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

355 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
2024 Ogawa K, Abe R, Walsh A. Band Gap Narrowing by Suppressed Lone-Pair Activity of Bi. Journal of the American Chemical Society. 146: 5806-5810. PMID 38394698 DOI: 10.1021/jacs.4c00150  0.81
2023 Baldwin WJ, Liang X, Klarbring J, Dubajic M, Dell'Angelo D, Sutton C, Caddeo C, Stranks SD, Mattoni A, Walsh A, Csányi G. Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains. Small (Weinheim An Der Bergstrasse, Germany). e2303565. PMID 37736694 DOI: 10.1002/smll.202303565  0.521
2023 Grosso BF, Davies DW, Zhu B, Walsh A, Scanlon DO. Accessible chemical space for metal nitride perovskites. Chemical Science. 14: 9175-9185. PMID 37655035 DOI: 10.1039/d3sc02171h  0.508
2023 Ogawa K, Suzuki H, Walsh A, Abe R. Orbital Engineering in Sillén-Aurivillius Phase Bismuth Oxyiodide Photocatalysts through Interlayer Interactions. Chemistry of Materials : a Publication of the American Chemical Society. 35: 5532-5540. PMID 37521745 DOI: 10.1021/acs.chemmater.3c00932  0.814
2023 Son J, Ma S, Jung YK, Tan J, Jang G, Lee H, Lee CU, Lee J, Moon S, Jeong W, Walsh A, Moon J. Unraveling chirality transfer mechanism by structural isomer-derived hydrogen bonding interaction in 2D chiral perovskite. Nature Communications. 14: 3124. PMID 37253736 DOI: 10.1038/s41467-023-38927-2  0.764
2023 Nicolson A, Breternitz J, Kavanagh SR, Tomm Y, Morita K, Squires AG, Tovar M, Walsh A, Schorr S, Scanlon DO. Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide SnSbSI. Journal of the American Chemical Society. PMID 37253175 DOI: 10.1021/jacs.2c13336  0.506
2022 Wang S, Huang M, Wu YN, Chu W, Zhao J, Walsh A, Gong XG, Wei SH, Chen S. Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations. Nature Computational Science. 2: 486-493. PMID 38177803 DOI: 10.1038/s43588-022-00297-y  0.5
2022 Kavanagh SR, Savory CN, Liga SM, Konstantatos G, Walsh A, Scanlon DO. Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (CsTiX). The Journal of Physical Chemistry Letters. 13: 10965-10975. PMID 36414263 DOI: 10.1021/acs.jpclett.2c02436  0.55
2022 Andreasen JW, Arca E, Bowers JW, Bär M, Breternitz J, Dale PJ, Dimitrievska M, Fermin DJ, Ganose A, Hages CJ, Hobson T, Jaramillo R, Kavanagh SR, Kayastha P, Kondrotas R, ... ... Walsh A, et al. Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion. Faraday Discussions. PMID 36250438 DOI: 10.1039/d2fd90057b  0.455
2022 Agbenyeke R, Andreasen JW, Benhaddou N, Bowers JW, Breternitz J, Bär M, Dimitrievska M, Fermin DJ, Ganose A, Hawkins C, Jaramillo R, Kavanagh SR, Kondrotas R, Major JD, Mandati S, ... ... Walsh A, et al. Materials design and bonding: general discussion. Faraday Discussions. PMID 36250389 DOI: 10.1039/d2fd90058k  0.441
2022 Huang YT, Kavanagh SR, Righetto M, Rusu M, Levine I, Unold T, Zelewski SJ, Sneyd AJ, Zhang K, Dai L, Britton AJ, Ye J, Julin J, Napari M, Zhang Z, ... ... Walsh A, et al. Strong absorption and ultrafast localisation in NaBiS nanocrystals with slow charge-carrier recombination. Nature Communications. 13: 4960. PMID 36002464 DOI: 10.1038/s41467-022-32669-3  0.667
2022 Ganose AM, Scanlon DO, Walsh A, Hoye RLZ. The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond. Nature Communications. 13: 4715. PMID 35953493 DOI: 10.1038/s41467-022-32131-4  0.47
2022 Kavanagh SR, Scanlon DO, Walsh A, Freysoldt C. Impact of metastable defect structures on carrier recombination in solar cells. Faraday Discussions. PMID 35924554 DOI: 10.1039/d2fd00043a  0.552
2022 Ma S, Jung YK, Ahn J, Kyhm J, Tan J, Lee H, Jang G, Lee CU, Walsh A, Moon J. Elucidating the origin of chiroptical activity in chiral 2D perovskites through nano-confined growth. Nature Communications. 13: 3259. PMID 35672362 DOI: 10.1038/s41467-022-31017-9  0.772
2022 Verma S, Rivera M, Scanlon DO, Walsh A. Machine learned calibrations to high-throughput molecular excited state calculations. The Journal of Chemical Physics. 156: 134116. PMID 35395896 DOI: 10.1063/5.0084535  0.446
2022 Yang JM, Lee JH, Jung YK, Kim SY, Kim JH, Kim SG, Kim JH, Seo S, Park DA, Lee JW, Walsh A, Park JH, Park NG. Mixed-Dimensional Formamidinium Bismuth Iodides Featuring In-Situ Formed Type-I Band Structure for Convolution Neural Networks. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). e2200168. PMID 35307991 DOI: 10.1002/advs.202200168  0.784
2021 Doherty TAS, Nagane S, Kubicki DJ, Jung YK, Johnstone DN, Iqbal AN, Guo D, Frohna K, Danaie M, Tennyson EM, Macpherson S, Abfalterer A, Anaya M, Chiang YH, Crout P, ... ... Walsh A, et al. Stabilized tilted-octahedra halide perovskites inhibit local formation of performance-limiting phases. Science (New York, N.Y.). 374: 1598-1605. PMID 34941391 DOI: 10.1126/science.abl4890  0.77
2021 Krajewska CJ, Kavanagh SR, Zhang L, Kubicki DJ, Dey K, Gałkowski K, Grey CP, Stranks SD, Walsh A, Scanlon DO, Palgrave RG. Enhanced visible light absorption in layered CsBiBr through mixed-valence Sn(ii)/Sn(iv) doping. Chemical Science. 12: 14686-14699. PMID 34820084 DOI: 10.1039/d1sc03775g  0.691
2021 Yang JM, Jung YK, Lee JH, Kim YC, Kim SY, Seo S, Park DA, Kim JH, Jeong SY, Han IT, Park JH, Walsh A, Park NG. Asymmetric carrier transport in flexible interface-type memristor enables artificial synapses with sub-femtojoule energy consumption. Nanoscale Horizons. PMID 34668915 DOI: 10.1039/d1nh00452b  0.771
2021 Kavanagh SR, Savory CN, Scanlon DO, Walsh A. Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber SnSbSI. Materials Horizons. 8: 2709-2716. PMID 34617541 DOI: 10.1039/d1mh00764e  0.565
2021 Jung YK, Kim S, Kim YC, Walsh A. Low Barrier for Exciton Self-Trapping Enables High Photoluminescence Quantum Yield in CsCuI. The Journal of Physical Chemistry Letters. 8447-8452. PMID 34437809 DOI: 10.1021/acs.jpclett.1c02252  0.787
2021 Harnett-Caulfield L, Walsh A. Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals. The Journal of Chemical Physics. 155: 024113. PMID 34266274 DOI: 10.1063/5.0044866  0.301
2021 Whalley LD, van Gerwen P, Frost JM, Kim S, Hood SN, Walsh A. Giant Huang-Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells. Journal of the American Chemical Society. PMID 34102845 DOI: 10.1021/jacs.1c03064  0.461
2021 Huang YT, Kavanagh SR, Scanlon DO, Walsh A, Hoye R. Corrigendum: Perovskite-Inspired Materials for Photovoltaics and Beyond - From Design to Devices (2021 Nanotechnology 32 132004). Nanotechnology. PMID 34077912 DOI: 10.1088/1361-6528/ac074b  0.432
2021 Protesescu L, Calbo J, Williams K, Tisdale W, Walsh A, Dincă M. Colloidal nano-MOFs nucleate and stabilize ultra-small quantum dots of lead bromide perovskites. Chemical Science. 12: 6129-6135. PMID 33996009 DOI: 10.1039/d1sc00282a  0.505
2021 Kavanagh SR, Walsh A, Scanlon DO. Rapid Recombination by Cadmium Vacancies in CdTe. Acs Energy Letters. 6: 1392-1398. PMID 33869771 DOI: 10.1021/acsenergylett.1c00380  0.53
2021 Jedlicka E, Wang J, Mutch J, Jung YK, Went P, Mohammed J, Ziffer M, Giridharagopal R, Walsh A, Chu JH, Ginger DS. Bismuth Doping Alters Structural Phase Transitions in Methylammonium Lead Tribromide Single Crystals. The Journal of Physical Chemistry Letters. 2749-2755. PMID 33705146 DOI: 10.1021/acs.jpclett.1c00334  0.779
2020 Rahim W, Skelton JM, Savory CN, Evans IR, Evans JSO, Walsh A, Scanlon DO. Polymorph exploration of bismuth stannate using first-principles phonon mode mapping. Chemical Science. 11: 7904-7909. PMID 34909139 DOI: 10.1039/d0sc02995e  0.499
2020 Huang YT, Kavanagh SR, Scanlon DO, Walsh A, Hoye R. Perovskite-Inspired Materials for Photovoltaics and Beyond - From Design to Devices. Nanotechnology. PMID 33260167 DOI: 10.1088/1361-6528/abcf6d  0.508
