1. komponenta

Lecture type	Total
Lectures	30
Seminar	15

* Load is given in academic hour (1 academic hour = 45 minutes)

In this course, students will be introduced to the fundamental concepts of molecular modeling and acquire the skills to use basic programs for molecular-mechanical and quantum-mechanical modeling of chemical systems.

COURSE CONTENT:
Classification of molecular modeling methods and introduction to basic concepts (definition of a chemical system, initial conditions, dynamic equations).
Potential energy surface.
Basic optimization methods.
Molecular mechanics (force field methods).
Quantum-mechanical methods. Born-Oppenheimer approximation. Slater determinant.
Hartree-Fock (HF) method.
Basis sets.
Semiempirical methods.
Multideterminant methods for describing electronic correlation.
Electron density.
Density functional theory (DFT methods).
Fundamentals of wave function analysis.
Modeling solvent effects.
Methods of conformational analysis.
Computational simulation methods (stochastic methods, molecular dynamics).

Seminars: (practical problem-solving in the field of computational chemistry using molecular-mechanical and quantum-mechanical programs).

LEARNING OUTCOMES:
To connect theoretical and experimental knowledge of chemical structure and reactivity with the fundamental concepts of computational chemistry.
To understand and explain the differences, including advantages and limitations, between molecular-mechanical and quantum-mechanical methods.
To evaluate the impact of common approximations (Born?Oppenheimer approximation, Hartree?Fock method, basis sets, Slater determinant) on the wave function and energy.
To identify and explain optimization methods and methods of conformational analysis.
To describe the fundamental steps of computational simulations.
To apply basic computational programs for modeling chemical systems.
To interpret numerical data generated by computational programs.
To independently design a computational experiment.

1. Introduction to Computational Chemistry, F. Jensen, Wiley, 2017.
2. Essentials of Computational Chemistry: Theories and Models, C. J. Cramer, Wiley, 2004.
3. Molecular Modelling, Principles and Applications, A. R. Leach, Pearson, 2001.

Enrollment :
Passed : Computer laboratory course 2
Passed : General chemistry laboratory 2
Passed : Mathematics 2
Passed : Physics laboratory
Attended : Mathematical methods in chemistry 2
Attended : Organic chemistry 2
Attended : Physical chemistry 2

Examination :
Passed : Mathematical methods in chemistry 2
Passed : Organic chemistry 1
Passed : Physical chemistry 1

Mandatory course - Regular study - Chemistry