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Updated: May 12, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
A modern solvation theory: quantum chemistry and statistical chemistry
1Department of Molecular Engineering and Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 615-8510 Japan. hirofumi@moleng.kyoto-u.ac.jp
Abstract:
This perspective highlights recent developments in the field of statistical mechanics for molecular liquids, i.e. the integral equation (IE) theory, especially focusing on hybrid approaches incorporating quantum chemistry and IE theory. The electronic structure of solvated molecules is characterized, followed by recent developments and applications. The latter includes for some specific systems: evaluation of acidity, basicity, pH and pKa, chemical equilibrium and molecular structure, chemical reactions, ionization and electron transfer reactions, as well as excited states and their free energy.
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