Organizer: Hirata, F. (Institute for Molecular Science, Japan),
and
Okazaki, S. (Tokyo Institute of Technology, Japan)
Recent development of the statistical mechanics of liquids has reached a point where it can treat chemical processes in solutions without sacrificing specificity of molecules, essential to chemistry. The pre-symposium focuses on up-to-date status of the equilibrium and non-equilibrium statistical mechanics of molecular liquids.
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Access to Institute for Molecular Science:
For access to Institute for Molecular Science, Okazaki Conference Center, lodges, and hotels, please take a look at the IMS home page (http://www.ims.ac.jp/).Program:
13:00 - 14:00 Rossky, P. J. (Univ. Texas, U.S.A.)
Quantum simulation of electronic relaxation in solution
14:00 - 15:00 Kato, S. (Kyoto Univ., Japan)
Recent development of RISM-SCF theory
15:20 - 16:00 Kovalenko, A. (Inst. Mol. Sci., Japan)
Self-consistent, KS DFT and 3D RISM description of a metal - molecular liquid interface.
16:00 - 16: 40 Miura, S. (Tokyo Inst. Tech., Japan)
Particle exchange in the path integral molecular dynamics method
17:00 - 18:00 Voth, G. (Univ. Utah, U.S.A.)
New Perspectives on Feynman Path Centroid Dynamics
9:00 - 10:00 Madden, P (Univ. Oxford, UK)
Order(N) ab initio MD for liquid metals (includes applications to structural, including electronic structure, atomic dynamics, and liquid-metal interface)
10:00 - 11:00 Munakata, T. (Kyoto Univ., Japan)
Density Functional Theory and Molecular Liquids.
11:20 - 12:20 Haymet A. (Univ. Houston, U.S.A.)
Connection between hydrophobicity and hydrogen bonding: from Raman spectra to the heat capacity
14:00 - 15: 00 Blum, L. (Univ. Puerto Rico, U.S.A.)
Modelling real ionic solutions with Yukawa potentials
15:00 - 15:40 Matsubayashi, N. (Kyoto Univ., Japan)
The Local component of solvation thermodynamics and the molecular origin of the dependence on the solute insertion process.
16:00 - 17:00 Kinoshita, M. (Kyoto Univ., Japan), Okamoto, Y. (Inst. Mol. Sci., Japan), Hirata, F. (Inst. Mol. Sci., Japan)
Solvent Effects on Conformational Stability of Peptide: RISM Analyses.
17:00 - 18: 00 Patey,G.;Camp,P.;Shelley,J.;Murashov,V. (Univ. British Columbia, Canada)
Interesting Equilibrium and Non-Equilibrium Properties of Dipolar Fluids