Objective
The group of Professor M. A. Robb has completed the initial development and software implementation for the combination of quantum mechanics (Valence Bond VB) with molecular mechanics (MM). The MM-VB method enables very large systems to be studied. Program : The following developments are envisaged : - The existing package must be improved in its efficiency and design - The VB part of the method only concerns bonds making/breaking between carbon sites. The parametrization must be extended to other atoms (hydrogen, nitrogen and oxygen for example) - The method is not time-consuming. It would be therefore very interesting to develop Dynamics methods within the MM-VB formalism Applications : The following examples of possible applications are of interest : - The dynamics of photochemical reactivity in polyenes and aromatic hydrocarbons - Efficient generation of organic intermediates from diazirines (carbenes) and azoalkenes (biradicals)
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences computer and information sciences software
- natural sciences physical sciences quantum physics
- natural sciences chemical sciences physical chemistry photochemistry
- natural sciences chemical sciences organic chemistry hydrocarbons
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Coordinator
LONDON
United Kingdom
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