This advanced textbook on theoretical chemistry includes all the fundamental concepts and theoretical approaches to be used when modelling a chemical system (i.e., a molecular system). Starting from the basic principles of quantum mechanics and specifically addressing the concepts and methods to treat quantum-classical systems, the authors derive from first principles the fundamental relations of statistical mechanics and then describe their application to chemical thermodynamics and kinetics. This book provides a rigorous description of the fundamental theoretical principles and derivations addressing sophisticated physical-mathematical issues of special interest in chemistry, thus bridging the gap between basic textbooks and up-to-date specialized publications in both quantum mechanics and statistical mechanics of molecular systems. This is a useful resource for all researchers and/or graduate students interested in the field of theoretical chemistry.
Mechanics and Dynamics of Quantum Systems.- Statistical Mechanics: Basic Principles.- Statistical Mechanics: Application to Chemical Thermodynamics.- Statistical Mechanics: Application to Chemical Kinetics.- Appendix.
Andrea Amadei is Associate Professor of Physical Chemistry at the Department of Chemical Sciences and Technology, University of Rome, Tor Vergata, Italy. In 1998, he received his PhD degree at the University of Groningen (NL) under the supervision of Prof. H.J.C. Berendsen. After a post-doctoral period at the University of Rome, La Sapienza, in 2000 he obtained a permanent position at the University of Rome, Tor Vergata. Andrea Amadei teaches theoretical chemistry for Chemistry master and PhD students, and his research activity is devoted to the theoretical-computational study of complex atomic-molecular systems (ranging from liquids and solutions to biological macromolecules). His research aims to rationalize and characterize both classical and quantum mechanical processes and involve the development of original theoretical models and computational methods.
Massimiliano Aschi is Full Professor of Chemistry at the Department of Physical and Chemical Sciences, University of L'Aquila, Italy. He received his Chemistry degree and Ph.D. degree in chemical sciences from the University of Rome La Sapienza, Rome, Italy, in 1992 and 1996, respectively. In 1997, he was a Post-Doctoral Fellow at the Technical University of Berlin, Germany. In 1998, he was with the Department of Chemistry, University of Perugia, Italy. From 1999 to 2001, he was with the Department of Chemistry, University of Rome La Sapienza.
Andrea Amadei and Massimiliano Aschi authored two chapters in books:
1) A. Amadei, M. Aschi, A. Di Nola. Statistical mechanical modeling of chemical reactions in condensed phase systems, in Challenges and Advances in Computational Chemistry and Physics, Vol. 6, Solvation Effects on Molecules and Biomolecules, Springer. 191-213 S. Canuto ed. Springer (2008). 2) A. Amadei, M. Aschi. Molecular Dynamics Simulations and Vibrational Spectroscopy in Comprehensive Computational Chemistry. Elsevier 821-834 (2024).
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