24th Jun 2013
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Prof. Dr. Yasutaka Kitagawa, July 19, 2013

Theoretical Chemistry Colloquium JULY 19, 2013 (Wed), 10:00-11:00 RCMS, 2nd floor, Chemistry Gallery   Application of a spin-projected broken-symmetry (BS) DFT to polynuclear metal complexes ~ Electronic structure, molecular structure...

22nd Jun 2013
Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations

Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations

Hai-Bei Li, Alister J. Page, Stephan Irle, and Keiji Morokuma J. Phys. Chem. Lett., 2013, 4, pp 2323–2327 DOI: 10.1021/jz400925f   Quantum mechanical molecular dynamics simulations are employed to reveal...

19th Jun 2013
Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

A. J. Page, Y. Wang, H.-B. Li, S. Irle, K. Morokuma J. Phys. Chem. C, Article ASAP DOI: 10.1021/jp404326d We present quantum chemical simulations demonstrating graphene precursor formation on bcc...

16th Jun 2013
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Prof. Alexander S. Fedorov, July 3, 2013

Theoretical Chemistry Colloquium JULY 3, 2013 (Wed), 16:00-17:00 RCMS, 2nd floor, Chemistry Gallery   Kinetic stability vs thermodynamics of nanostructure – investigation of relative stability of fullerenes and SWCNTs  ...

16th Jun 2013
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Prof. Dr. Robert K. Szilagyi, June 19, 2013

Theoretical Chemistry Colloquium June 19, 2013 (Wed), 14:00-15:30 RCMS, 2nd floor, Chemistry Gallery   Spectroscopic Calibration of Electronic Structure Theory: Basis Sets, Exchange and Correlation Functionals, Ground and Excited States...

15th Jun 2013
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Irle’s Group News

Updated on September 29, 2014 News We welcome Ms. Raashidah Tan from the Nagoya University G30 program in our group. (2014.9.29.) We welcome Mr. Ruangchai Tarsang from Ubon Ratchathani University...