Irle Group Presentations

Only presentations at major conferences and meetings are listed.

Upcoming Presentations

Currently none.

Past Presentations

November-December, 2009, 23rd Annual Meeting of the Molecular Simulation Society of Japan, Nagoya:
Stephan Irle: Density-functional tight-binding molecular dynamics simulations of carbon nanotube formation
Ying Wang: Chemisorption of Hydrogen on Graphite (0001): Spin-Polarized Density-Functional Tight-Binding Molecular Dynamics Simulations Using G2MS-Derived C-H Parameters
September 2009, Siberian Federal University, Krasnoyarsk, Russia: Quantum-chemical and DFTB-MD study of structure, electronic properties and growth mechanisms of carbon-based nanoclusters (see video).
September 2009, 3rd Annual Meeting of Japan Society for Molecular Science, Nagoya:
Stephan Irle: Density-Functional Tight-Binding Studies of Finite-Size Hexagonal Graphene Flakes
Jian Wang: Molecular and Electronic Structures of Di-erbium and Di-erbium-carbide Metallofullerenes Er₂(C₂)@C₈₂: Density Functional Theory Calculations
Ying Wang: The chemical interactions between graphite (0001) and hydrogen atom, deuterium atom and tritium atom: Density functional tight-binding molecular dynamics simulation using optimized C-H parameters
September 2009, Nagoya University: Computer Simulations Solve the Mystery of Fullerene C₆₀ Formation (see online version of the talk).
May 2009, 215th Electrochemical Society Meeting, San Francisco, California: Quantum chemical molecular dynamics simulations of giant metallofullerene formation and On the Driving Force for Irreversible C₂ Elimination from Giant Fullerenes at High Temperature
March 2009, ACS Salt Lake City: Ab initio and DFT studies of atomic hydrogen chemisorption on model graphite compounds
December 2008, IUMRS-ICA 2008, Nagoya: (invited) Continued Growth of Single-Walled Carbon Nanotube on Iron Catalyst Particles in Density-Functional Tight-Binding Molecular Dynamics
July 2008, Carbon 2008, Nagano: Ab Initio and Density Functional Theory Potential Energy Curves for the Reaction of Atomic Hydrogen With Coronene and Pyrene & MP2 and SCC-DFTB-D Studies of Acetone Adsorption on Pristine and Oxidized SWNTs
May 2008, 213th Electrochemical Society Meeting, Phoenix, Arizona: (invited) Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene and Carbon Nanotube Self-Assembly
March 2008, CSJ Spring Meeting, Tokyo: DFTB/MD simulations of graphite self-healing using erosion mitigating agents
September 2007, Molecular Structure Science Meeting, Sendai: Rapid Heating Transformation of Nanodiamonds to Carbon Spiroids and Onions in Quantum Chemical Molecular Dynamics Simulations
August 2007, ACS Boston: Quantum Chemical Molecular Dynamics Simulations of Carbon Nanotube Self-Assembly on Transition Metal Catalysts
August 2007, ACS Boston: Entrapment of Metals and C2 Inside Fullerenes On the Shrinking Hot Giant Road: Quantum Chemical Molecular Dynamics Simulations
April 2007, The 3rd NASA/Rice Workshop on SWNT Nucleation and Growth, Canyon of the Eagles, TX, Quantum Chemical Molecular Dynamics Simulations of Carbon Nanotube Self-Assembly
March 2007, CSJ Spring Meeting, Osaka: Quantum Chemical Study of Oxidative High-Temperature Graphite Erosion: Dynamics, Transition Path Sampling, and ONIOM Calculations (see online version of the talk).
February 2007, The 32nd F-NT Symposium, Nagoya: (invited) Quantum Chemical Molecular Dynamics Simulations of Fullerene and Carbon Nanotube Self-Assembly
September 2006, ACS San Francisco: (invited) Ignis Mutat Res - DFTB-based QM/MD simulations of nanostructure formation processes far from thermodynamic equilibrium (see online version of the talk).