2020 Muscarella LA, Hutter EM, Wittmann F, Woo YW, Jung YK, McGovern L, Versluis J, Walsh A, Bakker HJ, Ehrler B. Lattice Compression Increases the Activation Barrier for Phase Segregation in Mixed-Halide Perovskites. Acs Energy Letters. 5: 3152-3158. PMID 33072865 DOI: 10.1021/Acsenergylett.0C01474  0.795
2020 Doherty TAS, Winchester AJ, Macpherson S, Johnstone DN, Pareek V, Tennyson EM, Kosar S, Kosasih FU, Anaya M, Abdi-Jalebi M, Andaji-Garmaroudi Z, Wong EL, Madéo J, Chiang YH, Park JS, ... ... Walsh A, et al. Performance-limiting nanoscale trap clusters at grain junctions in halide perovskites. Nature. 580: 360-366. PMID 32296189 DOI: 10.1038/S41586-020-2184-1  0.791
2020 Yang RX, Skelton JM, da Silva EL, Frost JM, Walsh A. Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites. The Journal of Chemical Physics. 152: 024703. PMID 31941301 DOI: 10.1063/1.5131575  0.402
2020 Jones LAH, Linhart WM, Fleck N, Swallow JEN, Murgatroyd PAE, Shiel H, Featherstone TJ, Smiles MJ, Thakur PK, Lee T, Hardwick LJ, Alaria J, Jäckel F, Kudrawiec R, Burton LA, ... Walsh A, et al. Sn 5 s 2 lone pairs and the electronic structure of tin sulphides: A photoreflectance, high-energy photoemission, and theoretical investigation Physical Review Materials. 4: 74602. DOI: 10.1103/Physrevmaterials.4.074602  0.378
2020 Welch EW, Jung Y, Walsh A, Scolfaro L, Zakhidov A. A density functional theory study on the interface stability between CsPbBr3 and CuI Aip Advances. 10: 85023. DOI: 10.1063/5.0018925  0.383
2020 Golomb MJ, Calbo J, Bristow JK, Walsh A. Ligand engineering in Cu(II) paddle wheel metal–organic frameworks for enhanced semiconductivity Journal of Materials Chemistry. 8: 13160-13165. DOI: 10.1039/D0Ta04466K  0.424
2020 Kobayashi Y, Hirata K, Hood S, Yang H, Walsh A, Matsushita Y, Ishioka K. Crystal structure and metallization mechanism of the π-radical metal TED Chemical Science. DOI: 10.1039/D0Sc03521A  0.391
2020 Rahim W, Skelton JM, Savory CN, Evans IR, Evans JSO, Walsh A, Scanlon DO. Polymorph exploration of bismuth stannate using first-principles phonon mode mapping Chemical Science. 11: 7904-7909. DOI: 10.1039/D0Sc02995E  0.554
2020 Crovetto A, Kim S, Fischer M, Stenger N, Walsh A, Chorkendorff I, Vesborg PCK. Assessing the defect tolerance of kesterite-inspired solar absorbers Energy and Environmental Science. DOI: 10.1039/D0Ee02177F  0.545
2020 Kim S, Márquez JA, Unold T, Walsh A. Upper limit to the photovoltaic efficiency of imperfect crystals from first principles Energy and Environmental Science. 13: 1481-1491. DOI: 10.1039/D0Ee00291G  0.523
2020 Khenkin MV, Katz EA, Abate A, Bardizza G, Berry JJ, Brabec C, Brunetti F, Bulović V, Burlingame Q, Di Carlo A, Cheacharoen R, Cheng Y, Colsmann A, Cros S, Domanski K, ... ... Walsh A, et al. Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures Nature Energy. 5: 35-49. DOI: 10.1038/S41560-019-0529-5  0.549
2020 Moss B, Le H, Corby S, Morita K, Selim S, Sotelo-Vazquez C, Chen Y, Borthwick A, Wilson A, Blackman C, Durrant JR, Walsh A, Kafizas A. Anisotropic Electron Transport Limits Performance in Bi2WO6 Photoanodes Journal of Physical Chemistry C. 124: 18859-18867. DOI: 10.1021/Acs.Jpcc.0C03539  0.352
2020 Yang H, Savory CN, Morgan BJ, Scanlon DO, Skelton JM, Walsh A. Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery Cathodes Chemistry of Materials. 32: 7542-7550. DOI: 10.1021/Acs.Chemmater.0C02908  0.533
2020 Silva EL, Santos MC, Skelton JM, Yang T, Santos T, Parker SC, Walsh A. Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias Materials Today: Proceedings. 20: 373-382. DOI: 10.1016/J.Matpr.2019.10.076  0.571
2019 Davies DW, Savory CN, Frost JM, Scanlon DO, Morgan BJ, Walsh A. Descriptors for Electron and Hole Charge Carriers in Metal Oxides. The Journal of Physical Chemistry Letters. PMID 31875393 DOI: 10.1021/Acs.Jpclett.9B03398  0.594
2019 Wang H, Jia J, Wang L, Butler K, Song R, Casillas G, He L, Kherani NP, Perovic DD, Jing L, Walsh A, Dittmeyer R, Ozin GA. Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 6: 1902170. PMID 31763158 DOI: 10.1002/Advs.201902170  0.349
2019 Souto M, Calbo J, Mañas-Valero S, Walsh A, Mínguez Espallargas G. Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal-organic framework. Beilstein Journal of Nanotechnology. 10: 1883-1893. PMID 31598454 DOI: 10.3762/Bjnano.10.183  0.344
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  0.386
2019 Pastor E, Park JS, Steier L, Kim S, Grätzel M, Durrant JR, Walsh A, Bakulin AA. In situ observation of picosecond polaron self-localisation in α-FeO photoelectrochemical cells. Nature Communications. 10: 3962. PMID 31481691 DOI: 10.1038/S41467-019-11767-9  0.49
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  0.535
2019 Sachs M, Park JS, Pastor E, Kafizas A, Wilson AA, Francàs L, Gul S, Ling M, Blackman C, Yano J, Walsh A, Durrant JR. Effect of oxygen deficiency on the excited state kinetics of WO and implications for photocatalysis. Chemical Science. 10: 5667-5677. PMID 31293751 DOI: 10.1039/C9Sc00693A  0.341
2019 Zhang F, Kim DH, Lu H, Park JS, Larson B, Hu J, Gao L, Xiao C, Reid O, Chen X, Zhao Q, Ndione PF, Berry JJ, You W, Walsh A, et al. Enhanced Charge Transport in 2D Perovskite via Fluorination of Organic Cation. Journal of the American Chemical Society. PMID 30882210 DOI: 10.1021/Jacs.9B00972  0.336
2019 Ptak M, Svane KL, Walsh A, Paraguassu W. Stability and flexibility of heterometallic formate perovskites with the dimethylammonium cation: pressure-induced phase transitions. Physical Chemistry Chemical Physics : Pccp. PMID 30741281 DOI: 10.1039/C8Cp07131D  0.376
2019 Whalley LD, Frost JM, Morgan BJ, Walsh A. Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materials Physical Review B. 99. DOI: 10.1103/Physrevb.99.085207  0.416
2019 Kim S, Hood SN, Walsh A. Anharmonic lattice relaxation during nonradiative carrier capture Physical Review B. 100. DOI: 10.1103/Physrevb.100.041202  0.539
2019 Xie Z, Sui Y, Buckeridge J, Catlow CRA, Keal TW, Sherwood P, Walsh A, Farrow MR, Scanlon DO, Woodley SM, Sokol AA. Donor and acceptor characteristics of native point defects in GaN Journal of Physics D: Applied Physics. 52: 335104. DOI: 10.1088/1361-6463/Ab2033  0.579
2019 Park J, Kim S, Hood SN, Walsh A. Publisher's Note: “Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing” [Appl. Phys. Lett. 113, 212103 (2018)] Applied Physics Letters. 114: 259901. DOI: 10.1063/1.5094791  0.437
2019 Wilson JN, Frost JM, Wallace SK, Walsh A. Dielectric and ferroic properties of metal halide perovskites Apl Materials. 7: 010901. DOI: 10.1063/1.5079633  0.365
2019 Wallace SK, Butler KT, Hinuma Y, Walsh A. Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching Journal of Applied Physics. 125: 055703. DOI: 10.1063/1.5079485  0.4
2019 Wahila MJ, Lebens-Higgins ZW, Butler KT, Fritsch D, Treharne RE, Palgrave RG, Woicik JC, Morgan BJ, Walsh A, Piper LFJ. Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications Apl Materials. 7: 022509. DOI: 10.1063/1.5053683  0.397
2019 Jung Y, Calbo J, Park J, Whalley LD, Kim S, Walsh A. Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6 Journal of Materials Chemistry A. 7: 20254-20261. DOI: 10.1039/C9Ta06874K  0.464
2019 Calbo J, Golomb MJ, Walsh A. Redox-active metal–organic frameworks for energy conversion and storage Journal of Materials Chemistry A. 7: 16571-16597. DOI: 10.1039/C9Ta04680A  0.324
2019 Kim S, Park J, Hood S, Walsh A. Lone-pair effect on carrier capture in Cu2ZnSnS4solar cells Journal of Materials Chemistry A. 7: 2686-2693. DOI: 10.1039/C8Ta10130B  0.5
