Concepedia

Thomas W. Keal

TW

31

Publications

3.6K

Citations

22

H-Index

2003

Active since

Affiliations

Daresbury Laboratory(Current)

University College London

Cardiff University

Durham University

Research Complex at Harwell

Thomas W. Keal is an author at Daresbury Laboratory specializing in natural sciences, engineering, and quantum chemistry.

ORCID

Top concepts

Publications per year

2003–2025

31

Publications

31

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations

Johannes Kästner, Joanne M. Carr, Thomas W. Keal et al. · The Journal of Physical Chemistry A · 2009 · 635 citations

<scp>C</scp>hem<scp>S</scp>hell—a modular software package for <scp>QM</scp>/<scp>MM</scp> simulations

Sebastian Metz, Johannes Kästner, Alexey A. Sokol et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2013 · 501 citations · Full text

, , +23

Assessment of a Coulomb-attenuated exchange–correlation energy functional

M J Peach, Trygve Helgaker, Paweł Sałek et al. · Physical Chemistry Chemical Physics · 2005 · 471 citations · Full text

The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations

Thomas W. Keal, David J. Tozer · The Journal of Chemical Physics · 2003 · 268 citations

, , +17

Implementation of surface hopping molecular dynamics using semiempirical methods

Eduardo Fabiano, Thomas W. Keal, Walter Thiel · Chemical Physics · 2008 · 256 citations

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