P
Paul Sherwood
Researcher at Daresbury Laboratory
Publications - 108
Citations - 8876
Paul Sherwood is an academic researcher from Daresbury Laboratory. The author has contributed to research in topics: Carbyne & QM/MM. The author has an hindex of 36, co-authored 106 publications receiving 7990 citations. Previous affiliations of Paul Sherwood include University College London & University of Sheffield.
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Journal ArticleDOI
Band alignment of rutile and anatase TiO2
David O. Scanlon,Charles W. Dunnill,John Buckeridge,Stephen A. Shevlin,Andrew J. Logsdail,Scott M. Woodley,C. Richard A. Catlow,Michael Powell,Robert G. Palgrave,Ivan P. Parkin,Graeme W. Watson,Thomas W. Keal,Paul Sherwood,Aron Walsh,Alexey A. Sokol +14 more
TL;DR: It is demonstrated, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function.
Journal ArticleDOI
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
Paul Sherwood,Alex H. de Vries,Martyn F. Guest,Georg Schreckenbach,C. Richard A. Catlow,Samuel A. French,Alexey A. Sokol,Stefan T. Bromley,Walter Thiel,Alexander J. Turner,S. R. Billeter,Frank Terstegen,Stephan Thiel,John Kendrick,Stephen C. Rogers,John Casci,Mike Watson,Frank King,Elly J. Karlsen,Merethe Sjøvoll,Adil Fahmi,Ansgar Schäfer,Christian Lennartz +22 more
TL;DR: The work of the European project QUASI (Quantum Simulation in Industry, project EP25047) as mentioned in this paper has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems.
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Understanding the Behavior of Halogens as Hydrogen Bond Acceptors
TL;DR: In this article, the similarities and differences between the behavior of carbon-bound and terminal metal-bound halogens and halide ions as potential hydrogen bond acceptors have been extensively investigated through examination of many thousands of interactions present in crystal structures.
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The GAMESS-UK electronic structure package: algorithms, developments and applications
Martyn F. Guest,Ian J. Bush,Hubertus J. J. van Dam,Paul Sherwood,Jens M. H. Thomas,Joop H. van Lenthe,Remco W. A. Havenith,John Kendrick +7 more
TL;DR: Gamess-UK as mentioned in this paper is an ab initio quantum chemistry package that offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in complex reaction mechanisms.
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DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
TL;DR: A geometry optimizer, called DL-FIND, to be included in atomistic simulation codes, that can optimize structures in Cartesian coordinates, redundant internal coordinates, hybrid-delocalizedinternal coordinates, and also functions of more variables independent of atomic structures.