Stephan IrleQuantum Chemistry Group
Institut for Advanced Research, 3rd floor, room 311 (map)
Department of Chemistry, Graduate School of Science
Stephan Irle has performed research in quantum chemistry and computational nanomaterials simulations in Germany, Austria, the United States, and Japan. He has become a specialist in the rapidly growing area of quantum chemical molecular dynamics (QM/MD) simulations of complex chemical reaction systems. The study of emergent self-assembly and erosion processes comprises a major part of his research. They are accompanied by complementary studies of chemical reactions and molecular properties, and the development of methodologies for QM/MD simulations. His group is now expanding the application of these methods to the field of excited state chemistry of large molecules, ionic liquids simulations, and transition metal cluster compounds.
|S. Irle, G. Zheng, Z. Wang, and K. Morokuma, "The
C60 Formation Puzzle "Solved": QM/MD Simulations Reveal the
Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly
Mechanism", feature article in
Phys. Chem. B 110, 14531-14545 (2006).
Featured in Philip Ball, "C60: some assembly required", Nature materials science and nanotechnology Nanozone, August 10, 2006.
|G. Zheng, Z. Wang, S. Irle, and K. Morokuma, The Origin of Linear Relationship Between CH2/NH/O-SWNT Reaction Energies and Sidewall Curvature: Armchair Nanotubes, J. Am. Chem. Soc. 127, 10533-10538 (2006).|
|G. Zheng, S. Irle, and K. Morokuma, "Fe/C Interactions During SWNT Growth with C2 Feedstock Molecules: A Quantum Chemical Molecular Dynamics Study", J. Nanosci. Nanotechnol. 6(5), 1259-1270 (2006).|
|S. Irle, Z. Wang, G. Zheng, K. Morokuma, and M. Kusunoki, "Theory and Experiment Agree: SWNT Caps Grow Catalyst-Free with Chirality Preference on a SiC Surface", J. Chem. Phys. 125, 044702/1-044702/5 (2006).|