Paul Rulis

First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides

Machine Learning Potential Function Generation for ab initio Electronic Structure Calculations

A New Machine Learned Interatomic Potential for Simulating the Effect of Alloying Content on the Alpha-Beta Transition Range of Ti-Al-V

First-principles calculations of the structural, electronic, optical, and mechanical properties of 21 pyrophosphate crystals

First-principles calculations of thermoelectric transport properties of quaternary and ternary bulk chalcogenide crystals

Application of Machine Learning to the Development of Ti Interatomic Potentials

Direct Determination of Medium Range Ordering in Amorphous Hydrogenated Boron Carbide for Low-k Dielectric Applications

Role of generated free radicals in synthesis of amorphous hydrogenated boron carbide from orthocarborane using argon bombardment: a ReaxFF molecular dynamics study