Computational Chemistry Group

In the Computational Chemistry Group, we perform theoretical and computational chemistry studies of quantum state control and expression mechanism of solid-state properties.

In the research of the quantum state control, we work on the theoretical study which the laser pulse irradiation of the molecule has control over the structure and the behavior of the molecule. Most conventional chemical reactions occur in a stable electronic ground state; however, there is unlimited potential of chemical reactions in the Quantum Control by laser pulse with the molecular-excited state. So far, we have achieved the complete transition to a negative temperature that the electronic ground state of diatomic molecule change to the electronic excited state in a particular high-vibrational level.

The study regarding free control of molecule state including structure, function, and motion is our current interest; we focus on the hydrogen bond that plays a key role in biopolymer structures and functional expressions and do theoretical simulations to control the proton motion involved in hydrogen bond. In addition, these research projects play a central role in the development of next-generation nanodevice for a molecular switch, memory, and transistor and also in the fundamental research for the quantum computer that is remarkable as the
next-generation computer.

In the research of the solid-state properties, we work on the theoretical calculations about the possibility of solid-state properties in the superconductive state and also the advanced research on the explanation about expression mechanism of solid-state properties. From viewpoint of theoretical and computational chemistry, we have contributed to the molecular expression mechanism and design for "magnetism, conductivity, superconductivity, and photonic properties" of molecular crystallization.

Recently, we focus on "multiplex band effect" in solid-state properties. In addition, we search for the theoretical feasibility that various solid-state properties expressions can be induced by the laser and the outside fields such as electric fields and magnetic fields. Performing the first-principle computation of the superconductive state, we develop our study further for the principle and discovery of the superconductive transition high-temperature. Moreover, we analyze copper protein by Molecular Dynamics simulation and Molecular Orbital theory.

Keywords :
Quantum Control by laser pulse
Molecular design for superconductivity etc.
Simulation of copper protein using Molecular Dynamics / Molecular Orbital theory