The main directions of development of theoretical chemistry 1700-SDNSP-DTCh
The lecture is a kind of the lecturer’s guess what will be most important in future development of chemistry. Theory is seen as a tool for understanding chemistry and predicting new chemical phenomena. The lecture consists of three Parts (I-III):
I) Structural chemistry. A coherent theoretical model of structural chemistry and the expected future theoretical toolbox. Three key approximations: the non-relativistic (Schroedinger equation), the Born-Oppenheimer and the orbital approaches. Such a model allows to understand the molecular 3D geometry and the molecules’ shell-like electronic structure. Theoretical quantum methods, as well as classical ones: molecular (MD), Monte Carlo and cellular automata dynamics.
II) Chemical reactions. A coherent model of chemical reactions: four approaches to chemical reactions (the pioneers’ approach, the theory of the reaction path Hamiltonian, the donor-acceptor theory and the Marcus theory for electron transfer) and their unification (“chemists’ most important figure”). Future laser control of chemical reactions, with a role of artificial intelligence.
III) A future chemical information processing: the abstract theory of information, and its relationship to chemical information: molecular recognition. Chemical information processing - statics and dynamics.
Normal situation: a regular lecture, w/ extensive and easy explanation and interaction with the audience (questions).
Pandemic situation etc .: an online lecture
Koordynatorzy przedmiotu
Efekty kształcenia
The audience will acquire advanced knowledge how to connect the spatial and electronic structure of molecules as well as chemical reactions with theoretical physics and quantum mechanics. They will understand and critically evaluate the role of theory in chemistry. The participants will be able to identify the role of chemistry as hardware and software of information processing.
Most likely, each PhD student will notice the connection of his own PhD thesis with some of the lecture issues presented.
Kryteria oceniania
To avoid excessive taking notes, the lecture slides will be made available for students before every lecture unit.
The lecture’s main goal will be to provide a satisfactory explanation, hence an attempt will be made to present several explanations from various points of view
In case of an online lecture: same philosophy, the lecturer's voice coordinated w/ laser pointer. Online interactivity (asking questions) may be software limited.
In view of points 10 and 11 (see below), a kind of liberal attitude with respect to the lectures’ attendance will be applied. Absence due to participation in some external scientific conferences will require an oral description during the exam (replacing one of the chosen slides, see point 10 below) of the most important work presented at that conference.
There are five three-hour lectures, a given PhD student attended n of these, 0n5. At the examination the student selects n lecture slides, while professor adds 5-n slides, the student explains what these five slides are about (in Polish or English).
The received grade will strictly correspond to the quality of the exam slides’ presentation. The quality is expected to be at the "doctoral level ".
Literatura
L.Piela „Idee chemii kwantowej”, PWN, Warszawa, (2003, 2011), or „Ideas of Quantum Chemistry” Elsevier, Amsterdam (2007, 2014, 2020)
Więcej informacji
Dodatkowe informacje (np. o kalendarzu rejestracji, prowadzących zajęcia, lokalizacji i terminach zajęć) mogą być dostępne w serwisie USOSweb: