Alexander Voityuk

Universitat de Girona

Experimental Sciences & Mathematics

Dr. Alexander Voityuk joined the  Institut de Química Computacional at the Universidad de Girona as an ICREA research professor in May 2004. 1973-1978 Master degree with honor NSU, Russia. Speciality: Chemistry, Specialization: Physical and Inorganic chemistry. 1979-1983 PhD in Physical Chemistry (Institute of Inorganic Chemistry, Academy of Sciences, USSR ). 1985-1992  Associate Professor in Physical Chemistry and  Quantum Chemistry group leader at the Institute of Bioorganic Chemistry (Novosibirsk, Russia). Before obtaining his ICREA position in 2004, he was a senior research associate at the University of Zurich, Switzerland (1992-1995), Technical University of Munich (1995-2000) and Max-Planck-Institute of Quantum Optics, Garching, Germany (2000-2004). He has published >170  articles with more than 3500 total citations in the field of quantum chemistry and computational modeling of charge transfer in biomolecules and organic materials.

Research interests

Electron transfer (ET) and excitation energy transfer (EET) are  important processes in biochemistry and material science. The main area of my research is the development of theoretical and computational tools to explore ET and EET in molecular systems and their application to  biomolecules and organic materials to understand  underlying mechanisms that control the charge and exciton migration in the systems. Semiempirical methods, the development of computer codes and simulation of ET and EET in DNA and related systems are of special interest.

Selected publications

- Voityuk AA 2017, 'Electronic Couplings for Photoinduced Electron Transfer and Excitation Energy Transfer Computed Using Excited States of Noninteracting Molecules', J. Phys. Chem. A, 121, 5414-5419. 

- Blancafort L & Voityuk AA 2017, 'Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations', Phys. Chem. Chem. Phys., 19, 31007 - 31010. 

Selected research activities

A computer program ECEET for analysis of excited states and simulation of electron  and excitation energy transfer in biomolecules and materials was developed. ECEET is used in combination with the quantum-chemical programs Gaussian and Molcas and allows one to derive microscopic parameters (electronic coupling and diabatic energies) for large molecules. An efficient program based on a COSMO-like scheme was written to compute equilibrium and non-equilibrium solvation energy for a number of excited states in large systems. A tool to predict kinetics of electron and exciton hopping using the Monte-Carto and inverted matrix methods was written.