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Semi-classical dynamics on large systems using the MMVB method: Applications to photochemical switches and electron transfer systems


"The aim of this proposal is the study of the complex long-time dynamics of molecular switches and electron transfer systems. It will be achieved by the development of a hybrid approach allowing for highly accurate simulations on large chemical, biological and physical systems due to combination of quantum description for reactive center and classical force fields for surrounding molecular framework. The hybrid MM-VB (Molecular Mechanics ¿ Valence Bond) method which is proven to be a useful tool for studyin g non-adiabatic dynamics will be extended to solve a series of frontier problems in modern chemistry. The photochemistry of azobenzene and fulgides will be thoroughly studied because they are the prominent members of the family of photochemical molecular s witches and have a great potential in development of optoelectronic and photooptical devices. It will require generating reliable parameters for nitrogen and oxygen and calibration of the hybrid MM-VB force field. The second extension is based on the gener alization of the VB treatment of the quantum region. It will allow the MM-VB method to treat dynamics of charged species (for example, radical-cations). It will open access to dynamical studies of electron transfer in biological systems (for example, photo synthetic reaction) as well as to thorough analysis of conducting polymers. The project is based on the experience of the host and the applicant in theoretical methods for large molecules. It will result in new fundamental knowledge about photochemistry of molecular switches and electron transfer systems as well as in computer software for large-scale molecular simulations. The project will lead to the mutual benefit because the joint research will allow strengthening the methodological grounds of the hybri d quantum/classical dynamical simulations and it will also result in novel applications in one of the most innovative areas of chemistry and material science."

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