DATE 11.04.2015

1st Winter School in Organocatalysis and Modeling

The first winter shool about modeling will be carried out in San Sebastian from the 12 to the 15 of January. This school will trend to give some basic knowledge about quantum mechansim and the possibilities of modeling tools in organocatalysis

OBJECTIVE OF THE SCHOOL

 

Computational chemistry plays a central role in modern chemical research. Various molecular properties can be computed and predicted with chemical accuracy. In this way, information can be obtained about quantities that are experimentally inaccessible yet indispensable for the design of molecules and processes.

One of the main objectives of this course is to learn briefly stat-of-the-art quantum chemical methods and computer software. This course deals mainly with ab initio theory and density functional theory (DFT).

These methods are applied in a computer lab in order to get skill such as geometry optimization, thermochemistry and exploration of potential energy surfaces (kinetics, reaction mechanism).

A second main objective is to show examples of basic organic chemical reactions in which the use of computational approach leads to a practical solution, thus showing the relevance of this tool in research.

 

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This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement 642671