Stephan Irle

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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.

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

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Rh(I)-catalyzed Aldol-type Reaction of Organonitriles under Mild Conditions: Theoretical Investigations

Vor 10 Jahren • 766 Aufrufe

Origin of the Size-Dependent Fluorescence Blueshift in [n]Cycloparaphenylenes

Vor 10 Jahren • 1332 Aufrufe

SWCNT Growth from Chiral and Achiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Local Growth Rates

Vor 10 Jahren • 1005 Aufrufe

Stephan Irle

Präsentationen

Rh(I)-catalyzed Aldol-type Reaction of Organonitriles under Mild Conditions: Theoretical Investigations

Origin of the Size-Dependent Fluorescence Blueshift in [n]Cycloparaphenylenes

SWCNT Growth from Chiral and Achiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Local Growth Rates

What can we learn from molecular dynamics simulations of carbon nanotube and graphene growth?

Kinetic Stability Governs Relative Fullerene Isomer Abundance

Quantum chemical molecular dynamics simulations of graphene hydrogenation

Haeckelite and Graphene Formation on a Metal Surface: Evidence for a Phase Transition at the Edge of Criticality

Density-Functional Tight-Binding (DFTB) as fast approximate DFT method - An introduction

Recent developments for the quantum chemical investigation of molecular systems with high structural complexity

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Open Chemistry, JupyterLab and data: Reproducible quantum chemistry