B.S. Thomas

Variable charge many-body interatomic potentials

Microenvironmental modulation breaks intrinsic pH limitations of nanozymes to boost their activities

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

The ReaxFF reactive force-field: development, applications and future directions

Use of a variable-charge interatomic potential for atomistic simulations of bulk, oxygen vacancies, and surfaces of rutileTiO2

TiO2 photocatalysis and related surface phenomena

Molecular Dynamics Simulation of the Aggregation of Titanium Dioxide Nanocrystals: Preferential Alignment

Neutron irradiation and post-irradiation annealing of rutile (TiO2−x ): effect on hydrogen incorporation and optical absorption

Magnetic pyrochlore oxides

Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides

A two-temperature model of radiation damage in α-quartz

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

Advanced Nanoarchitectures for Solar Photocatalytic Applications

Thermal spike recrystallisation: Molecular dynamics simulation of radiation damage in polymorphs of titania

Durabilities of Pyrochlore-Rich Titanate Ceramics Designed for Immobilization of Surplus Plutonium

Empirical variable-charge models for titanium oxides: A study in transferability

Threshold displacement energies in rutile TiO2: A molecular dynamics simulation study