Thomas W. Keal
Daresbury Laboratory(GB)
Publications by Year
Research Areas
Advanced Chemical Physics Studies, Catalytic Processes in Materials Science, Electronic and Structural Properties of Oxides, Machine Learning in Materials Science, ZnO doping and properties
Most-Cited Works
- → Band alignment of rutile and anatase TiO2(2013)2,258 cited
- → DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations(2009)637 cited
- → ChemShell—a modular software package for QM/MM simulations(2013)502 cited
- → Assessment of a Coulomb-attenuated exchange–correlation energy functional(2005)472 cited
- → The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations(2003)268 cited
- → Implementation of surface hopping molecular dynamics using semiempirical methods(2008)256 cited
- → A semiempirical generalized gradient approximation exchange-correlation functional(2004)232 cited
- → Semiempirical hybrid functional with improved performance in an extensive chemical assessment(2005)149 cited
- → Comparison of algorithms for conical intersection optimisation using semiempirical methods(2007)142 cited
- → Deep vs shallow nature of oxygen vacancies and consequentn-type carrier concentrations in transparent conducting oxides(2018)112 cited