former Laboratory of Theoretical Chemistry
Devision of Physical Chemistry,
Department of Chemistry
Graduate School of Science,
Tohoku University
Research
Concepts
We work on the leading-edge researches for development of new chemical reactions especially using photon fields as reaction fields. We have so far been contributing from a theoretical viewpoint to the progress of "quantum control of chemical reactions", one of the unexplored fields of chemistry in the 21st century. Quantum control is a new method to obtain only a desired product by directly controlling the quantum state of a reaction system with lights (lasers).
We focus on internal quantum states of molecules (intramolecular electron motion, vibration, and rotation) and attempt to establish the quantum control methods of chemical reactions. In particular, we deal with phenomena of chemical and physical interest such as laser control of electron spin, molecular alignment/orientation, and photodissociation. Moreover, femtosecond/attosecond electron dynamics of atoms and molecules under high-density laser pulse irradiation is enthusiastically studied. On the basis of these achievements, our research has recently been extended to the reaction dynamics in nano/bio systems represented by fullerene and DNA.
We actively collaborate not only with Japanese theoretical and experimental groups but also with research groups all over the world (U.S., Canada, Germany, Austria, Taiwan, and India) as a center of quantum control study of chemical reactions in Japan.
Subjects
Quantum Control of Chemical Reactions
- Control of electron spin
- Optimal control of electron spin considering relativistic effects
- Control of molecular alignment and orientation
- Molecular alignment control and simulation of time-resolved X-ray diffraction patterns
- Control of photodissociation
- Optimal control of selective photodissociation by the non-resonant dynamic stark effect
Ultrafast Electronic and Nuclear Dynamics
- Multielectron dynamics in laser-induced ionizations
- Molecular orbital analysis of many-electron dynamics induced by intense laser fields
- Laser-induced nonadiabatic dynamics
- Laser-polarization effects on coherent vibronic excitation of molecules
- Quantum wave packet dynamics in many-dimensional systems
- Gaussian wavepacket method for electronic and nuclear dynamics: Automatic basis expansion in the phase space representation
- High-power X-ray driven molecular dynamics
- Simulation of molecular decay processes in intense XFEL fields
Dynamics in Nano and Biological Systems
- Theoretical design and performance evaluation of molecular devices
- Rotational mechanism and control of molecular gyroscopes
- Vibrational and fragmentation dynamics of nanocarbons
- Rolling dynamics of molecular bearing complexes
- Reaction dynamics of biomolecules
- Simulation of radiation-induced DNA strand breaks
Joint research
- Domestic
- Tohoku University / F. Misaizu
- Josai University / K. Mitsuke
- The University of Tokyo / K. Yamanouchi
- The University of Tokyo / H. Isobe
- Tokyo Metropolitan University / W. Setaka
- Institute for Molecular Science / K. Ohmori
- Chubu University / M. Tanaka
- Kyoto University / T. Suzuki
- Nara Women's University / M. Toda
- Osaka Prefecture University / S. Koseki
- International
- National Chiao-Tung University (Taiwan) / S. H. Lin
- Manipal Academy of Higher Education (India) / D. Mathur
- University of Vienna (Austria) / L. González
- Technische Universität München (Germany) / W. Domcke
- University of Potsdam (Germany) / P. Saalfrank
- Freie Universität Berlin (Germany) / J. Manz
- Universität Bielefeld (Germany) / F. H. M. Faisal
- Université de Liège (Belgium) / F. Remacle
- Princeton University (U.S.) / H. A. Rabitz
- Université de Sherbrook (Canada) / A. D. Bandrauk