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Laboratory for Quantum and Computational Chemistry

Group Members:
Prof. Alia Tadjer;
Assoc. Prof. Galia Madjarova;
Assoc. Prof. Anela Ivanova;
Assist. Prof. Dr. Jasmina Petrova
PhD students: 3

The research of the Laboratory for Quantum and Computational Chemistry is focused on molecular modeling of properties and processes relevant to the design and performance rationalization of functional materials. The research directions fitting to the scope of the project are: comparison of the molecular characteristics of organic materials for energy storage devices – Li vs. Na ion rechargeable batteries; design and theoretical description of new molecules for OLED emitters and optical sensors, conducting polymers with versatile applications, metal-organic complexes for medical and technical usage; structural and functional description of prospective drug delivery systems.


Prof. Alia Tadjer – 2011 – Pythagoras Award of the Bulgarian Ministry of Education for “Best PhD supervisor”

Dr. Anela Ivanova – 2009 – Award of the Sofia Municipality “Best young scientist of the University of Sofia”

Dr. Anela Ivanova – 1999 – Award of the “St. Kliment Ohridski” Foundation “Best student of the University of Sofia”


Recent References:

1.Systematic theoretical study of Li adsorption on stable BN- and B-substituted aromatic hydrocarbons M. Velinova, G. Madjarova, A. Ivanova, A. Tadjer  J. Molec. Struct. THEOCHEM 955 (2010) 109-122

2.Tuning the Optical Absorption of Potential Blue Emitters G. Valchanov, A. Ivanova, A. Tadjer, D. Chercka, M. Baumgarten Organic Electronics 14 (2013) 2727-2736

3.Molecular Structure and Pronounced Conformational Flexibility of Doxorubicin in Free and Conjugated State within a Drug–Peptide Compound Y. Tsoneva, H. R. A. Jonker, M. Wagner, A. Tadjer, M. Lelle, K. Peneva, A. Ivanova J. Phys. Chem. B 119 (2015) 3000-3013


Scientific equipment:

Server cluster with 212 CPU cores (Xeon E5420, X5650, Intel5060)