Thomas W. Keal
Daresbury Laboratory
43 Papers
137 Citations
Thomas W. Keal is an academic researcher from Daresbury Laboratory. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 21, co-authored 34 publications. Previous affiliations of Thomas W. Keal include Max Planck Society & Durham University.
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Papers
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.
2.1K
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.
615
Assessment of a Coulomb-attenuated exchange-correlation energy functional.
Michael J. G. Peach,Trygve Helgaker,Paweł Sałek,Thomas W. Keal,Ola B. Lutnæs,David J. Tozer,Nicholas C. Handy +6 more
TL;DR: The recently proposed CAM-B3LYP exchange-correlation energy functional, based on a partitioning of the r operator in the exchange interaction into long- and short-range components, is assessed for the determination of molecular thermochemistry, structures, and second order response properties.
486
ChemShell—a modular software package for QM/MM simulations
TL;DR: A number of options including parallel execution based on the message‐passing capabilities of the interfaced packages and task‐farming for applications in which a number of individual QM, MM, or QM/MM calculations can performed simultaneously are described.
470
The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
Thomas W. Keal,David J. Tozer +1 more
TL;DR: In this article, a simple gradient correction to the local density approximation function is proposed to improve the structure of the exchange correlation potential, which provides uncoupled isotropic and anisotropic nuclear magnetic resonance shielding constants.
263