2019 - 2020

0351-4810
  Laboratory in Computational Chemistry  
FACULTY OF EXACT SCIENCES | SCHOOL OF CHEMISTRY
Ephraim IlyabeyevOrnstein - Chemistry101 Wed0900-1400 Sem  2
 
 
University credit hours:  5.0

Course description

Students learn the basic theory (ab-initio, semi-empirical and molecular mechanics approaches) and algorithms (optimization, solutions of numerical equations, linear algebra methods, etc.) behind computational chemistry methods, and also the advantages and disadvantages of these methods and how to use them to solve problems of interest in chemistry and molecular sciences.

Below are enumerated typical computational tasks included into laboratory projects:

- Search for equilibrium geometry and energy

- Study shapes of molecules including electronic structure and charge distribution

- Visualization of orbital interactions (formation of new bonds, breaking bonds as a reaction     proceeds)

- Calculation of reaction pathways (mechanisms)

- Determination of reaction intermediates and transition structures

- NMR chemical shift prediction

- IR spectra calculation and interpretation

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