMID 25597934 DOI: 10.1021/ja512437u  0.76
2015 Walsh A, Scanlon DO, Chen S, Gong XG, Wei SH. Self-regulation mechanism for charged point defects in hybrid halide perovskites. Angewandte Chemie (International Ed. in English). 54: 1791-4. PMID 25504875 DOI: 10.1002/anie.201409740  0.92
2015 Buckeridge J, Catlow CRA, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Buckeridge et al. Reply Physical Review Letters. 115. DOI: 10.1103/PhysRevLett.115.029702  0.92
2015 Buckeridge J, Catlow CRA, Scanlon DO, Keal TW, Sherwood P, Miskufova M, Walsh A, Woodley SM, Sokol AA. Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals Physical Review Letters. 114. DOI: 10.1103/PhysRevLett.114.016405  0.92
2015 Da Silva EL, Skelton JM, Parker SC, Walsh A. Phase stability and transformations in the halide perovskite CsSnI3 Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.144107  0.92
2015 Kim CE, Tak YJ, Butler KT, Walsh A, Soon A. Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.085307  0.92
2015 Hendon CH, Walsh A. Chemical principles underpinning the performance of the metal-organic framework HKUST-1 Chemical Science. 6: 3674-3683. DOI: 10.1039/c5sc01489a  0.76
2015 Hendon CH, Yang RX, Burton LA, Walsh A. Assessment of polyanion (BF4- and PF6-) substitutions in hybrid halide perovskites Journal of Materials Chemistry A. 3: 9067-9070. DOI: 10.1039/c4ta05284f  0.92
2015 Skelton JM, Crespo-Otero R, Hatcher LE, Parker SC, Raithby PR, Walsh A. Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)] Crystengcomm. 17: 383-394. DOI: 10.1039/c4ce01411a  0.92
2015 Leguy AMA, Frost JM, McMahon AP, Sakai VG, Kochelmann W, Law C, Li X, Foglia F, Walsh A, O'Regan BC, Nelson J, Cabral JT, Barnes PRF. The dynamics of methylammonium ions in hybrid organic-inorganic perovskite solar cells Nature Communications. 6. DOI: 10.1038/ncomms8124  0.92
2015 Protesescu L, Yakunin S, Bodnarchuk MI, Krieg F, Caputo R, Hendon CH, Yang RX, Walsh A, Kovalenko MV. Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut Nano Letters. 15: 3692-3696. DOI: 10.1021/nl5048779  0.92
2015 Sun L, Hendon CH, Minier MA, Walsh A, Dincə M. Million-fold electrical conductivity enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O) Journal of the American Chemical Society. 137: 6164-6167. DOI: 10.1021/jacs.5b02897  0.76
2015 Park SS, Hontz ER, Sun L, Hendon CH, Walsh A, Van Voorhis T, Dincə M. Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal-organic frameworks Journal of the American Chemical Society. 137: 1774-1777. DOI: 10.1021/ja512437u  0.76
2015 Crespo-Otero R, Walsh A. Variation in surface ionization potentials of pristine and hydrated BiVO4 Journal of Physical Chemistry Letters. 6: 2379-2383. DOI: 10.1021/acs.jpclett.5b00966  0.32
2015 Buckeridge J, Butler KT, Catlow CRA, Logsdail AJ, Scanlon DO, Shevlin SA, Woodley SM, Sokol AA, Walsh A. Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination Chemistry of Materials. 27: 3844-3851. DOI: 10.1021/acs.chemmater.5b00230  0.92
2015 Chambers MB, Wang X, Elgrishi N, Hendon CH, Walsh A, Bonnefoy J, Canivet J, Quadrelli EA, Farrusseng D, Mellot-Draznieks C, Fontecave M. Photocatalytic carbon dioxide reduction with rhodiumbased catalysts in solution and heterogenized within metal-organic frameworks Chemsuschem. 8: 603-608. DOI: 10.1002/cssc.201403345  0.92
2015 Murray AT, Dowley MJH, Pradaux-Caggiano F, Baldansuren A, Fielding AJ, Tuna F, Hendon CH, Walsh A, Lloyd-Jones GC, John MP, Carbery DR. Catalytic Amine Oxidation under Ambient Aerobic Conditions: Mimicry of Monoamine Oxidase B Angewandte Chemie - International Edition. 54: 8997-9000. DOI: 10.1002/anie.201503654  0.92
