LABORATORY FOR COMPUTATIONAL SIMULATIONS

PROJECT BG05M2OP001-1.001-0008 | NATIONAL CENTER OF MECHATRONICS AND CLEAN TECHNOLOGIES

Manager: Assoc. Prof. Dr. Milena Spasova/ Assoc. Prof. Dr. Snezhanka Bakalova (IOCCP-BAS)

Contacts

e-mail: mspasova@orgchm.bas.bg; bakalova@orgchm.bas.bg

phone: 02/9606-193 (M. Spasova); 02/9606-126 (S. Bakalova)

The laboratory performs theoretical research in the field of:

Molecular design of new organic materials with application in optics and optoelectronics;
Modelling of mechanisms and stereochemistry of chemical reactions, e.g. cyclizations, as well as processes with intramolecular proton transfer in ground and excited electronic states;
Modelling of supramolecular systems with mechanical bonding - [n]rotaxanes, [n]catenans - potential components in rotaxane/catenane-based molecular electronics, macrorings - transporters and modules in complex supramolecular systems.

ACTIVITIES

Quantum chemical calculations of molecular systems and reactions;
Calculation of excited electronic states and prediction of absorption and emission spectra;
Prediction of nonlinear, chiro-optical and transport properties of multifunctional organic molecules;
Study of chemical and biochemical mechanisms with the objective rational design, synthesis and biochemical response to novel molecular structures;
Investigation of the mechanism of isomerization with intramolecular proton transfer in ground and excited electronic states;
Prediction of new molecules with predefined properties, including drugs;

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