Core course in MSc Chemistry – Energy & Sustainability, elective course MSc Chemistry, MSc Life Science and Technology
Basic knowledge of quantum-mechanics (as provided e.g. in the MST Bachelor course Theoretical Chemistry 1).
The course introduces the theory and implementation of modern computational techniques in physical chemistry. Computational chemistry is becoming an indispensable tool complementary to experimental data and increasingly able to accurately predict properties of novel molecules/materials.
Main topics: Born-Oppenheimer approximation, the variational principle, Molecular Orbital approximation, Hartree-Fock, Configuration Interaction, Density Functional Theory, Molecular Mechanics, Molecular Dynamics (MD) simulations, Car-Parrinello MD, quantum-mechanics molecular-mechanics methods. An insight into practical applications is also provided 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 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, computer labs, exercises and discussion sessions.
Schedule information can be found on the website
of the programmes
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
Written examination (80%)
Reports on computer exercises (20%)
Presence at the computer lab sessions is obligatory.