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The color center singlet state of oxygen vacancies in TiO
Ji Chen, Nikolay A. Bogdanov, Denis Usvyat +3
Oxygen vacancies are ubiquitous in TiO and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vac…
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling
Fabian L. Thiemann, Patrick Rowe, Erich A. Müller +1
We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on…
An Accurate and Transferable Machine Learning Potential for Carbon
Patrick Rowe, Volker L Deringer, Piero Gasparotto +2
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, nam…
Cation controlled wetting properties of vermiculite membranes and its potential for fouling resistant oil-water separation
K. Huang, P. Rowe, C. Chi +9
The surface free energy is one of the most fundamental properties of solids, hence, manipulating the surface energy and thereby the wetting properties of solids, has tremendous pot…