Area of research
Materials Chemistry · Atomic and Molecular Physics, and Optics
Research interest
Research interests include Crystallization and Solubility Studies, X-ray Diffraction in Crystallography, Advanced Chemical Physics Studies, and Spectroscopy and Quantum Chemical Studies.
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.
Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)].
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.