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HRSMC Course Molecular Modeling (June 2019)

How experimentalists can use computational chemistry methods in their research

The goal of this two-weeks course is to get acquainted with state-of-the-art quantum chemical methods and computer software using the Amsterdam Density Functional program. Hands-on experience will be provided with the ADF program by working through a number of assignments.

Audience

The course is intended for PhD students who (consider to) use computational chemistry methods in their experimental research. The aim is to provide participants with enough background and 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.

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). Deeper insight into specific techniques will be acquired during an individual research assignment under the supervision of the lecturers. 

 

Information about the Course (2019)

Coordinator

Dr. CĂ©lia Fonseca Guerra

Lecturers

Prof. dr. F. M. Bickelhaupt en Dr. T. A. Hamlin

Format

This is a two-weeks course.

The first week consists of lectures in combination with hands-on computer labs.  The latter serve to obtain 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 week, the objective is to develop skills for casting an (experimental) chemical problem into a computational approach leading to a practical solution.

Set up

The first week consists of lectures by Dr. C. Fonseca Guerra and Prof. Dr. F.M. Bickelhaupt, in combination with hands-on computer labs.  The latter serve to obtain crucial modeling skills, such as, geometry optimization (molecular structure, stability, and thermochemistry), the exploration of potential energy surfaces (kinetics, reaction mechanism) and analysis of chemical bonding.

In the second week, the objective is to develop skills for casting an (experimental) chemical problem into a computational approach leading to a practical solution.

Audience

PhD students and Postdocs

   

Recommended prior knowledge

(if applicable)

 

When?

June 2019

Credit Points:

 3 ECTS

Schedule 2019

Date

Time

Subject

Room

3 t/m 7 June

11.00-13.30

Lectures (compulsory)

HG-01A33 (Mon)

HG-06A33 (Tue)

WN-Q112 (Wed)

HG-06A33 (Thu)

WN-KC159 (Fri)

13.30-17.00

Computerlab (compulsory)

WN-F153

17, 18, 20, 21, 24, 25, 27 June

13.30-17.00

 

Computerlab (attendence of 4 afternoons required)

 

 

WN-F153

28 June

9.00-11.00

 

End presentation of the  miniproject  (compulsory)

 

 

HG-01A33

Registration

Note: A maximum of 20 PhD Students is allowed to register