2019 Jones TW, Osherov A, Alsari M, Sponseller M, Duck BC, Jung YK, Settens C, Niroui F, Brenes R, Stan CV, Li Y, Abdi-Jalebi M, Tamura N, MacDonald JE, Burghammer M, ... ... Walsh A, et al. Lattice strain causes non-radiative losses in halide perovskites Energy and Environmental Science. 12: 596-606. DOI: 10.1039/C8Ee02751J  0.567
2019 Jones CL, Skelton JM, Parker SC, Raithby PR, Walsh A, Wilson CC, Thomas LH. Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour Crystengcomm. 21: 1626-1634. DOI: 10.1039/C8Ce02066C  0.434
2019 Park J, Walsh A. Embrace your defects Nature Energy. 4: 95-96. DOI: 10.1038/S41560-019-0329-Y  0.343
2019 Steele JA, Puech P, Monserrat B, Wu B, Yang RX, Kirchartz T, Yuan H, Fleury G, Giovanni D, Fron E, Keshavarz M, Debroye E, Zhou G, Sum TC, Walsh A, et al. Role of Electron–Phonon Coupling in the Thermal Evolution of Bulk Rashba-Like Spin-Split Lead Halide Perovskites Exhibiting Dual-Band Photoluminescence Acs Energy Letters. 4: 2205-2212. DOI: 10.1021/Acsenergylett.9B01427  0.349
2019 Morita K, Park JS, Kim S, Yasuoka K, Walsh A. Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides Journal of Physical Chemistry C. 123: 29155-29161. DOI: 10.1021/Acs.Jpcc.9B09806  0.529
2019 Kye Y, Yu C, Jong U, Ri K, Kim J, Choe S, Hong S, Li S, Wilson JN, Walsh A. Vacancy-Driven Stabilization of the Cubic Perovskite Polymorph of CsPbI3 The Journal of Physical Chemistry C. 123: 9735-9744. DOI: 10.1021/Acs.Jpcc.9B01552  0.359
2019 Davies DW, Butler KT, Walsh A. Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning Chemistry of Materials. 31: 7221-7230. DOI: 10.1021/Acs.Chemmater.9B01519  0.331
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  0.414
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  0.567
2018 Ptak M, Stefańska D, Gągor A, Svane KL, Walsh A, Paraguassu W. 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). Physical Chemistry Chemical Physics : Pccp. 20: 22284-22295. PMID 30123897 DOI: 10.1039/C8Cp03788D  0.37
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  0.396
2018 Souto M, Romero J, Calbo J, Vitorica-Yrezabal IJ, Zafra JL, Casado Cordón J, Ortí E, Walsh A, Minguez Espallargas G. Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal-Organic Framework. Journal of the American Chemical Society. PMID 30040405 DOI: 10.1021/Jacs.8B05890  0.344
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  0.332
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  0.411
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  0.502
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  0.35
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  0.369
2018 Buckeridge J, Catlow CRA, Farrow MR, Logsdail AJ, Scanlon DO, Keal TW, Sherwood P, Woodley SM, Sokol AA, Walsh A. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.054604  0.573
2018 Park J, Kim S, Walsh A. Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.014602  0.499
2018 McKechnie S, Frost JM, Pashov D, Azarhoosh P, Walsh A, van Schilfgaarde M. Dynamic symmetry breaking and spin splitting in metal halide perovskites Physical Review B. 98. DOI: 10.1103/Physrevb.98.085108  0.417
2018 Park J, Jung Y, Butler KT, Walsh A. Quick-start guide for first-principles modelling of semiconductor interfaces Journal of Physics: Energy. 1: 016001. DOI: 10.1088/2515-7655/Aad928  0.362
2018 Zhang Y, Chen S, Xu P, Xiang H, Gong X, Walsh A, Wei S. Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH 3 NH 3 PbI 3 * Chinese Physics Letters. 35: 036104. DOI: 10.1088/0256-307X/35/3/036104  0.546
2018 Park J, Kim S, Hood SN, Walsh A. Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing Applied Physics Letters. 113: 212103. DOI: 10.1063/1.5063793  0.496
2018 Park J, Kim S, Walsh A. Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors Journal of Applied Physics. 124: 165705. DOI: 10.1063/1.5053424  0.498
2018 Walsh A, Scanlon DO, Wei S. Preface for Special Topic: Earth abundant materials in solar cells Apl Materials. 6: 084401. DOI: 10.1063/1.5052266  0.517
2018 Monserrat B, Park J, Kim S, Walsh A. Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells Applied Physics Letters. 112: 193903. DOI: 10.1063/1.5028186  0.54
2018 Xie Z, Sui Y, Buckeridge J, Sokol AA, Keal TW, Walsh A. Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN Applied Physics Letters. 112: 262104. DOI: 10.1063/1.5026751  0.319
2018 Jong U, Yu C, Ri G, McMahon AP, Harrison N, Barnes PRF, Walsh A. Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites Journal of Materials Chemistry A. 6: 1067-1074. DOI: 10.1039/C7Ta09112E  0.312
2018 Park JS, Kim S, Xie Z, Walsh A. Point defect engineering in thin-film solar cells Nature Reviews Materials. 3: 194-210. DOI: 10.1038/S41578-018-0026-7  0.539
2018 Walsh A, Stranks SD. Taking Control of Ion Transport in Halide Perovskite Solar Cells Acs Energy Letters. 3: 1983-1990. DOI: 10.1021/Acsenergylett.8B00764  0.581
2018 Kim S, Park J, Walsh A. Correction to “Identification of Killer Defects in Kesterite Thin-Film Solar Cells” Acs Energy Letters. 3: 1077-1077. DOI: 10.1021/Acsenergylett.8B00528  0.442
2018 Kim S, Park J, Walsh A. Identification of Killer Defects in Kesterite Thin-Film Solar Cells Acs Energy Letters. 3: 496-500. DOI: 10.1021/Acsenergylett.7B01313  0.561
2018 Davies DW, Walsh A, Mudd JJ, McConville CF, Regoutz A, Kahk JM, Payne DJ, Dhanak VR, Hesp D, Pussi K, Lee T, Egdell RG, Zhang KHL. Identification of Lone-Pair Surface States on Indium Oxide The Journal of Physical Chemistry C. 123: 1700-1709. DOI: 10.1021/Acs.Jpcc.8B08623  0.365
2018 Kieslich G, Skelton JM, Armstrong J, Wu Y, Wei F, Svane KL, Walsh A, Butler KT. Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic–Inorganic Perovskite [CH3NH3]PbBr3 Chemistry of Materials. 30: 8782-8788. DOI: 10.1021/Acs.Chemmater.8B03164  0.355
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  0.778
2017 Frost JM, Whalley LD, Walsh A. Slow Cooling of Hot Polarons in Halide Perovskite Solar Cells. Acs Energy Letters. 2: 2647-2652. PMID 29250603 DOI: 10.1021/Acsenergylett.7B00862  0.318
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  0.479
2017 Bryant MJ, Skelton JM, Hatcher LE, Stubbs C, Madrid E, Pallipurath AR, Thomas LH, Woodall CH, Christensen J, Fuertes S, Robinson TP, Beavers CM, Teat SJ, Warren MR, Pradaux-Caggiano F, ... Walsh A, et al. A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor. Nature Communications. 8: 1800. PMID 29176716 DOI: 10.1038/S41467-017-01941-2  0.487
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  0.813
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  0.409
2017 Walsh A, Zunger A. Instilling defect tolerance in new compounds. Nature Materials. PMID 28869612 DOI: 10.1038/Nmat4973  0.325
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  0.67
2017 Addicoat M, Butler K, Farha O, Gagliardi L, Hajiahmadi Farmahini A, Hendon C, Jorge M, Kitagawa S, Lamberti C, Lee JM, Li J, Liu X, Moggach S, Ranocchiari M, Sarkisov L, ... ... Walsh A, et al. MOFs modeling and theory: general discussion. Faraday Discussions. PMID 28832694 DOI: 10.1039/C7Fd90045G  0.558
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  0.523
2017 Banerjee T, Bennett T, Butler K, Easun TL, Eddaoudi M, Forgan R, Gagliardi L, Hendon C, Jorge M, Lamberti C, Lee JM, Leus K, Li J, Lin W, Ranocchiari M, ... ... Walsh A, et al. Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion. Faraday Discussions. PMID 28832059 DOI: 10.1039/C7Fd90043K  0.599
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  0.388
