KAS002F

Temporary

Computational Chemistry for Organic Chemists

7.5

Third-cycle course

7719 (Centre for Analysis and Synthesis (CAS))

 -09-24

Mats Ohlin

English

If sufficient demand

The aim of the course is to give deep knowledge in and broad understanding of computational chemistry and principles.

The aim of the course is to give practical knowledge about techniques for the calculation and visualization of the structure, conformation, activity and reactivity of small and medium-sized organic molecules, as well as of protein structures and homology models. The course will give an orientation about methods to calculate excited state energy potentials, electronic transitions and transition states. Computational chemistry methods, such as MM, QM, QM-MM, MD, Monte Carlo simulations, and DFT, will be discussed. The course content includes methods for conformational searches and structure-reactivity relationships. The student plans, performs, and evaluates individual computational projects in connection with their research project.

demonstrate understanding of and be able to describe methods available for computational chemistry
demonstrate understanding of and be able to describe scope and limitations of different methods for computational chemistry

be able to describe and discuss orally and in writing computational chemistry methods
be able to use computational chemistry software
be able to plan, conduct, and evaluate computational chemistry experiments

be able to value different computational chemistry approaches for addressing a given problem
be able to judge the validity and quality of output from computational experiments
be able to analyse his/hers views and arguments for the judgement of a computational chemistry method used and results obtained

Seminars

Exercises

Project

Self-study literature review

Written report

Written assignments

Failed, pass

Admitted as PhD student

Basic organic chemistry (KOKA25 or correspodning similar courses) and physical chemistry (KFKA05 och KFKF01 or corresponding similar courses)

None. All students are accepted.

Software and documentation for computational chemistry.

Sufficient demand is five students

KAS002F

 -09-24

Mats Ohlin