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Paul Sherwood

STFC Daresbury Laboratory

42H-index
142Paper Count
1.1WCitation Count
Published Papers 30
Publication Date
Overcoming the compensation of acceptors in GaN:Mg by defect complex formation
err2023-08-04
err2
errOAAI
errXie, Zijuan; Buckeridge, John; Catlow, C. Richard A.; Zhang, Anping; Keal, Thomas W.; Sherwood, Paul; Lu, You; Woodley, Scott M.; Sokol, Alexey A.
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Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems
err2023-05-22
err6
errOAAI
errGuan, Jingcheng; Lu, You; Sen, Kakali; Nasir, Jamal Abdul; Desmoutier, Alec W. W.; Hou, Qing; Zhang, Xingfan; Logsdail, Andrew J. J.; Dutta, Gargi; Beale, Andrew M. M.; Strange, Richard W. W.; Yong, Chin; Sherwood, Paul; Senn, Hans M. M.; Catlow, C. Richard A.; Keal, Thomas W. W.; Sokol, Alexey A. A.
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Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment
err2018-12-04
err66
errOAAI
errLu, You; Farrow, Matthew R.; Fayon, Pierre; Logsdail, Andrew J.; Sokol, Alexey A.; Catlow, C. Richard A.; Sherwood, Paul; Keal, Thomas W.
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Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO
err2018-11-14
err10
errOAAI
errLogsdail, Andrew J.; Downing, Christopher A.; Keal, Thomas W.; Sherwood, Paul; Sokol, Alexey A.; Catlow, C. Richard A.
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Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides
err2018-05-25
err115
errOAAI
errBuckeridge, J.; Catlow, C. R. A.; Farrow, M. R.; Logsdail, A. J.; Scanlon, D. O.; Keal, T. W.; Sherwood, P.; Woodley, S. M.; Sokol, A. A.; Walsh, A.
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Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework
err2014-07-10
err46
errOAAI
errBerger, Daniel; Logsdail, Andrew J.; Oberhofer, Harald; Farrow, Matthew R.; Catlow, C. Richard A.; Sherwood, Paul; Sokol, Alexey A.; Blum, Volker; Reuter, Karsten
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Limits to Doping of Wide Band Gap Semiconductors
err2013-07-31
err62
errOAAI
errWalsh, 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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ChemShell-a modular software package for QM/MM simulations
err2013-07-19
err438
errOAAI
errMetz, Sebastian; Kaestner, Johannes; Sokol, Alexey A.; Keal, Thomas W.; Sherwood, Paul
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Band alignment of rutile and anatase TiO2
err2013-07-07
err2.0K
PREAI
errScanlon, 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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The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age
err2011-10-14
err45
errOAAI
errAdams, Sam; de Castro, Pablo; Echenique, Pablo; Estrada, Jorge; Hanwell, Marcus D.; Murray-Rust, Peter; Sherwood, Paul; Thomas, Jens; Townsend, Joe
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Acceleration of the GAMESS-UK Electronic Structure Package on Graphical Processing Units
err2011-05-03
err50
PREAI
errWilkinson, Karl A.; Sherwood, Paul; Guest, Martyn F.; Naidoo, Kevin J.
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Multiscale methods for macromolecular simulations
err2008-10-01
err180
errOAAI
errSherwood, Paul; Brooks, Bernard R.; Sansom, Mark S. P.
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The growth of copper clusters over ZnO: The competition between planar and polyhedral clusters
err2008-04-18
err25
PREAI
errFrench, Samuel A.; Sokol, Alexey A.; Catlow, C. Richard A.; Sherwood, Paul
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Exploiting QM/MM capabilities in geometry optimization:: A microiterative approach using electrostatic embedding
err2007-03-10
err45
PREAI
errKaestner, Johannes; Thiel, Stephan; Senn, Hans Martin; Sherwood, Paul; Thiel, Walter
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Point defects in ZnO
err2007-01-01
err158
PREAI
errSokol, Alexey A.; French, Samuel A.; Bromley, Stefan T.; Catlow, C. Richard A.; van Dam, Huub J. J.; Sherwood, Paul
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Formation of heteroatom active sites in zeolites by hydrolysis and inversion
err2006-02-20
err30
PREAI
errTo, J; Sokol, AA; French, SA; Catlow, CRA; Sherwood, P; van Dam, HJJ
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