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  0.339
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  0.319
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  0.66
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  0.709
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  0.787
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  0.804
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  0.528
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  0.563
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  0.819
2017 Svane KL, Walsh A. Quantifying Thermal Disorder in Metal-Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 421-429. PMID 28298951 DOI: 10.1021/Acs.Jpcc.6B10714  0.389
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  0.712
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  0.358
2017 Skelton JM, Raithby P, Walsh A, Parker S. Ab initio lattice dynamics for materials design and characterisation Acta Crystallographica Section a Foundations and Advances. 73: C77-C77. DOI: 10.1107/S2053273317094943  0.486
2017 Kumagai Y, Butler KT, Walsh A, Oba F. Theory of ionization potentials of nonmetallic solids Physical Review B. 95. DOI: 10.1103/Physrevb.95.125309  0.334
2017 Zhao D, Skelton JM, Hu H, La-o-vorakiat C, Zhu J, Marcus RA, Michel-Beyerle M, Lam YM, Walsh A, Chia EEM. Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy Applied Physics Letters. 111: 201903. DOI: 10.1063/1.4993524  0.327
2017 Skelton JM, Burton LA, Oba F, Walsh A. Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor Apl Materials. 5: 036101. DOI: 10.1063/1.4977868  0.411
2017 Butler KT, Worrall SD, Molloy CD, Hendon CH, Attfield MP, Dryfe RAW, Walsh A. Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks Journal of Materials Chemistry C. 5: 7726-7731. DOI: 10.1039/C7Tc03150E  0.621
2017 Burton LA, Kumagai Y, Walsh A, Oba F. DFT investigation into the underperformance of sulfide materials in photovoltaic applications Journal of Materials Chemistry A. 5: 9132-9140. DOI: 10.1039/C7Ta00673J  0.326
2017 Bristow JK, Butler KT, Svane KL, Gale JD, Walsh A. Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2 Journal of Materials Chemistry A. 5: 6226-6232. DOI: 10.1039/C7Ta00356K  0.31
2017 Wallace SK, Svane K, Huhn WP, Zhu T, Mitzi DB, Blum V, Walsh A. Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite Sustainable Energy & Fuels. 1: 1339-1350. DOI: 10.1039/C7Se00277G  0.309
2017 Wang T, Daiber B, Frost JM, Mann SA, Garnett EC, Walsh A, Ehrler B. Indirect to direct bandgap transition in methylammonium lead halide perovskite Energy & Environmental Science. 10: 509-515. DOI: 10.1039/C6Ee03474H  0.331
2017 Whalley LD, Crespo-Otero R, Walsh A. H-Center and V-Center Defects in Hybrid Halide Perovskites Acs Energy Letters. 2: 2713-2714. DOI: 10.1021/Acsenergylett.7B00995  0.329
2017 Jung Y, Butler KT, Walsh A. Halide Perovskite Heteroepitaxy: Bond Formation and Carrier Confinement at the PbS–CsPbBr3 Interface The Journal of Physical Chemistry C. 121: 27351-27356. DOI: 10.1021/Acs.Jpcc.7B10000  0.401
2017 Svane KL, Bristow JK, Walsh A. Anharmonic Origin of Giant Thermal Displacements in the Metal–Organic Framework UiO-67 The Journal of Physical Chemistry C. 121: 22010-22014. DOI: 10.1021/Acs.Jpcc.7B04757  0.304
2017 Santaclara JG, Olivos-Suarez AI, Gonzalez-Nelson A, Osadchii D, Nasalevich MA, van der Veen MA, Kapteijn F, Sheveleva AM, Veber SL, Fedin MV, Murray AT, Hendon CH, Walsh A, Gascon J. Revisiting the Incorporation of Ti(IV) in UiO-type Metal–Organic Frameworks: Metal Exchange versus Grafting and Their Implications on Photocatalysis Chemistry of Materials. 29: 8963-8967. DOI: 10.1021/Acs.Chemmater.7B03320  0.617
2017 Hoye RLZ, Schulz P, Schelhas LT, Holder AM, Stone KH, Perkins JD, Vigil-Fowler D, Siol S, Scanlon DO, Zakutayev A, Walsh A, Smith IC, Melot BC, Kurchin RC, Wang Y, et al. Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations Chemistry of Materials. 29: 1964-1988. DOI: 10.1021/Acs.Chemmater.6B03852  0.585
2017 Bondarchuk AN, Peter LM, Kissling GP, Madrid E, Aguilar-Martínez JA, Rymansaib Z, Iravani P, Gromboni M, Mascaro LH, Walsh A, Marken F. Vacuum-annealing induces sub-surface redox-states in surfactant-structured α-Fe2O3 photoanodes prepared by ink-jet printing Applied Catalysis B: Environmental. 211: 289-295. DOI: 10.1016/J.Apcatb.2017.04.047  0.321
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  0.584
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  0.327
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  0.498
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  0.493
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  0.583
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  0.605
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  0.369
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  0.715
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  0.391
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  0.365
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  0.672
2016 Leguy AM, Goñi AR, Frost JM, Skelton J, Brivio F, Rodríguez-Martínez X, Weber OJ, Pallipurath A, Alonso MI, Campoy-Quiles M, Weller MT, Nelson J, Walsh A, Barnes PR. Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites. Physical Chemistry Chemical Physics : Pccp. PMID 27346792 DOI: 10.1039/C6Cp03474H  0.757
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  0.63
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  0.535
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  0.736
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  0.668
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  0.334
2016 Brivio F, Caetano C, Walsh A. Thermodynamic Origin of Photoinstability in The CH3NH3Pb(I1-xBrx)3 Hybrid Halide Perovskite Alloy. The Journal of Physical Chemistry Letters. PMID 26952337 DOI: 10.1021/Acs.Jpclett.6B00226  0.774
2016 Frost JM, Walsh A. What Is Moving in Hybrid Halide Perovskite Solar Cells? Accounts of Chemical Research. PMID 26859250 DOI: 10.1021/Acs.Accounts.5B00431  0.365
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  0.624
2016 Walsh A, Butler KT, Hendon CH. Chemical principles for electroactive metal–organic frameworks Mrs Bulletin. 41: 870-876. DOI: 10.1557/Mrs.2016.243  0.577
2016 Butler KT, Svane K, Kieslich G, Cheetham AK, Walsh A. Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials Physical Review B. 94. DOI: 10.1103/Physrevb.94.180103  0.528
2016 Caetano C, Butler KT, Walsh A. Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions Physical Review B. 93. DOI: 10.1103/Physrevb.93.144205  0.325
2016 Kumagai Y, Burton LA, Walsh A, Oba F. Electronic Structure and Defect Physics of Tin Sulfides: SnS,Sn2S3, andSnS2 Physical Review Applied. 6. DOI: 10.1103/Physrevapplied.6.014009  0.419
2016 Shibuya T, Skelton JM, Jackson AJ, Yasuoka K, Togo A, Tanaka I, Walsh A. Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors Apl Materials. 4. DOI: 10.1063/1.4955401  0.327
2016 Azarhoosh P, McKechnie S, Frost JM, Walsh A, van Schilfgaarde M. Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells Apl Materials. 4: 091501. DOI: 10.1063/1.4955028  0.372
2016 Butler KT, McKechnie S, Azarhoosh P, van Schilfgaarde M, Scanlon DO, Walsh A. Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells Applied Physics Letters. 108: 112103. DOI: 10.1063/1.4943973  0.592
2016 Butler KT, Dringoli BJ, Zhou L, Rao PM, Walsh A, Titova LV. Ultrafast carrier dynamics in BiVO4 thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrations Journal of Materials Chemistry A. 4: 18516-18523. DOI: 10.1039/C6Ta07177E  0.32
