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Oak Ridge, TN United States
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Theoretical Chemist
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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 the quantum chemical study of complex systems. Target areas are soft matter and biosimulations, excited states of large molecules, and catalysis. Complementary studies of physicochemical properties, theoretical spectroscopy, and the development of methodologies including approximate quantum chemical methods accompany this research.
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molecular dynamics
self-assembly
density-functional tight-binding
quantum chemistry
graphenes
fullerenes
carbon nanotubes
excited states
cycloparaphenylenes
rh(i) catalysis
c-h functionalization
oniom
complex systems
wpi
carbon nanotube
growth mechanism
kinetic stability
isomer abundance
hydrogenation
graphene
dft
dftb
introduction
metal carbide
global potential energy surface search
dftb parameterization
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