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
110 2005 Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters and 2AA Bagatur’yants, AA Safonov, H Stoll, HJ Werner
The Journal of chemical physics 109 (8), 3096-3107, 1998
93 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
80 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
76 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 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 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
55 2015 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
54 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
47 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 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 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
42 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
42 2015 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