2015 Walsh A, Scanlon DO, Chen S, Gong XG, Wei SH. Self-regulation mechanism for charged point defects in hybrid halide perovskites Angewandte Chemie - International Edition. 54: 1791-1794. DOI: 10.1002/anie.201409740  0.92
2014 Bristow JK, Tiana D, Walsh A. Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF. Journal of Chemical Theory and Computation. 10: 4644-4652. PMID 25574157 DOI: 10.1021/ct500515h  0.64
2014 Butler KT, Hendon CH, Walsh A. Electronic structure modulation of metal-organic frameworks for hybrid devices. Acs Applied Materials & Interfaces. 6: 22044-50. PMID 25436990 DOI: 10.1021/am507016r  0.76
2014 Woodall CH, Fuertes S, Beavers CM, Hatcher LE, Parlett A, Shepherd HJ, Christensen J, Teat SJ, Intissar M, Rodrigue-Witchel A, Suffren Y, Reber C, Hendon CH, Tiana D, Walsh A, et al. Tunable trimers: using temperature and pressure to control luminescent emission in gold(I) pyrazolate-based trimers. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 16933-42. PMID 25331304 DOI: 10.1002/chem.201404058  0.92
2014 Tiana D, Hendon CH, Walsh A. Ligand design for long-range magnetic order in metal-organic frameworks. Chemical Communications (Cambridge, England). 50: 13990-3. PMID 25266671 DOI: 10.1039/c4cc06433j  0.76
2014 Frost JM, Butler KT, Brivio F, Hendon CH, van Schilfgaarde M, Walsh A. Atomistic origins of high-performance in hybrid halide perovskite solar cells. Nano Letters. 14: 2584-90. PMID 24684284 DOI: 10.1021/nl500390f  0.92
2014 Tiana D, Hendon CH, Walsh A, Vaid TP. Computational screening of structural and compositional factors for electrically conductive coordination polymers. Physical Chemistry Chemical Physics : Pccp. 16: 14463-72. PMID 24569694 DOI: 10.1039/c4cp00008k  0.92
2014 Butler KT, Hendon CH, Walsh A. Electronic chemical potentials of porous metal-organic frameworks. Journal of the American Chemical Society. 136: 2703-6. PMID 24447027 DOI: 10.1021/ja4110073  0.76
2014 Walsh A, Butler KT. Prediction of electron energies in metal oxides. Accounts of Chemical Research. 47: 364-72. PMID 24066925 DOI: 10.1021/ar400115x  0.68
2013 Hendon CH, Tiana D, Fontecave M, Sanchez C, D'arras L, Sassoye C, Rozes L, Mellot-Draznieks C, Walsh A. Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization. Journal of the American Chemical Society. 135: 10942-5. PMID 23841821 DOI: 10.1021/ja405350u  0.76
2013 Scanlon DO, Dunnill CW, Buckeridge J, Shevlin SA, Logsdail AJ, Woodley SM, Catlow CR, Powell MJ, Palgrave RG, Parkin IP, Watson GW, Keal TW, Sherwood P, Walsh A, Sokol AA. Band alignment of rutile and anatase TiOâ‚‚. Nature Materials. 12: 798-801. PMID 23832124 DOI: 10.1038/nmat3697  0.92
2013 Bristow JK, Parker SC, Catlow CR, Woodley SM, Walsh A. Microscopic origin of the optical processes in blue sapphire. Chemical Communications (Cambridge, England). 49: 5259-61. PMID 23632734 DOI: 10.1039/c3cc41506f  0.92
2013 Chen S, Walsh A, Gong XG, Wei SH. Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers. Advanced Materials (Deerfield Beach, Fla.). 25: 1522-39. PMID 23401176 DOI: 10.1002/adma.201203146  0.92
2013 Liu HR, Yang JH, Zhang YY, Chen S, Walsh A, Xiang H, Gong X, Wei SH. Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting. Physical Chemistry Chemical Physics : Pccp. 15: 1778-81. PMID 23258482 DOI: 10.1039/c2cp44484d  0.92
2013 Walsh A, Kehoe AB, Temple DJ, Watson GW, Scanlon DO. PbO2: from semi-metal to transparent conducting oxide by defect chemistry control. Chemical Communications (Cambridge, England). 49: 448-50. PMID 23205392 DOI: 10.1039/c2cc35928f  0.96
2012 Hendon CH, Tiana D, Walsh A. Conductive metal-organic frameworks and networks: fact or fantasy? Physical Chemistry Chemical Physics : Pccp. 14: 13120-32. PMID 22858739 DOI: 10.1039/c2cp41099k  0.76
