In this article, we present an emerging field of quantum chemistry at finite temperature. We discuss its recent developments on both theoretical and experimental fronts.We describe and analyze several experimental investigations related to the temperature effects on the structure, electronic spectra,or bond rupture forces for molecules. This includes the study of the temperature impact on the pathway shifts for the protein unfolding by atomic force microscopy, the temperature dependence of the absorption spectra of electrons in solvents, and temperature influence over the intermolecular forces measured by the AFM. On the theoretical side, we review a recent advancement made by the author in the coming fields of quantum chemistry at finite temperature. Starting from Bloch equation, we have derived the sets of hierarchy equations for the reduced density operators in both canonical and grand canonical ensembles. They provide a law according to which the reduced density operators vary in temperature for the identical and interacting many-body particles. By taking the independent particle approximation, we have solved the equation in the case of a grand canonical ensemble, and obtained an eigenequation for the molecular orbitals at finite temperature. The explicit expression for the temperature-dependent Fock operator is also given. They will form a foundation for the study of the molecular electronic structures and their interplay with the finite temperature. Furthermore, we clarify the physics concerning the temperature effect on the electronic structure or processes of molecules which is crucial for both theoretical understanding and computational study.Finally,we summarize our discussion and point out the theoretical and computational issues for the future explorations in the fields of quantum chemistry at finite temperature.
Computational Insights into PEMFC Durability: Degradation Mechanisms, Interfacial Chemistry, and the Emerging Role of Machine Learning Potentials
Organization for Research and Development of Innovative Science and Technology, Kansai University（关西大学创新科学技术研发组织）；Department of Chemistry and Materials Engineering, Faculty of Chemistry, Materials and Bioengineering, Kansai University（关西大学化学·材料·生物工程学院化学与材料工程系）
Quantum mechanical study of the high-temperature $\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$ reaction for the primordial universe chemistry
Extracting human interpretable structure-property relationships in chemistry using XAI and large language models
Laboratory of Artificial Chemical Intelligence（人工智能化学智能实验室）；Institute of Chemical Sciences and Engineering（化学科学与工程研究所）；Ecole Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院）
Spontaneous Mirror Symmetry Breaking in the Limited Enantioselective Autocatalysis Model: Abyssal Hydrothermal Vents as Scenario for the Emergence of Chirality in Prebiotic Chemistry