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. DOI: 10.1039/c6sc00389c  0.533
2016 Cruickshank DL, Hendon CH, Verbeek MJR, Walsh A, Wilson CC. Polymorphism of the azobenzene dye compound methyl yellow Crystengcomm. 18: 3456-3461. DOI: 10.1039/C6Ce00387G  0.604
2016 Butler KT, Kumagai Y, Oba F, Walsh A. Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites Journal of Materials Chemistry C. 4: 1149-1158. DOI: 10.1039/C5Tc04091D  0.328
2016 Ganose AM, Butler KT, Walsh A, Scanlon DO. Relativistic electronic structure and band alignment of BiSI and BiSeI: Candidate photovoltaic materials Journal of Materials Chemistry A. 4: 2060-2068. DOI: 10.1039/C5Ta09612J  0.618
2016 Beecher AN, Semonin OE, Skelton JM, Frost JM, Terban MW, Zhai H, Alatas A, Owen JS, Walsh A, Billinge SJL. Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite Acs Energy Letters. 1: 880-887. DOI: 10.1021/Acsenergylett.6B00381  0.382
2016 Wahila MJ, Butler KT, Lebens-Higgins ZW, Hendon CH, Nandur AS, Treharne RE, Quackenbush NF, Sallis S, Mason K, Paik H, Schlom DG, Woicik JC, Guo J, Arena DA, White BE, ... ... Walsh A, et al. Lone-Pair Stabilization in Transparent Amorphous Tin Oxides: A Potential Route to p-Type Conduction Pathways Chemistry of Materials. 28: 4706-4713. DOI: 10.1021/Acs.Chemmater.6B01608  0.739
2016 Whittles TJ, Burton LA, Skelton JM, Walsh A, Veal TD, Dhanak VR. Band Alignments, Valence Bands, and Core Levels in the Tin Sulfides SnS, SnS2, and Sn2S3: Experiment and Theory Chemistry of Materials. 28: 3718-3726. DOI: 10.1021/Acs.Chemmater.6B00397  0.421
2016 Kieslich G, Forse AC, Sun S, Butler KT, Kumagai S, Wu Y, Warren MR, Walsh A, Grey CP, Cheetham AK. Role of Amine-Cavity Interactions in Determining the Structure and Mechanical Properties of the Ferroelectric Hybrid Perovskite [NH3NH2]Zn(HCOO)3 Chemistry of Materials. 28: 312-317. DOI: 10.1021/Acs.Chemmater.5B04143  0.504
2016 Xie Z, Sui Y, Buckeridge J, Catlow CRA, Keal TW, Sherwood P, Walsh A, Scanlon DO, Woodley SM, Sokol AA. Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM Physica Status Solidi (a). 214: 1600445. DOI: 10.1002/Pssa.201600445  0.552
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  0.645
2015 Bakulin AA, Selig O, Bakker HJ, Rezus YL, Müller C, Glaser T, Lovrincic R, Sun Z, Chen Z, Walsh A, Frost JM, Jansen TL. Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites. The Journal of Physical Chemistry Letters. 6: 3663-3669. PMID 26722739 DOI: 10.1021/Acs.Jpclett.5B01555  0.338
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  0.315
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  0.618
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  0.383
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  0.63
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  0.346
2015 Grancini G, Srimath Kandada AR, Frost JM, Barker AJ, De Bastiani M, Gandini M, Marras S, Lanzani G, Walsh A, Petrozza A. Role of Microstructure in the Electron-Hole Interaction of Hybrid Lead-Halide Perovskites. Nature Photonics. 9: 695-701. PMID 26442125 DOI: 10.1038/Nphoton.2015.151  0.414
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  0.312
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  0.685
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  0.528
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 DOI: 10.1103/Physrevlett.115.029702  0.442
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  0.378
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  0.351
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  0.578
2015 Leguy AM, Frost JM, McMahon AP, Sakai VG, Kochelmann W, Law C, Li X, Foglia F, Walsh A, O'Regan BC, Nelson J, Cabral JT, Barnes PR. The dynamics of methylammonium ions in hybrid organic-inorganic perovskite solar cells. Nature Communications. 6: 7124. PMID 26023041 DOI: 10.1038/Ncomms8124  0.316
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  0.703
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  0.631
2015 Walsh A. Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic-Inorganic Halide Perovskites. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 119: 5755-5760. PMID 25838846 DOI: 10.1021/Jp512420B  0.429
2015 Walsh A. Inorganic materials: The quest for new functionality. Nature Chemistry. 7: 274-5. PMID 25803462 DOI: 10.1038/Nchem.2213  0.323
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  0.641
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  0.622
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  0.519
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 DOI: 10.1103/Physrevlett.114.016405  0.589
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  0.584
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  0.741
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  0.647
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  0.373
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  0.494
2015 Brivio F, Frost JM, Skelton JM, Jackson AJ, Weber OJ, Weller MT, Goñi AR, Leguy AMA, Barnes PRF, Walsh A. Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.144308  0.757
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  0.511
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  0.641
2015 Butler KT, Crespo-Otero R, Buckeridge J, Scanlon DO, Bovill E, Lidzey D, Walsh A. Band energy control of molybdenum oxide by surface hydration Applied Physics Letters. 107. DOI: 10.1063/1.4937460  0.572
2015 Isherwood PJM, Butler KT, Walsh A, Walls JM. A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide Journal of Applied Physics. 118: 105702. DOI: 10.1063/1.4929752  0.398
2015 Skelton JM, Jackson AJ, Dimitrievska M, Wallace SK, Walsh A. Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4 Apl Materials. 3: 041102. DOI: 10.1063/1.4917044  0.364
2015 Kim CE, Skelton JM, Walsh A, Soon A. Solid-state chemistry of glassy antimony oxides Journal of Materials Chemistry C. 3: 11349-11356. DOI: 10.1039/C5Tc02191J  0.619
2015 Burton LA, Whittles TJ, Hesp D, Linhart WM, Skelton JM, Hou B, Webster RF, O'Dowd G, Reece C, Cherns D, Fermin DJ, Veal TD, Dhanak VR, Walsh A. Electronic and optical properties of single crystal SnS2: An earth-abundant disulfide photocatalyst Journal of Materials Chemistry A. 4: 1312-1318. DOI: 10.1039/C5Ta08214E  0.434
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  0.559
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  0.683
2015 Butler KT, Frost JM, Walsh A. Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3 Materials Horizons. 2: 228-231. DOI: 10.1039/C4Mh00174E  0.333
2015 Butler KT, Frost JM, Walsh A. Ferroelectric materials for solar energy conversion: Photoferroics revisited Energy and Environmental Science. 8: 838-848. DOI: 10.1039/C4Ee03523B  0.394
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  0.53
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  0.556
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  0.524
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  0.573
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  0.592
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  0.529
2015 Buckeridge J, Butler KT, Catlow CRA, Logsdail AJ, Scanlon DO, Shevlin SA, Woodley SM, Sokol AA, Walsh A. ChemInform Abstract: Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination. Cheminform. 46: no-no. DOI: 10.1002/chin.201531001  0.432
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  0.512
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  0.567