2012 Turner DL, Stone KH, Stephens PW, Walsh A, Singh MP, Vaid TP. Synthesis, characterization, and calculated electronic structure of the crystalline metal-organic polymers [Hg(SC6H4S)(en)]n and [Pb(SC6H4S)(dien)]n. Inorganic Chemistry. 51: 370-6. PMID 22136165 DOI: 10.1021/ic201779a  0.92
2011 Scanlon DO, Kehoe AB, Watson GW, Jones MO, David WI, Payne DJ, Egdell RG, Edwards PP, Walsh A. Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment. Physical Review Letters. 107: 246402. PMID 22243014  0.96
2011 Walsh A, Catlow CR, Miskufova M, Sokol AA. Electron and hole stability in GaN and ZnO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 334217. PMID 21813955 DOI: 10.1088/0953-8984/23/33/334217  0.48
2011 Walsh A, Da Silva JL, Wei SH. Multi-component transparent conducting oxides: progress in materials modelling. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 334210. PMID 21813942 DOI: 10.1088/0953-8984/23/33/334210  0.36
2011 Walsh A, Payne DJ, Egdell RG, Watson GW. Stereochemistry of post-transition metal oxides: revision of the classical lone pair model. Chemical Society Reviews. 40: 4455-63. PMID 21666920 DOI: 10.1039/c1cs15098g  0.92
2011 Catlow CR, Sokol AA, Walsh A. Microscopic origins of electron and hole stability in ZnO. Chemical Communications (Cambridge, England). 47: 3386-8. PMID 21327201 DOI: 10.1039/c1cc10314h  0.48
2010 Zhang KH, Walsh A, Catlow CR, Lazarov VK, Egdell RG. Surface energies control the self-organization of oriented In2O3 nanostructures on cubic zirconia. Nano Letters. 10: 3740-6. PMID 20718401 DOI: 10.1021/nl102403t  0.92
2010 Sokol AA, Catlow CR, Miskufova M, Shevlin SA, Al-Sunaidi AA, Walsh A, Woodley SM. On the problem of cluster structure diversity and the value of data mining. Physical Chemistry Chemical Physics : Pccp. 12: 8438-45. PMID 20614093 DOI: 10.1039/c0cp00068j  0.92
2010 Walsh A, Woodley SM. Evolutionary structure prediction and electronic properties of indium oxide nanoclusters. Physical Chemistry Chemical Physics : Pccp. 12: 8446-53. PMID 20603669 DOI: 10.1039/c0cp00056f  0.92
2010 Walsh A, Catlow CR. Photostimulated reduction processes in a titania hybrid metal-organic framework. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 2341-4. PMID 20593438 DOI: 10.1002/cphc.201000306  0.48
2009 Scanlon DO, Morgan BJ, Watson GW, Walsh A. Acceptor levels in p-type Cu(2)O: rationalizing theory and experiment. Physical Review Letters. 103: 096405. PMID 19792817  0.96
2008 Walsh A, Da Silva JL, Wei SH. Theoretical description of carrier mediated magnetism in cobalt doped ZnO. Physical Review Letters. 100: 256401. PMID 18643681 DOI: 10.1103/PhysRevLett.100.256401  0.36
2008 Walsh A, Da Silva JL, Wei SH, Körber C, Klein A, Piper LF, DeMasi A, Smith KE, Panaccione G, Torelli P, Payne DJ, Bourlange A, Egdell RG. Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy. Physical Review Letters. 100: 167402. PMID 18518246 DOI: 10.1103/PhysRevLett.100.167402  0.92
2006 Payne DJ, Egdell RG, Walsh A, Watson GW, Guo J, Glans PA, Learmonth T, Smith KE. Electronic origins of structural distortions in post-transition metal oxides: experimental and theoretical evidence for a revision of the lone pair model. Physical Review Letters. 96: 157403. PMID 16712195 DOI: 10.1103/PhysRevLett.96.157403  0.92
2005 Walsh A, Watson GW. Influence of the anion on lone pair formation in Sn(II) monochalcogenides: a DFT study. The Journal of Physical Chemistry. B. 109: 18868-75. PMID 16853428 DOI: 10.1021/jp051822r  0.96
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