Topics in Physical Chemistry II
Prerequisiti
Third year, undergraduate course in Chemistry
Programma
The aim of the course is to provide an overview of selected theories and methodologies concerning the description of complex molecular systems, especially through the use of advanced modeling and simulation approaches.
Among others, the following topics will be illustrated:
- Introduction to statistical mechanics of complex molecular systems
- Machine learning approaches to structural predictions of biomolecules and accurate force-field development
- Advanced molecular simulation approaches: Methods and algorithms of molecular dynamics simulations, enhanced sampling techniques,
- Introduction to Density Functional Theory
A general overview of different quantum mechanics methods and their applications in studying chemical reactions in different phases (gas-liquid-solid), involving adsorption/desorption/diffusion mechanisms, will be given.
To that end, methods that couple different levels of theory, such as quantum mechanics/molecular mechanics (QM/MM) for the study of reactions involved on different surfaces and/or more specifically in the air-water interface, will be provided.
Furthermore, case studies of reactions occurring in aqueous droplets and on solid-water surfaces, where Classical and Born−Oppenheimer Molecular Dynamics (BOMD) are employed, will be presented in detail.
Obiettivi formativi
· Building a solid physico-chemical understanding of the theories and methods used to describe complex molecular systems in different environments
· Developing competencies on some of the most advanced computational methodologies currently used in molecular sciences
· Stimulating the students to approach a scientific problem of their interest through the application of molecular modeling methodologies
Riferimenti bibliografici
- Tuckerman - Statistical mechanics: theory and molecular simulation, Oxford University Press, Oxford, 2010.
- Christopher J. Cramer - Essentials of Computational Chemistry Theories and Models, Second Edition, John Wiley & Sons Ltd,, 2004.
Further material will be distributed during the course