The course is intended for Ph.D. students who would like to learn how to use state-of-the-art density functional theory (DFT) methods to complement their experimental research and have no experience in computational chemistry. The aim is to provide participants not only with an appropriate background in quantum chemical methods but also practical experience to understand how to model chemical structures and reactions. A concise theoretical foundation is provided, but the emphasis of this course is centered on the application of computational methods as a tool to address fundamental questions in chemical research.
Note that Ph.D. students who have already followed the BSc SCH course Molecular Computational Chemistry (UvA/VU) or the MSc CHE course Molecular Modeling for Sustainability (UvA/VU) should not take this Molecular Modeling course due to overlap of the material. Instead, you are suggested to follow the Advanced Computational Chemistry Course in June 2024 (for more information contact Prof. Dr. Célia Fonseca Guerra).
The concepts of molecular mechanics and computational quantum chemistry will be reviewed, as well as the exploration of potential energy surfaces (geometry optimization, conformational analysis, molecular dynamics, etc.). Deeper insight into specific techniques will be acquired during an individual research assignment under the supervision of the lecturers.
Dr. Trevor A. Hamlin
Prof. Dr. F. M. Bickelhaupt, Prof. Dr. C. Fonseca Guerra, and Dr. Trevor A. Hamlin
Format: This is a four-week course (two days per week)
The first week consists of two days of (four) lectures. The second and third weeks put this theoretical knowledge into practice with two hands-on computer labs. Participants will learn various modeling techniques involving geometry optimization (molecular structure, stability, and thermochemistry), the exploration of potential energy surfaces (kinetics, reaction mechanism), and the calculation of molecular spectra.
In the fourth week, participants will make an extension of one of the computer labs and then will share their findings in a final group presentation.
The first week consists of lectures by Prof. Dr. C. Fonseca Guerra and Prof. Dr. F. M. Bickelhaupt.
The second, third, and fourth weeks consist of hands-on computer labs supervised by Dr. Trevor A. Hamlin. The course concludes with a final group presentation. The course is an eight-day course that runs over four weeks (so, participants should plan to be on-site at VU Amsterdam for a minimum of two days per week).
PhD students and Postdocs
Recommended prior knowledge :
Interest in computational chemistry and desire to apply DFT calculations to address open questions in Ph.D. research.
Starting from February 6 till March 1, 2024