分子理論化学セミナー（2015年度）
Mr. John W. R. Morgan (University of Cambridge)
“Energy Landscapes: Techniques and Examples”
日時：2016年2月2日（火） 15:30-
場所：京都大学工学部３号館W201（吉田キャンパス）
Prof. Nawee Kungwan (Chiang Mai University)
“Stepwise Double Excited-State Proton Transfer Is Not Possible in 7-Azaindole Dimer ”
日時：2016年1月25日（月） 16:30-
場所：京都大学工学部３号館W201（吉田キャンパス）
日時：2016年1月25日（月） 14:00-（吉田キャンパス）
場所：京都大学理学研究科6号館北棟５階571会議室
The nature of the excited-state double proton transfer in 7-Azaindole (7AI) dimer-whether it is stepwise or concerted―has been under a fierce debate for two decades. Based on high-level computational simulations of static and dynamic properties, we show that much of the earlier discussions was induced by inappropriate theoretical modelling, which led to biased conclusions towards one or other mechanism. A proper topograhical description of the excited-state potential energy surface of 7AI dimer in the gas phase clearly reveals that the stepwise mechanism is not accessible due to kinetic and thermodynamic reasons. Single proton transfer can occur, but when it does, an energy barrier blocks the transfer of the second proton and the dimer relaxes through internal conversion. Double proton transfer takes place exclusively by an asynchronous concerted mechanism.
Reference:
- Chemical Science, 2015, 6(10), 5762-5767.
Prof. David Wales (University of Cambridge)
“Exploring Energy Landscapes: From Molecules to Nanodevices”
日時：2015年11月19日（木） 14:00-
場所：京都大学理学研究科6号館北棟５階571会議室（吉田キャンパス）
The potential energy landscape provides a conceptual and computational framework for investigating structure, dynamics and thermodynamics in atomic and molecular science. This talk will summarise new approaches for global optimisation, quantum dynamics, the thermodynamic properties of systems exhibiting broken ergodicity, and rare event dynamics. Applications will be presented that range from prediction and analysis of high-resolution spectra, to coarse-grained models of mesoscopic structures.
Selected Publications:
- D.J. Wales, Curr. Op. Struct. Biol., 20, 3-10 (2010)
- D.J. Wales, J. Chem. Phys., 130, 204111 (2009)
- B. Strodel and D.J. Wales, Chem. Phys. Lett., 466, 105-115 (2008)
- D.J. Wales and T.V. Bogdan, J. Phys. Chem. B, 110, 20765-20776 (2006)
- D.J. Wales, Int. Rev. Phys. Chem., 25, 237-282 (2006)
- D.J. Wales, "Energy Landscapes", Cambridge University Press, Cambridge, 2003
Dr. Naoya Iwahara (Catholic University of Leuven)
“Dynamical Jahn-Teller instability in alkali-doped fullerides”
日時：2015年5月12日（火） 14:00-
場所：京都大学工学研究科（桂キャンパス）A2-304号室