Stephan Irle

TITLE

Professor

DEPARTMENT

Computational Sciences and Engineering Division

HOME INSTITUTION

Oak Ridge National Laboratory

PHONE

865-574-7192

EMAIL

irles@ornl.gov

WEBSITE

Website link

Stephan Irle has performed research in computational chemistry and materials sciences in Germany, Austria, the United States, and Japan. He has been a founding principal investigator at the Institute of Transformative Bio-Molecules (WPI-ITbM) at Nagoya University and member of the Japanese “post-K supercomputer” support project. His specialty is quantum chemical molecular dynamics (QM/MD) based on approximate density functional theory. Target areas are soft matter simulations, excited states of large molecules, and catalysis. Complementary studies of physicochemical properties, theoretical spectroscopy, and the development of methodologies for computational approaches toward complex systems accompany this research.