Crystal structure prediction from first principles von Woodley, Scott M, Catlow, Richard

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Structure prediction of crystals, surfaces and nanoparticles von Woodley, Scott M., Day, Graeme M., Catlow, R.

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Knowledge Led Master Code Search for Atomic and Electronic Structures of LaF3 Nanoclusters on Hybrid Rigid Ion–Shell Model–DFT Landscapes von Woodley, Scott M

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Why Are Polar Surfaces of ZnO Stable? von Mora-Fonz, David, Lazauskas, Tomas, Farrow, Matthew R, Catlow, C. Richard A, Woodley, Scott M, Sokol, Alexey A

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Band alignment of rutile and anatase TiO2 von Scanlon, David O., Dunnill, Charles W., Buckeridge, John, Shevlin, Stephen A., Logsdail, Andrew J., Woodley, Scott M., Catlow, C. Richard A., Powell, Michael. J., Palgrave, Robert G., Parkin, Ivan P., Watson, Graeme W., Keal, Thomas W., Sherwood, Paul, Walsh, Aron, Sokol, Alexey A.

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Discharging of Ramsdellite MnO 2 Cathode in a Lithium-Ion Battery von Jee, Woongkyu, Sokol, Alexey A, Xu, Cyril, Camino, Bruno, Zhang, Xingfan, Woodley, Scott M

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Discharging of Ramsdellite MnO2 Cathode in a Lithium-Ion Battery von Jee, Woongkyu, Sokol, Alexey A., Xu, Cyril, Camino, Bruno, Zhang, Xingfan, Woodley, Scott M.

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Donor and acceptor characteristics of native point defects in GaN von Xie, Zijuan, Sui, Yu, Buckeridge, John, Catlow, C Richard A, Keal, Thomas W, Sherwood, Paul, Walsh, Aron, Farrow, Matthew R, Scanlon, David O, Woodley, Scott M, Sokol, Alexey A

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Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination von Buckeridge, John, Butler, Keith T, Catlow, C. Richard A, Logsdail, Andrew J, Scanlon, David O, Shevlin, Stephen A, Woodley, Scott M, Sokol, Alexey A, Walsh, Aron

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An efficient genetic algorithm for structure prediction at the nanoscale von Lazauskas, Tomas, Sokol, Alexey A, Woodley, Scott M

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Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles von Balestra, Salvador R. G, Martínez-Haya, Bruno, Cruz-Hernández, Norge, Lewis, Dewi W, Woodley, Scott M, Semino, Rocio, Maurin, Guillaume, Ruiz-Salvador, A. Rabdel, Hamad, Said

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Supercomputing modelling of advanced materials: preface von Catlow, C Richard A, De Leeuw, Nora H, Michaelides, Angelos, Woodley, Scott M

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Multiscale QM/MM modelling of catalytic systems with ChemShell von Lu, You, Sen, Kakali, Yong, Chin, Gunn, David S. D, Purton, John A, Guan, Jingcheng, Desmoutier, Alec, Abdul Nasir, Jamal, Zhang, Xingfan, Zhu, Lei, Hou, Qing, Jackson-Masters, Joe, Watts, Sam, Hanson, Rowan, Thomas, Harry N, Jayawardena, Omal, Logsdail, Andrew J, Woodley, Scott M, Senn, Hans M, Sherwood, Paul, Catlow, C. Richard A, Sokol, Alexey A, Keal, Thomas W

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What is the best or most relevant global minimum for nanoclusters? Predicting, comparing and recycling cluster structures with WASP@N von Woodley, Scott M, Lazauskas, Tomas, Illingworth, Malcolm, Carter, Adam C, Sokol, Alexey A

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Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description von Berardo, Enrico, Hu, Han-Shi, Shevlin, Stephen A, Woodley, Scott M, Kowalski, Karol, Zwijnenburg, Martijn A

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Limits to Doping of Wide Band Gap Semiconductors von Walsh, Aron, Buckeridge, John, Catlow, C. Richard A, Jackson, Adam J, Keal, Thomas W, Miskufova, Martina, Sherwood, Paul, Shevlin, Stephen A, Watkins, Mathew B, Woodley, Scott M, Sokol, Alexey A

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Modelling nano-clusters and nucleation von RICHARD, C, CATLOW, A, BROMLEY, Stefan T, HAMAD, Said, MORA-FONZ, Miguel, SOKOL, Alexey A, WOODLEY, Scott M

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Structural and Optical Properties of Mg and Cd Doped ZnO Nanoclusters von Woodley, Samson B, Sokol, Alexey A, Catlow, C. Richard A, Al-Sunaidi, Abdullah A, Woodley, Scott M

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Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies von Hou, Qing, Buckeridge, John, Lazauskas, Tomas, Mora-Fonz, David, Sokol, Alexey A, Woodley, Scott M, Catlow, C. Richard A

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Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case von Mora-Fonz, David, Lazauskas, Tomas, Woodley, Scott M, Bromley, Stefan T, Catlow, C. Richard A, Sokol, Alexey A

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