2015 Yuan Z, Chen S, Xiang H, Gong X, Walsh A, Park J, Repins I, Wei S. Engineering Solar Cell Absorbers by Exploring the Band Alignment and Defect Disparity: The Case of Cu- and Ag-Based Kesterite Compounds Advanced Functional Materials. 25: 6733-6743. DOI: 10.1002/Adfm.201502272  0.342
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  0.665
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  0.585
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  0.603
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  0.815
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  0.647
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  0.658
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  0.407
2014 Li C, Winzer T, Walsh A, Yan B, Stampfl C, Soon A. Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2 VI3 topological insulator nanofilms Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.075438  0.633
2014 Skelton JM, Parker SC, Togo A, Tanaka I, Walsh A. Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.205203  0.561
2014 Brivio F, Butler KT, Walsh A, van Schilfgaarde M. Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers Physical Review B. 89. DOI: 10.1103/Physrevb.89.155204  0.798
2014 Butler KT, Buckeridge J, Catlow CRA, Walsh A. Crystal electron binding energy and surface work function control of tin dioxide Physical Review B. 89. DOI: 10.1103/Physrevb.89.115320  0.366
2014 Buckeridge J, Scanlon DO, Veal TD, Ashwin MJ, Walsh A, Catlow CRA. N incorporation and associated localized vibrational modes in GaSb Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.014107  0.531
2014 Yoo SH, Butler KT, Soon A, Abbas A, Walls JM, Walsh A. Identification of critical stacking faults in thin-film CdTe solar cells Applied Physics Letters. 105. DOI: 10.1063/1.4892844  0.546
2014 Frost JM, Butler KT, Walsh A. Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells Apl Materials. 2. DOI: 10.1063/1.4890246  0.34
2014 Banai RE, Burton LA, Choi SG, Hofherr F, Sorgenfrei T, Walsh A, To B, Cröll A, Brownson JRS. Ellipsometric characterization and density-functional theory analysis of anisotropic optical properties of single-crystal α-SnS Journal of Applied Physics. 116. DOI: 10.1063/1.4886915  0.375
2014 Sallis S, Butler KT, Quackenbush NF, Williams DS, Junda M, Fischer DA, Woicik JC, Podraza NJ, White BE, Walsh A, Piper LFJ. Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen Applied Physics Letters. 104. DOI: 10.1063/1.4883257  0.318
2014 Shibuya T, Goto Y, Kamihara Y, Matoba M, Yasuoka K, Burton LA, Walsh A. From kesterite to stannite photovoltaics: Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy Applied Physics Letters. 104. DOI: 10.1063/1.4862030  0.319
2014 Jackson AJ, Walsh A. Abinitio thermodynamic model of Cu2ZnSnS4 Journal of Materials Chemistry A. 2: 7829-7836. DOI: 10.1039/C4Ta00892H  0.353
2014 Bristow JK, Tiana D, Parker SC, Walsh A. Defect chemistry of Ti and Fe impurities and aggregates in Al 2O3 Journal of Materials Chemistry A. 2: 6198-6208. DOI: 10.1039/C3Ta15322C  0.548
2014 Hendon CH, Carbery DR, Walsh A. Three-electron two-centred bonds and the stabilisation of cationic sulfur radicals Chem. Sci.. 5: 1390-1395. DOI: 10.1039/C3Sc53432D  0.595
2014 Yoo SH, Walsh A, Scanlon DO, Soon A. Electronic structure and band alignment of zinc nitride, Zn 3N2 Rsc Advances. 4: 3306-3311. DOI: 10.1039/C3Ra46558F  0.723
2014 Wang C, Chen S, Yang JH, Lang L, Xiang HJ, Gong XG, Walsh A, Wei SH. Design of I2-II-IV-VI4 semiconductors through element substitution: The thermodynamic stability limit and chemical trend Chemistry of Materials. 26: 3411-3417. DOI: 10.1021/Cm500598X  0.519
2014 Butler KT, Walsh A. Ultra-thin oxide films for band engineering: design principles and numerical experiments Thin Solid Films. 559: 64-68. DOI: 10.1016/J.Tsf.2013.10.108  0.356
2014 Buckeridge J, Scanlon DO, Walsh A, Catlow CRA. 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 Computer Physics Communications. 185: 330-338. DOI: 10.1016/J.Cpc.2013.08.026  0.539
2013 Buckeridge J, Bromley ST, Walsh A, Woodley SM, Catlow CR, Sokol AA. One-dimensional embedded cluster approach to modeling CdS nanowires. The Journal of Chemical Physics. 139: 124101. PMID 24089744 DOI: 10.1063/1.4820415  0.315
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  0.654
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  0.687
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  0.469
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  0.569
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  0.519
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  0.679
2013 Jackson AJ, Walsh A. Oxidation of GaN: An ab initio thermodynamic approach Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.165201  0.395
2013 Walsh A, Scanlon DO. Polymorphism of indium oxide: Materials physics of orthorhombic In 2O3 Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.161201  0.601
2013 Buckeridge J, Scanlon DO, Walsh A, Catlow CRA, Sokol AA. Dynamical response and instability in ceria under lattice expansion Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.214304  0.548
2013 Deng H, Wei S, Li S, Li J, Walsh A. Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors Physical Review B. 87. DOI: 10.1103/Physrevb.87.125203  0.583
2013 Brivio F, Walker AB, Walsh A. Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles Apl Materials. 1. DOI: 10.1063/1.4824147  0.798
2013 Burton LA, Walsh A. Band alignment in SnS thin-film solar cells: Possible origin of the low conversion efficiency Applied Physics Letters. 102. DOI: 10.1063/1.4801313  0.386
2013 Walsh A, Scanlon DO. Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride? Journal of Materials Chemistry C. 1: 3525-3528. DOI: 10.1039/C3Tc30690A  0.582
2013 Hendon CH, Tiana D, Murray AT, Carbery DR, Walsh A. Helical frontier orbitals of conjugated linear molecules Chemical Science. 4: 4278-4284. DOI: 10.1039/C3Sc52061G  0.614
2013 Hendon CH, Tiana D, Vaid TP, Walsh A. Thermodynamic and electronic properties of tunable II-VI and IV-VI semiconductor based metal-organic frameworks from computational chemistry Journal of Materials Chemistry C. 1: 95-100. DOI: 10.1039/C2Tc00108J  0.669
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. 49: 448-450. DOI: 10.1039/c2cc35928f  0.613
2013 Allen JP, Carey JJ, Walsh A, Scanlon DO, Watson GW. Electronic structures of antimony oxides Journal of Physical Chemistry C. 117: 14759-14769. DOI: 10.1021/Jp4026249  0.707
2013 Burton LA, Colombara D, Abellon RD, Grozema FC, Peter LM, Savenije TJ, Dennler G, Walsh A. Synthesis, characterization, and electronic structure of single-crystal SnS, Sn2S3, and SnS2 Chemistry of Materials. 25: 4908-4916. DOI: 10.1021/Cm403046M  0.433
2013 Walsh A, Buckeridge J, Catlow CRA, Jackson AJ, Keal TW, Miskufova M, Sherwood P, Shevlin SA, Watkins MB, Woodley SM, Sokol AA. Limits to doping of wide band gap semiconductors Chemistry of Materials. 25: 2924-2926. DOI: 10.1021/Cm402237S  0.446
2013 Lunt RA, Jackson AJ, Walsh A. Dielectric response of Fe2O3 crystals and thin films Chemical Physics Letters. 586: 67-69. DOI: 10.1016/J.Cplett.2013.09.023  0.321
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  0.651
2012 Dufton JT, Walsh A, Panchmatia PM, Peter LM, Colombara D, Islam MS. Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells. Physical Chemistry Chemical Physics : Pccp. 14: 7229-33. PMID 22514020 DOI: 10.1039/C2Cp40916J  0.428
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  0.382
2012 Shin D, Foord JS, Egdell RG, Walsh A. Electronic structure of CuCrO2 thin films grown on Al 2O3(001) by oxygen plasma assisted molecular beam epitaxy Journal of Applied Physics. 112. DOI: 10.1063/1.4768726  0.322
