Personal Information
Entreprise/Lieu de travail
Oak Ridge, TN United States
Profession
Theoretical Chemist
Secteur d’activité
Education
À propos
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.
Mots-clés
molecular dynamics
self-assembly
density-functional tight-binding
graphenes
fullerenes
carbon nanotubes
quantum chemistry
dftb parameterization
global potential energy surface search
metal carbide
introduction
dftb
dft
graphene
hydrogenation
isomer abundance
kinetic stability
growth mechanism
carbon nanotube
wpi
complex systems
oniom
c-h functionalization
rh(i) catalysis
cycloparaphenylenes
excited states
Tout plus
Présentations
(9)J’aime
(1)Open Chemistry, JupyterLab and data: Reproducible quantum chemistry
Marcus Hanwell
•
il y a 5 ans
Personal Information
Entreprise/Lieu de travail
Oak Ridge, TN United States
Profession
Theoretical Chemist
Secteur d’activité
Education
À propos
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.
Mots-clés
molecular dynamics
self-assembly
density-functional tight-binding
graphenes
fullerenes
carbon nanotubes
quantum chemistry
dftb parameterization
global potential energy surface search
metal carbide
introduction
dftb
dft
graphene
hydrogenation
isomer abundance
kinetic stability
growth mechanism
carbon nanotube
wpi
complex systems
oniom
c-h functionalization
rh(i) catalysis
cycloparaphenylenes
excited states
Tout plus