List of works - Thomas W Keal

A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite Reductase

scientific article published on 16 November 2018

A semiempirical generalized gradient approximation exchange-correlation functional

scientific article published on 01 September 2004

Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons

scientific article published on 31 July 2012

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

scientific article published on 16 June 2017

Assessment of a Coulomb-attenuated exchange-correlation energy functional

scientific article published on 15 November 2005

Band alignment of rutile and anatase TiO2 ⬇️

scientific article published on July 7, 2013

Buckeridgeet al.Reply:

scientific article published in Physical Review Letters

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

article

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

scientific article published in October 2009

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

Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals ⬇️

scientific article published in Physical Review Letters

Donor and acceptor characteristics of native point defects in GaN

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

scientific article

Improved NMR chemical shifts in density functional theory

Materials and Molecular Modeling at the Exascale

scientific article published on 07 January 2022

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

scientific article published in October 2016

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

scientific article published on 02 January 2019

Semiempirical hybrid functional with improved performance in an extensive chemical assessment

scientific article published on 01 September 2005

List of works by Thomas W Keal