In order to propose creation and effective use of clean chemical energies, we have performed the following projects: (1) Theoretical design of quantum functional materials for effective use of solar energy: Theoretical estimate of bandgaps of PbSe and CdSe quantum dots at finite temperature. (2) Development of UTChem program package for theoretical design of quantum functional materials: New functionals for density functional theory. (3) Development of theoretical models for electron transfer and chemical reactions: 1. the mechanism of quantization of classical chaos in molecular vibrations states, 2. a new statistical theory of atomic and molecular evaporation from atomic clusters, 3. A coupled dynamics between nuclear motions and electron, 4. electron wavepacket dynamics in the attosecond time scale.
Solar energy, quantum dots, electronic structure theory, UTChem, density functional theory, electron-nuclear dynamics