Actual course information
Up to date schedule information
Core course in MSc Chemistry – Energy & Sustainability, elective course MSc Chemistry, MSc Life Science and Technology
Admission requirements
BSc in MST with a major in Chemistry. Other candidates should have a basic knowledge of quantum-mechanics and linear algebra.
Description
The course introduces the theory and implementation of modern computational techniques in physical chemistry. Computational chemistry is nowadays an indispensable tool complementary to experimental data and increasingly able to accurately predict properties of novel molecules/materials. Main topics that will be covered are: Born-Oppenheimer approximation, variational principle, Molecular Orbital approximation, Hartree-Fock, Configuration Interaction, Density Functional Theory, Molecular Mechanics, Molecular Dynamics (MD) simulations, ab initio MD, quantum-mechanics molecular-mechanics (QM/MM) methods. The acquired theoretical knowledge will be used in practical applications with computer exercises.
At the end of the course students:
will be able to assess the range of applicability of the various computational methods and will have fundamental knowledge of the approximations involved
will be able to select a particular computational tool for a specific research project
will learn the language of modern computational chemistry and be able to analyse a scientific computational chemistry article from the current literature
will experience how different theoretical/computational tools can be used in practical applications
-will be able to carry out research under supervision for e.g., “ the simulation of a chemical reaction with explicit solvent”, or “the mechanistic study of an enzymatic reaction”
Course objectives
At the end of the course students – will be able to assess the range of applicability of the various computational methods and will have fundamental knowledge of the approximations involved – will be able to select a particular computational tool for a specific project – will learn the language of modern computational chemistry and be able to read a scientific computational chemistry article from the current literature – will experience how different theoretical/computational tools can be used in practical applications
-will be able to address questions such as “how to simulate a chemical reaction with explicit solvent effects? ”, “what is the best computational approach to study an enzymatic reaction?”
Mode of instruction
Lectures, exercises, computer labs sessions, discussions.
Language
English
Timetable
Schedule information can be found on the website
of the programmes
Literature
Essentials of Computational Chemistry: Theories and Models, 2nd Edition;
Christopher J. Cramer, Wiley, 2004
Lecture notes, articles, exercises, additional material will be provided on blackboard
Examination
Written examination (80%)
Reports on computer exercises (20%)
Contact Information
Information about the Lecturer
Additional info
Presence at the computer lab sessions is obligatory.
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