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HRSMC Course Molecular Modeling 2021

Experimentalists will apply computational chemistry methods to their own research.

The goal of this course is to become acquainted with state-of-the-art quantum chemical methods and the Amsterdam Density Functional (ADF) computer software. Hands-on experience will be provided in a computer lab with the ADF program by working through a number of assignments and then to a project relating to your own research line. Hands-on experience will be provided with the ADF program by working through a number of assignments.

The course is intended for PhD students who would like to use computational chemistry methods to complement their experimental research and have no experience in computational chemistry. The aim is to provide participants with a sufficient background and also hands-on experience to get started in modeling chemical structures and reactions. Some theoretical background is provided, but the emphasis is on the application of computational methods to help answering questions in chemical research.

For PhD students who have already followed the master course Molecular Computational Chemistry  (UvA/VU) this Molecular Modeling course is too much  repetition. They can better follow the Chemical Bonding School, which will be organized for the first time in September 2022 (with reservation, for more information ask Prof. Dr. Célia Fonseca Guerra).

The concepts of molecular mechanics and computational quantum chemistry will be briefly 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.

Information about the Course (2021)

Coordinator

Prof. Dr. Célia Fonseca Guerra

Lecturers

Prof. Dr. F. M. Bickelhaupt and Dr. Trevor A. Hamlin

Format

This is a four-weeks course.

The first week consists of two-days of lectures in combination with hands-on computer labs. The work performed during the computer labs will be based on crucial modeling skills, such as, geometry optimization (molecular structure, stability, and thermochemistry), the exploration of potential energy surfaces (kinetics, reaction mechanism) and calculation of molecular spectra.

In the second, third, and fourth week, the objective is to then apply the newly acquired computational techniques to a specific (experimental) chemical problem that is relevant for your own research. In the last week, group presentations are scheduled in order to disseminate the findings of the computational research.

Set up

The first week consists of lectures by Prof. Dr. C. Fonseca Guerra and Prof. Dr. F. M. Bickelhaupt, in combination with hands-on computer labs supervised by Dr. Trevor A. Hamlin. The course is a 10-day course that runs over 5 weeks (so, 2 days per week.)

Audience

PhD students and Postdocs

 

 

Recommended prior knowledge 

(if applicable)

 

When?

April 2021

Credit Points:

 3 ECTS

Schedule 2021 TBA

Date

Time

Subject

Room