nl en

Modern Quantum Chemistry (MQC)


Core course in MSc Chemistry – Energy & Sustainability, Elective course MSc Chemistry, MSc Life Science and Technology

Admission requirements

Students with a BSc degree in MST with a major in Chemistry have enough background knowledge for the MQC course. Other students should have a basic knowledge of molecular quantum mechanics (Hermitian operators, Schrödinger equation, concept of atomic and molecular orbitals, meaning of the wave function) and linear algebra (systems of linear equations, matrices, eigenvalues and eigenvectors).


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, non-adiabatic MD. The acquired theoretical knowledge will be used in practical applications with computer exercises.

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 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”

Mode of instruction

Lectures, exercises, computer labs sessions, discussions.


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%)

Contact Information

Dr. Francesco Buda

Additional info

Presence at the computer lab sessions is obligatory.
Register for this course via uSis