T. Keal

发表

Semiempirical hybrid functional with improved performance in an extensive chemical assessment.

T. Keal, D. Tozer, 2005, The Journal of chemical physics.

Implementation of surface hopping molecular dynamics using semiempirical methods

W. Thiel, T. Keal, E. Fabiano, 2008 .

Band alignment of rutile and anatase TiO₂.

A. Walsh, I. Parkin, S. Shevlin, 2013, Nature materials.

Assessment of a Coulomb-attenuated exchange-correlation energy functional.

Paweł Sałek, Trygve Helgaker, Thomas W Keal, 2006, Physical chemistry chemical physics : PCCP.

DL-FIND: an open-source geometry optimizer for atomistic simulations.

Walter Thiel, Paul Sherwood, Johannes Kästner, 2009, The journal of physical chemistry. A.

Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2018 .

Materials and Molecular Modeling at the Exascale

Ian Bush, P. Hasnip, Matt Probert, 2022, Computing in Science & Engineering.

Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene.

S. Clark, D. Jochym, T. Keal, 2007, Physical chemistry chemical physics : PCCP.

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2017 .

Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN

A. Walsh, A. Sokol, T. Keal, 2018, Applied Physics Letters.

Buckeridge et al. Reply.

A. Walsh, S. Woodley, P. Sherwood, 2015, Physical review letters.

A semiempirical generalized gradient approximation exchange-correlation functional.

Thomas W Keal, T. Keal, D. Tozer, 2004, The Journal of chemical physics.

Toward a Consistent Prediction of Defect Chemistry in CeO2

C. Catlow, A. Sokol, T. Keal, 2022, Chemistry of materials : a publication of the American Chemical Society.

Band alignment of rutile and anatase TiO 2

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2013 .

Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite

A. Beale, C. Catlow, A. Sokol, 2022, Journal of the American Chemical Society.

Selenium chemistry with DFT: molecular structures and 77Se NMR shielding constants

Thomas W. Keal, T. Keal, David J. Tozer *, 2005 .

Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO

P. Sherwood, C. Catlow, A. Sokol, 2018, The Journal of Physical Chemistry C.

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

David J. Tozer, Thomas W. Keal, T. Keal, 2003 .

QM/MM Simulations of Protein Crystal Reactivity Guided by MSOX Crystallography: A Copper Nitrite Reductase Case Study.

R. Strange, T. Keal, M. Hough, 2021, The journal of physical chemistry. B.

ChemShell—a modular software package for QM/MM simulations

Alexey A. Sokol, Paul Sherwood, Sebastian Metz, 2014 .

Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces.

Paul Sherwood, Alexey A Sokol, Andrew J Logsdail, 2016, Physical chemistry chemical physics : PCCP.

Donor and acceptor characteristics of native point defects in GaN

A. Walsh, S. Woodley, P. Sherwood, 2018, Journal of Physics D: Applied Physics.

Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase

Thomas W Keal, Michael A Hough, R. Strange, 2017, IUCrJ.

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

Alexey A. Sokol, Paul Sherwood, Thomas W. Keal, 2011, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Activation of carbon dioxide over zinc oxide by localised electrons.

P. Sherwood, C. Catlow, A. Sokol, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Atomic Simulation Interface (ASI): application programming interface for electronic structure codes

V. Blum, R. Maurer, S. Woodley, 2023, J. Open Source Softw..

The Interplay of Interstitial and Substitutional Copper in Zinc Oxide

A. Walsh, S. Woodley, C. Catlow, 2021, Frontiers in Chemistry.

Limits to doping of wide band gap semiconductors

Aron Walsh, John Buckeridge, Alexey A. Sokol, 2013 .

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment.

You Lu, Paul Sherwood, Alexey A Sokol, 2018, Journal of chemical theory and computation.

Comparison of algorithms for conical intersection optimisation using semiempirical methods

Walter Thiel, Thomas W. Keal, Axel Koslowski, 2007 .

Enzyme catalysis captured using multiple structures from one crystal at varying temperatures

Thomas W Keal, Michael A Hough, Robin L Owen, 2018, IUCrJ.

GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods

Trygve Helgaker, David J. Tozer, Thomas W. Keal, 2004 .

Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems

A. Beale, R. Strange, P. Sherwood, 2023, Philosophical Transactions of the Royal Society A.

Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals.

J Buckeridge, M Miskufova, A. Walsh, 2014, Physical review letters.

Improved NMR chemical shifts in density functional theory

David J. Tozer, Thomas W. Keal, T. Keal, 2003 .

Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base

Walter Thiel, Thomas W. Keal, W. Thiel, 2009 .

Standard Kohn − Sham DFT calculations using semilocal generalized gradient approximation ( GGA ) functionals such as Perdew −

C. Catlow, A. Sokol, T. Keal, 2023 .

Overcoming the compensation of acceptors in GaN:Mg by defect complex formation

S. Woodley, P. Sherwood, C. Catlow, 2023, APL Materials.

Band alignment of rutile and anatase TiO₂.

A. Walsh, I. Parkin, S. Shevlin, 2013, Nature materials.

Multiscale QM/MM modelling of catalytic systems with ChemShell.

Jamal Abdul Nasir, H. Senn, S. Woodley, 2023, Physical chemistry chemical physics : PCCP.

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment.

P. Sherwood, A. Sokol, A. Logsdail, 2018, Journal of chemical theory and computation.

Petascaling and Performance Analysis of DALTON on Different Platforms

T. Helgaker, Lilit Axner, Ž. Rinkevičius, 2012 .