2012 Chen S, Wang LW, Walsh A, Gong XG, Wei SH. Abundance of CuZn+ SnZn and 2CuZn +Sn Zn defect clusters in kesterite solar cells Applied Physics Letters. 101. DOI: 10.1063/1.4768215  0.495
2012 Scanlon DO, Walsh A. Bandgap engineering of ZnSnP 2 for high-efficiency solar cells Applied Physics Letters. 100. DOI: 10.1063/1.4730375  0.579
2012 Walsh A, Catlow CRA, Galvelis R, Scanlon DO, Schiffmann F, Sokol AA, Woodley SM. Prediction on the existence and chemical stability of cuprous fluoride Chemical Science. 3: 2565-2569. DOI: 10.1039/C2Sc20321A  0.588
2012 Burton LA, Walsh A. Phase Stability of the Earth-Abundant Tin Sulfides SnS, SnS2, and Sn2S3 The Journal of Physical Chemistry C. 116: 24262-24267. DOI: 10.1021/Jp309154S  0.347
2012 Pussi K, Matilainen A, Dhanak VR, Walsh A, Egdell RG, Zhang KHL. Surface structure of In2O3(111) (1 × 1) determined by density functional theory calculations and low energy electron diffraction Surface Science. 606: 1-6. DOI: 10.1016/J.Susc.2011.07.014  0.327
2012 Burton LA, Walsh A. A photoactive titanate with a stereochemically active Sn lone pair: Electronic and crystal structure of Sn2TiO4 from computational chemistry Journal of Solid State Chemistry. 196: 157-160. DOI: 10.1016/J.Jssc.2012.06.013  0.425
2012 Maniopoulou A, Davidson ERM, Grau-Crespo R, Walsh A, Bush IJ, Catlow CRA, Woodley SM. Introducing k-point parallelism into VASP Computer Physics Communications. 183: 1696-1701. DOI: 10.1016/J.Cpc.2012.03.009  0.342
2012 Walsh A, Chen S, Wei SH, Gong XG. Kesterite thin-film solar cells: Advances in materials modelling of Cu 2 ZnSnS 4 Advanced Energy Materials. 2: 400-409. DOI: 10.1002/Aenm.201100630  0.553
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 DOI: 10.1103/Physrevlett.107.246402  0.713
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  0.425
2011 Zhang KH, Lazarov VK, Veal TD, Oropeza FE, McConville CF, Egdell RG, Walsh A. Thickness dependence of the strain, band gap and transport properties of epitaxial In2O3 thin films grown on Y-stabilised ZrO2(111). Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 334211. PMID 21813945 DOI: 10.1088/0953-8984/23/33/334211  0.305
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  0.532
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  0.582
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  0.366
2011 Chen S, Gong XG, Walsh A, Wei SH. Structural, electronic and defect properties of Cu 2ZnSn(S,Se) 4 alloys Materials Research Society Symposium Proceedings. 1370: 55-66. DOI: 10.1557/Opl.2011.764  0.483
2011 Zhai YT, Chen S, Yang JH, Xiang HJ, Gong XG, Walsh A, Kang J, Wei SH. Structural diversity and electronic properties of Cu2SnX 3 (X=S, Se): A first-principles investigation Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.075213  0.578
2011 Chen S, Gong XG, Duan CG, Zhu ZQ, Chu JH, Walsh A, Yao YG, Ma J, Wei SH. Band structure engineering of multinary chalcogenide topological insulators Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.245202  0.544
2011 Walsh A, Sokol AA, Catlow CRA. Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide Physical Review B. 83. DOI: 10.1103/Physrevb.83.224105  0.315
2011 Walsh A, Catlow CRA, Smith AGH, Sokol AA, Woodley SM. Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.220301  0.308
2011 Walsh A, Catlow CRA, Zhang KHL, Egdell RG. Control of the band-gap states of metal oxides by the application of epitaxial strain: The case of indium oxide Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.161202  0.363
2011 Chen S, Walsh A, Yang JH, Gong XG, Sun L, Yang PX, Chu JH, Wei SH. Compositional dependence of structural and electronic properties of Cu 2ZnSn(S,Se)4 alloys for thin film solar cells Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.125201  0.533
2011 Walsh A. Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic–inorganic PbS solids Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 467: 1970-1985. DOI: 10.1098/Rspa.2010.0514  0.44
2011 Walsh A. Surface oxygen vacancy origin of electron accumulation in indium oxide Applied Physics Letters. 98: 261910. DOI: 10.1063/1.3604811  0.386
2011 Payne DJ, Robinson MDM, Egdell RG, Walsh A, McNulty J, Smith KE, Piper LFJ. The nature of electron lone pairs in BiVO4 Applied Physics Letters. 98. DOI: 10.1063/1.3593012  0.376
2011 Walsh A, Woodley SM, Catlow CRA, Sokol AA. Potential energy landscapes for anion Frenkel-pair formation in ceria and india Solid State Ionics. 184: 52-56. DOI: 10.1016/J.Ssi.2010.08.010  0.385
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  0.315
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  0.396
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  0.408
2010 Catlow CR, Guo ZX, Miskufova M, Shevlin SA, Smith AG, Sokol AA, Walsh A, Wilson DJ, Woodley SM. Advances in computational studies of energy materials. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 368: 3379-456. PMID 20566517 DOI: 10.1098/Rsta.2010.0111  0.31
2010 Chen S, Walsh A, Luo Y, Yang JH, Gong XG, Wei SH. Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.195203  0.537
2010 Chen S, Yang J, Gong XG, Walsh A, Wei S. Intrinsic point defects and complexes in the quaternary kesterite semiconductorCu2ZnSnS4 Physical Review B. 81. DOI: 10.1103/Physrevb.81.245204  0.512
2010 Körber C, Krishnakumar V, Klein A, Panaccione G, Torelli P, Walsh A, Da Silva JLF, Wei SH, Egdell RG, Payne DJ. Electronic structure of In2 O3 and Sn-doped In 2 O3 by hard x-ray photoemission spectroscopy Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.165207  0.351
2010 O'Neil DH, Walsh A, Jacobs RMJ, Kuznetsov VL, Egdell RG, Edwards PP. Experimental and density-functional study of the electronic structure of In4Sn3O12 Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.085110  0.407
2010 Huda MN, Walsh A, Yan Y, Wei SH, Al-Jassim MM. Electronic, structural, and magnetic effects of 3d transition metals in hematite Journal of Applied Physics. 107: 123712. DOI: 10.1063/1.3432736  0.386
2010 Deng H, Li J, Li S, Xia J, Walsh A, Wei S. Origin of antiferromagnetism in CoO: A density functional theory study Applied Physics Letters. 96: 162508. DOI: 10.1063/1.3402772  0.509
2010 Chen S, Gong XG, Walsh A, Wei S. Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4 Applied Physics Letters. 96: 021902. DOI: 10.1063/1.3275796  0.527
2010 Walsh A, Catlow CRA. Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory Journal of Materials Chemistry. 20: 10438. DOI: 10.1039/C0Jm01816C  0.362
2010 Walsh A. Defect Processes in a PbS Metal Organic Framework: A Quantum-Confined Hybrid Semiconductor The Journal of Physical Chemistry Letters. 1: 1284-1287. DOI: 10.1021/Jz100312Y  0.411
2010 Kleiman-Shwarsctein A, Huda MN, Walsh A, Yan Y, Stucky GD, Hu Y, Al-Jassim MM, McFarland EW. Electrodeposited Aluminum-Doped α-Fe2O3Photoelectrodes: Experiment and Theory Chemistry of Materials. 22: 510-517. DOI: 10.1021/Cm903135J  0.356
2010 Sokol AA, Walsh A, Catlow CRA. Oxygen interstitial structures in close-packed metal oxides Chemical Physics Letters. 492: 44-48. DOI: 10.1016/J.Cplett.2010.04.029  0.331
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 DOI: 10.1103/Physrevlett.103.096405  0.652
2009 Scanlon DO, Walsh A, Morgan BJ, Watson GW. Competing defect mechanisms and hydrogen adsorption on Li-doped MgO low index surfaces: A DFT+U study? E-Journal of Surface Science and Nanotechnology. 7: 395-404. DOI: 10.1380/Ejssnt.2009.395  0.643
2009 Walsh A, Da Silva JLF, Wei S. Walsh, Da Silva, and Wei Reply: Physical Review Letters. 102. DOI: 10.1103/Physrevlett.102.159702  0.482
