Theoretical chemistry

FIELD OF RESEARCH / THE RESEARCH GROUP’S NAME

Theoretical chemistry group

SHORT DESCRIPTION OF RESEARCH

The group applies quantum chemistry and statistical mechanics to physicochemical topics related to molecular structure, dynamics and spectra. We analyze molecular systems in the ground and excited electronic states and simulate infrared, Raman and optical spectra. Noncovalent interactions are studied with the Quantum Theory of Atoms in Molecules.

THE MEMBERS OF RESEARCH GROUP

• Associate Prof. Dr Milena Petković
• Assistent Prof. Dr Mihajlo Etinski
• Assistent Prof. Dr Miroslav Ristić

COOPERATION AND PROJECTS

• Dr. Dragoslav Vidović, Assistant Professor, Nanyang Technological University, Singapore
• Prof. Dr Nađa Došlić, Institut Ruđer Bošković, Zagreb, Hrvatska
• Prof. Dr. Christel Marian, Institut für Theoretische Chemie und Computerchemie, Düsseldorf, Germany
• Dr. Bernd Ensing, Associate Professor, Universitet van Amsterdam, Amsterdam, Netherlands
• National project  number ОИ172040

SELECTED PUBLICATIONS

1. M. Petković, M. Etinski, “Intramolecular OHO bonding in dibenzoylmethane: symmetry and spectral manifestations”, RSC Adv., 4 (2014) 38517-38526
2. M. Etinski, M. Petković, M. M. Ristić, C. M. Marian, “Electron−Vibrational Coupling and Fluorescence Spectra of Tetra-, Penta-, and Hexacoordinated Chlorophylls c1 and c2”, J. Phys. Chem. B, 119 (2015) 10156-10169
3. M. Petković, M. M. Ristić, M. Etinski, “Stability and Anharmonic N−H Stretching Frequencies of 1-Methylthymine Dimers: Hydrogen Bonding versus π-Stacking”, J. Phys. Chem. A, 120 (2016) 1536−1544
4. M. Kojić, M. Petković, M. Etinski, “A new insight into photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations”, Phys. Chem. Chem. Phys., 18 (2016) 22168–22178
5. Dj. Nakarada, M. Etinski, M. Petković, “Using Density Functional Theory to Study Neutral and Ionized Stacked Thymine Dimers”, J. Phys. Chem. A, 120 (2016) 7704–7713