| Structure and electronic properties of zirconium and hafnium nitrides and oxynitrides DI Bazhanov, AA Knizhnik, AA Safonov, AA Bagatur’Yants, MW Stoker, ... Journal of applied physics 97 (4), 2005 | 111 | 2005 |
| Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters and 2 AA Bagatur’yants, AA Safonov, H Stoll, HJ Werner The Journal of chemical physics 109 (8), 3096-3107, 1998 | 94 | 1998 |
| First-principle investigation of the hydroxylation of zirconia and hafnia surfaces IM Iskandarova, AA Knizhnik, EA Rykova, AA Bagatur’yants, BV Potapkin, ... Microelectronic Engineering 69 (2-4), 587-593, 2003 | 87 | 2003 |
| Applied Quantum Chemistry GM Zhidomirov, AA Bagatur'yants, IA Abronin Calculations on Reactivity and Mechanisms of Chemical Reactions.(Moscow …, 1979 | 81 | 1979 |
| Mechanism and kinetics of thin zirconium and hafnium oxide film growth in an ALD reactor M Deminsky, A Knizhnik, I Belov, S Umanskii, E Rykova, A Bagatur’yants, ... Surface science 549 (1), 67-86, 2004 | 77 | 2004 |
| First-principles-based investigation of kinetic mechanism of SiC (0001) dry oxidation including defect generation and passivation A Gavrikov, A Knizhnik, A Safonov, A Scherbinin, A Bagatur’yants, ... Journal of applied physics 104 (9), 2008 | 74 | 2008 |
| Theoretical study of structure and electronic absorption spectra of some Schiff bases and their zinc complexes KG Vladimirova, AY Freidzon, OV Kotova, AA Vaschenko, LS Lepnev, ... Inorganic chemistry 48 (23), 11123-11130, 2009 | 71 | 2009 |
| First-principles calculations of the electrical properties of and its interface with Si AA Knizhnik, IM Iskandarova, AA Bagatur’Yants, BV Potapkin, ... Physical Review B 72 (23), 235329, 2005 | 64 | 2005 |
| DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNO3, and HgX2 (X= Cl, Br, and I) AA Bagatur'Yants, AY Freidzon, MV Alfimov, EJ Baerends, JAK Howard, ... Journal of Molecular Structure: THEOCHEM 588 (1-3), 55-69, 2002 | 62 | 2002 |
| Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions E Heifets, EA Kotomin, AA Bagaturyants, J Maier The journal of physical chemistry letters 6 (14), 2847-2851, 2015 | 56 | 2015 |
| Solvatofluorochromism and twisted intramolecular charge‐transfer state of the nile red dye A Ya. Freidzon, AA Safonov, AA Bagaturyants, MV Alfimov International Journal of Quantum Chemistry 112 (18), 3059-3067, 2012 | 56 | 2012 |
| Silicon nitride chemical vapor deposition from dichlorosilane and ammonia: theoretical study of surface structures and reaction mechanism AA Bagatur'yants, KP Novoselov, AA Safonov, JV Cole, M Stoker, ... Surface Science 486 (3), 213-225, 2001 | 55 | 2001 |
| Ab initio study of energy transfer pathways in dinuclear lanthanide complex of europium (III) and terbium (III) ions KA Romanova, AY Freidzon, AA Bagaturyants, YG Galyametdinov The Journal of Physical Chemistry A 118 (47), 11244-11252, 2014 | 52 | 2014 |
| Ab initio study of phosphorescent emitters based on rare-earth complexes with organic ligands for organic electroluminescent devices AY Freidzon, AV Scherbinin, AA Bagaturyants, MV Alfimov The journal of physical chemistry A 115 (18), 4565-4573, 2011 | 48 | 2011 |
| Impact of oxygen on the work functions of Mo in vacuum and on ZrO2 AA Knizhnik, IM Iskandarova, AA Bagatur’yants, BV Potapkin, ... Journal of applied physics 97 (6), 2005 | 48 | 2005 |
| Numerical calculations of optical lineshapes for disordered molecular aggregates DV Makhov, VV Egorov, AA Bagatur'yants, MV Alfimov Chemical physics letters 246 (4-5), 371-380, 1995 | 44 | 1995 |
| Predicting the operational stability of phosphorescent OLED host molecules from first principles: a case study AY Freidzon, AA Safonov, AA Bagaturyants, DN Krasikov, BV Potapkin, ... The Journal of Physical Chemistry C 121 (40), 22422-22433, 2017 | 43 | 2017 |
| Symmetry-breaking in cationic polymethine dyes: part 2. Shape of electronic absorption bands explained by the thermal fluctuations of the solvent reaction field AE Masunov, D Anderson, AY Freidzon, AA Bagaturyants The Journal of Physical Chemistry A 119 (26), 6807-6815, 2015 | 43 | 2015 |
| The role of intra-and intermolecular hydrogen bonds in the formation of β-cyclodextrin head-to-head and head-to-tail dimers. The results of ab initio and semiempirical quantum … VG Avakyan, VB Nazarov, MV Alfimov, AA Bagatur" yants, ... Russian Chemical Bulletin 50, 206-216, 2001 | 43 | 2001 |
| Molecular simulation of the complexation effects on conformations and electronic absorption spectra of crown ether styryl dyes II Baskin, KY Burshtein, AA Bagatur'yants, SP Gromov, MV Alfimov Journal of molecular structure 274, 93-104, 1992 | 42 | 1992 |
