Frontiers of Quantum Chemistry

Rigorous and Empirical Approaches to Correlated Single Particle Theories.- Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study.- Frontiers of Coupled Cluster Chiroptical Response Theory.- Response Theory and Molecular Properties.- Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields.- Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: from Small to Extended p-conjugated Molecules.- Embedding Methods in Quantum Chemistry.- Calculation of Vibrational Spectra of Large Molecules from their Fragments.- Describing Molecules in Motion by Quantum Many-Body Methods.- Relativistic Time-Dependent Density-Functional Theory for Molecular Properties.- Warming Up Density Functional Theory.- Toward a Quantum Chemical Description of Molecular Properties and Chemical Reactions at Extreme Condition of Pressure.- Transition States of Spin-Crossing Reactions from Organometallics to Biomolecular Excited States.- Electron Communications and Chemical Bonds.- Molecular Dynamics Simulations of Vibrational Spectra of Hydrogen-Bonded Systems.- Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation.- Vibrational Linear and Nonlinear Optical Properties: Theory, Methods and Application.- Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene.- Density Functional Theoretical Studies on Chemical Enhancement of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces.- Quantum Chemistry Studies of Overtones and Combinations.

Marek Janusz Wójcik

Professor Marek Janusz Wójcik received his Ph. D. and habilitation from Jagiellonian University. He has been a research associate at National Research Council, Canada and University of Chicago, and has been a visiting professor at numerous universities and institutes in Japan, USA, Canada, Sweden, France, Germany, Malaysia and South Africa. He is a professor of Jagiellonian University.

His important contributions include Quantum-Mechanical Models for Spectra of Hydrogen-Bonded Systems, Theoretical Modeling of Vibrational Spectra of Water, Aqueous Ionic Solutions and Ices, Theoretical Studies of Multidimensional Proton Tunneling and Car-Parrinello Simulations of Spectra of Hydrogen-Bonded Crystals.

He received Chevalier Cross of the Order of Rebirth of Poland.




Hiroshi Nakatsuji

Professor Hiroshi Nakatsuji received his Ph.D. from Kyoto University. He completed two years of postdoctoral studies at Yeshiva University, New York and University of North Carolina. From 1990 he was professor at the Graduate School of Engineering, Kyoto University. In 2004 - 2006 he was Director of the Fukui Institute for Fundamental Chemistry and from 2006 he is Director of the Quantum Chemistry Research Institute in Kyoto.

His important contributions include General Methods of Solving the Schrödinger and Dirac Equations, SAC-CI Theory for Molecular Excited and Ionized States, Dipped Adcluster Model for Surface-Molecule Interactions and Reactions, Theory for the Direct Determination of Density Matrix, Intuitive Force Concept for Molecular Geometry and Chemical Reaction and Electronic Mechanism and Relativistic Effect in NMR Chemical Shifts.He received several awards, such as CSJ Award, Fukui Medal and Senior CMOA Medal. He is General Secretary of the International Academy Quantum Molecular Science.