International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics 2018

Date: January 15-17, 2018

Place: RIKEN Wako Campus

For more details, please visit this page.

Second China-Japan-Korea Tripartite Workshop on Theoretical and Computational Chemistry (CJK-WTCC-II)

Date: Janunary 20-23, 2015

Place: RIKEN AICS seminar room (1F) (seminar, registration)

Address: 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo, 650-0047, Japan

For more details, please visit this page.

Computational Molecular Science Seminar

Latest seminar

Date: Nov. 26 (Thu.) 13:30-14:30
Place: 1F Seminar room at RIKEN AICS
Speaker: Prof. Marek J. Wojcik (Jagiellonian University, Poland)
Title: "Vibrational Spectroscopy of Hydrogen-Bonded Complexes, Liquids and Solids"

Abstract:
 Theoretical model is presented for the X-H(D) stretching vibrations in hydrogen-bonded systems. The model takes into account an adiabatic coupling between the high-frequency X-H(D) stretching and the low-frequency intermolecular X...Y stretching modes, linear and quadratic distortions of the potential energy for the low-frequency vibrations in the excited state of the X-H(D) stretching vibration, resonance interactions between hydrogen bonds, Fermi resonance between the X-H(D) stretching and the overtone of the X-H(D) bending vibrations, and mechanical and electrical anharmonicities. The effects of deuteration and temperature on spectra are successfully reproduced by the model. Comparison between experimental and theoretical spectra is presented for different hydrogen-bonded systems, including ices. We present also the method of Car-Parrinello molecular dynamics used to calculate infrared spectra of crystals.
 Proton tunneling in tropolone is described by two-dimensional model potentials. The potentials have been fitted to quantum-mechanicaly calculated two-dimensional grid of energies, and used to analyze proton dynamics. The model PES well reproduces experimentally observed promotion of the tunneling by the excitation of the planar modes and suppression by the excitation of the out-of-plane modes.


Past seminars

2015

20th: 2015/10/19 Prof. Shridhar R. Gadre (Indian Institute of Technology, Kanpur)

"Structures and spectra of large molecular clusters via electrostatic insights and tailoring approach"

19th: 2015/7/9 Dr. Ryousuke Ishizuka (Graduate School of Engineering Science, Osaka University)

"Application of Energy Representation Method to Free Energy Analysis of Carbon Dioxide absorbed in Ionic Liquids"

18th: 2015/6/5 Dr. Takao Otsuka (RIKEN Quantitative Biology Center)

"Application of large-scale electronic structure calculation to in silico molecular design"

17th: 2015/6/4 Dr. Takeshi Yamamoto (Department of Chemistry, Graduate School of Science, Kyoto University)

16th: 2015/5/18 Dr. Tomoki Kobori (RIKEN Quantitative Biology Center)

"Computational Drug Discovery based on Molecular Docking and Binding Free Energy calculation"

2014

15th: 2014/10/2 Dr. Sandeep Sharma (Princeton University)

"Tackling new problems and revisiting old ones using matrix product states"

14th: 2014/8/20 Dr. James S. M. Anderson (RIKEN, Computational Condensed Matter Physics Lab.)

"GKCI Truncation of the FCI Expansion for Solving the Electronic and Nuclear Schrodinger Equations"

13th: 2014/6/20 Prof. Bhanu Pratap Das (Theoretical Physics and Astrophysics Group, Indian Institute of Astrophysics, India)

"The God Particle (Higgs Boson): Computing its Footprints in an Atom"

12th: 2014/5/9 Dr. Taku Onhishi (Mie University)

"Molecular-orbital analyses in Kohn-Sham DFT calculations for energy-related materials"

11th: 2014/2/26 Prof. Satoshi Maeda (Hokkaido University)

"Development and applications of automated exploration program for chemical reaction pathways: possibilities and prospects of its massive parallelization"

2013

10th: 2013/10/25 Dr. Ryohei Kishi (Osaka University)

"Theoretical approach to clarify the relationship between linear responce property and molecular structure"

9th: 2013/7/24 Dr. Motomichi Tashiro (Institute for Molecular Science)

"Theoretical study on molecules with double core-hole vacancy: their properties and decay mechanism"

8th: 2013/6/26 Dr. Takaki Hatsui (RIKEN SPring-8 Center)

"New Interaction between Materials and X-ray at SACLA:
Connection with Quantum Chemistry"

7th: 2013/4/30 Prof. Marcus Elstner (Karlsruhe Institute of Technology)

"Multi-scale Methods for the Investigation of Biological Structures and Processes"

6th: 2013/4/9 Prof. Marek J. Wojcik (Jagiellonian University)

"Spectroscopy of hydrogen bond - theoretical modeling of spectra and proton tunneling"

5th: 2013/3/26 Prof. Pitor Piecuch (Michigan State University)

"Local Coupled-Cluster Methods for Chemical Reaction Pathways Involving Large Molecular Systems"

2012

4th: 2012/12/20 Dr. Taichi Kosugi (Advanced Industrial Science and Technology)

3rd: 2012/9/5 Prof. Yutaka Imamura (Waseda University)

"Development of next generation density functional theory"

2nd: 2012/3/23 Prof. G. Narahari Sastry (Indian Institute of Chemical Technology, Hyderabad)

"The Range and Relevance of Cation-pi interactions in Chemistry and Biology"

1st: 2012/3/8 Prof. Emmanuel Fromager (Université de Strasbourg)

"Multideterminal density-functional theory based on partially interacting electrons for both ground and excited states"