2009 Da Silva JLF, Walsh A, Wei S. Theoretical investigation of atomic and electronic structures ofGa2O3(ZnO)6 Physical Review B. 80. DOI: 10.1103/Physrevb.80.214118  0.522
2009 Huda MN, Yan Y, Walsh A, Wei SH, Al-Jassim MM. Group-IIIA versus IIIB delafossites: Electronic structure study Physical Review B. 80: 35205. DOI: 10.1103/Physrevb.80.035205  0.341
2009 Yang J, Chen S, Yin W, Gong XG, Walsh A, Wei S. Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in theB3,B4, andB8 structures Physical Review B. 79. DOI: 10.1103/Physrevb.79.245202  0.516
2009 Chen S, Gong XG, Walsh A, Wei S. Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI andI-III-VI2compounds Physical Review B. 79. DOI: 10.1103/Physrevb.79.165211  0.556
2009 Arnold T, Payne DJ, Bourlange A, Hu JP, Egdell RG, Piper LFJ, Colakerol L, De Masi A, Glans PA, Learmonth T, Smith KE, Guo J, Scanlon DO, Walsh A, Morgan BJ, et al. X-ray spectroscopic study of the electronic structure of CuCrO2 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.075102  0.658
2009 Walsh A, Silva JLFD, Yan Y, Al-Jassim MM, Wei S. Origin of electronic and optical trends in ternary In 2 O 3 (ZnO) n transparent conducting oxides (n=1,3,5) : Hybrid density functional theory calculations Physical Review B. 79: 73105. DOI: 10.1103/Physrevb.79.073105  0.546
2009 Scanlon DO, Walsh A, Morgan BJ, Watson GW, Payne DJ, Egdell RG. Effect of Cr substitution on the electronic structure of CuAl 1-xCrxO2 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.035101  0.665
2009 Da Silva JLF, Walsh A, Wei S, Lee H. Atomistic origins of the phase transition mechanism in Ge2Sb2Te5 Journal of Applied Physics. 106: 113509. DOI: 10.1063/1.3264883  0.51
2009 Chen S, Yin W, Yang J, Gong XG, Walsh A, Wei S. Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources Applied Physics Letters. 95: 052102. DOI: 10.1063/1.3193662  0.541
2009 Huda MN, Yan Y, Walsh A, Wei SH, Al-Jassim MM. Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys Applied Physics Letters. 94: 251907. DOI: 10.1063/1.3157840  0.329
2009 Li Y, Walsh A, Chen S, Yin W, Yang J, Li J, Da Silva JLF, Gong XG, Wei S. Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors Applied Physics Letters. 94: 212109. DOI: 10.1063/1.3143626  0.534
2009 Chen S, Gong XG, Walsh A, Wei S. Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights Applied Physics Letters. 94: 041903. DOI: 10.1063/1.3074499  0.572
2009 Walsh A, Ahn K, Shet S, Huda MN, Deutsch TG, Wang H, Turner JA, Wei S, Yan Y, Al-Jassim MM. Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment Energy & Environmental Science. 2: 774. DOI: 10.1039/B822903A  0.398
2009 Walsh A, Catlow CRA, Sokol AA, Woodley SM. Physical properties, intrinsic defects, and phase stability of indium sesquioxide Chemistry of Materials. 21: 4962-4969. DOI: 10.1021/Cm902280Z  0.36
2009 Walsh A, Da Silva JLF, Wei S. Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides Chemistry of Materials. 21: 5119-5124. DOI: 10.1021/Cm9020113  0.559
2009 Scanlon DO, Walsh A, Watson GW. Understanding the p-type conduction properties of the transparent conducting oxide cuBO2: A density functional theoryanalysis Chemistry of Materials. 21: 4568-4576. DOI: 10.1021/Cm9015113  0.701
2009 Walsh A, Yan Y, Huda MN, Al-Jassim MM, Wei SH. Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals Chemistry of Materials. 21: 547-551. DOI: 10.1021/Cm802894Z  0.399
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  0.545
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  0.535
2008 Walsh A, Silva JLFD, Wei SH. Symmetry-Induced Transparency in Conductive Metal Oxides for Optoelectronics Spie Newsroom. DOI: 10.1117/2.1200810.1368  0.302
2008 Walsh A, Da Silva JLF, Wei S. Origins of band-gap renormalization in degenerately doped semiconductors Physical Review B. 78. DOI: 10.1103/Physrevb.78.075211  0.549
2008 Zhu YZ, Chen GD, Ye H, Walsh A, Moon CY, Wei S. Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys Physical Review B. 77. DOI: 10.1103/Physrevb.77.245209  0.541
2008 Godinho KG, Watson GW, Walsh A, Green AJH, Payne DJ, Harmer J, Egdell RG. A comparative study of the electronic structures of SrCu2O 2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy Journal of Materials Chemistry. 18: 2798-2806. DOI: 10.1039/B719364E  0.591
2008 Godinho KG, Walsh A, Watson GW. Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2 The Journal of Physical Chemistry C. 113: 439-448. DOI: 10.1021/Jp807753T  0.575
2008 Walsh A, Yan Y, Al-Jassim MM, Wei S. Electronic, energetic, and chemical effects of intrinsic defects and Fe-doping of CoAl2O4: A DFT+U study Journal of Physical Chemistry C. 112: 12044-12050. DOI: 10.1021/Jp711566K  0.54
2008 Scanlon DO, Walsh A, Morgan BJ, Watson GW. An ab initio study of reduction of V2O5 through the formation of oxygen vacancies and Li intercalation Journal of Physical Chemistry C. 112: 9903-9911. DOI: 10.1021/Jp711334F  0.673
2008 Walsh A, Wei S. Filling the green gap: A first-principles study of the LiMg1-xZnxN alloy Physica Status Solidi (C). 5: 2326-2328. DOI: 10.1002/Pssc.200778404  0.358
2007 Walsh A, Wei S. Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting Physical Review B. 76. DOI: 10.1103/Physrevb.76.195208  0.562
2007 Walsh A, Wei SH, Yan Y, Al-Jassim MM, Turner JA, Woodhouse M, Parkinson BA. Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.165119  0.524
2007 Payne DJ, Egdell RG, Paolicelli G, Offi F, Panaccione G, Lacovig P, Monaco G, Vanko G, Walsh A, Watson GW, Guo J, Beamson G, Glans PA, Learmonth T, Smith KE. Nature of electronic states at the Fermi level of metallic β-Pb O2 revealed by hard x-ray photoemission spectroscopy Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.153102  0.369
2007 Payne DJ, Egdell RG, Law DSL, Glans PA, Learmonth T, Smith KE, Guo J, Walsh A, Watson GW. Experimental and theoretical study of the electronic structures of α-PbO and β-PbO2 Journal of Materials Chemistry. 17: 267-277. DOI: 10.1039/B612323F  0.59
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  0.585
2006 Walsh A, Watson GW, Payne DJ, Edgell RG, Guo J, Glans P, Learmonth T, Smith KE. Electronic structure of theαandδphases ofBi2O3: A combinedab initioand x-ray spectroscopy study Physical Review B. 73. DOI: 10.1103/Physrevb.73.235104  0.601
2006 Walsh A, Watson GW, Payne DJ, Atkinson G, Egdell RG. A theoretical and experimental study of the distorted pyrochlore Bi 2Sn2O7 Journal of Materials Chemistry. 16: 3452-3458. DOI: 10.1039/B606413B  0.612
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  0.579
2005 Glans PA, Learmonth T, Smith KE, Guo J, Walsh A, Watson GW, Terzi F, Egdell RG. Experimental and theoretical study of the electronic structure of HgO and Tl2O3 Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.235109  0.573
2005 Walsh A, Watson GW. The origin of the stereochemically active Pb(II) lone pair: DFT calculations on PbO and PbS Journal of Solid State Chemistry. 178: 1422-1428. DOI: 10.1016/J.Jssc.2005.01.030  0.585
2005 Payne DJ, Egdell RG, Hao W, Foord JS, Walsh A, Watson GW. Why is lead dioxide metallic? Chemical Physics Letters. 411: 181-185. DOI: 10.1016/J.Cplett.2005.06.023  0.609
2004 Walsh A, Watson GW. Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory Physical Review B. 70. DOI: 10.1103/Physrevb.70.235114  0.571
2004 Glans PA, Learmonth T, McGuinness C, Smith KE, Guo J, Walsh A, Watson GW, Egdell RG. On the involvement of the shallow core 5d level in the bonding in HgO Chemical Physics Letters. 399: 98-101. DOI: 10.1016/J.Cplett.2004.09.145  0.546
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