2-5 October 2018
Radisson Blu Latvija Conference & Spa Hotel
Europe/Riga timezone

Prof. Alexander Bagaturyants

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

   

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

   

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

   

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

   

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

Prof. Alexander Bagaturyants
Laboratory of Quantum Chemistry and Molecular Simulations, Photochemistry Center RAS, Federal State Institution “Federal research center Crystallography and Photonics Russian Academy of Science” (FRC Crystallography and photonics RAS) FRC C&P RAS Russian Academy of Sciences
Theoretical modeling in nanophotonics

SCIENTIFIC TITLE

1992 – Professor (Physical Chemistry), N.N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow.

CURRENT POSITION

Chief researcher, laboratory of Quantum Chemistry and Molecular Simulations, Photochemistry Center RAS, Federal State Institution “Federal research center Crystallography and Photonics Russian Academy of Science” (FRC Crystallography and photonics RAS) FRC C&P RAS Russian Academy of Sciences, ul. Novatorov 7a, Moscow, 119421 Russia, Moscow, full-time (main) job
Professor, Department of Condensed Matter Physics, National Research Nuclear University "MEPhI", Moscow, part-time (second) job

EDUCATION:

1956-1962 D.I. Mendeleev Institute of Chemical Technology, Moscow, Department of Physical and Chemical Engineering, specialty: isotope separation and application technology.

SCIENTIFIC DEGREES

1968 – PhD (Physical Chemistry), Institute of Organoelement Compounds, USSR Academy of Sciences, Moscow. PhD Thesis Title: "π-Electronic Structure of some Conjugated Systems with High Effective Charges on Atoms"
1987 – Dr. Sci. (Physical Chemistry), N.N. Semenov Institute of Chemical Physics, USSR Academy of Sciences, Moscow. Doctoral Thesis Title: "Quantum Chemistry of Catalysis by Metal Complexes"

EMPLOYMENT HISTORY

1962–1968      Institute of Organoelement Compounds, Russian Academy of Sciences. The scope of activity was basic research in the broad field of chemistry of organoelement compounds.
Junior researcher; my duties were quantum-chemical calculations of π-electron compounds.

1968–1972      Moscow Institute of Fine Chemical Technology. The scope of activity was education of students in the field of chemical technology.
Junior researcher; my duties were teaching quantum chemistry to students.

1972–1976      All-Union Research and Development Institute of Oil Chemistry and Processing "VNIPINeft". The scope of activity was research and development in the field of oil chemistry and processing.
Senior researcher; my duties were quantum chemical studies of mechanisms of catalysis by metal complexes.

1976–1988      Institute of Organic Chemistry, Russian Academy of Sciences. The scope of activity was basic research in the broad field of organic chemistry and organic catalysis.
Senior researcher; my duties were quantum chemical studies of mechanisms of catalysis by metal complexes, development of general theory of catalysis by metal complexes.

1988–1997      Institute of Chemical Physics, Russian Academy of Sciences. The scope of activity was basic research in the broad field of chemical physics.
Leading researcher, head of sector, head of laboratory; my duties were quantum chemical studies of mechanisms of photographical processes, photochemistry of dyes.

1997–2016      Photochemistry Center, Russian Academy of Sciences, The scope of activity is photochemistry of dyes, supramolecular systems, and functional materials for optical chemical sensors, organic electronics and photonics.
Head of laboratory, chief researcher; my duties are associated with the development of theoretical research and computational multiscale atomistic simulation of functional organic and hybrid organic-inorganic materials for optical chemical sensors, organic electronics and photonics.

2016–up to now         Photochemistry Center RAS, Federal State Institution "Federal research center Crystallography and Photonics Russian Academy of Science" (FRC Crystallography and photonics RAS) FRC C&P RAS Russian Academy of Sciences Photochemistry Center, Russian Academy of Sciences (from 21.03.2016).
The scope of activity is photochemistry of dyes, supramolecular systems, and functional materials for optical chemical sensors, organic electronics and photonics.
Chief researcher; my duties are associated with the development of theoretical research and computational multiscale atomistic simulation of functional organic and hybrid organic-inorganic materials for optical chemical sensors, organic electronics and photonics.

2009–up to now         Department of Condensed Matter Physics, National Research Nuclear University "MEPhI". The scope of activity is education of students in the broad field of theoretical and experimental physics.
Part-time Professor at the Department of Condensed Matter Physics, my duties are teaching a course on "Quantum Mechanics of Molecular and Extended Systems" to graduate and postgraduate students.

RESEARCH INTERESTS

  • Quantum chemistry methods and applications. Ab initio quantum chemical calculations of molecules, clusters, and reaction paths.
  • First-principles DFT calculations of clusters, thin films, semiconductor surfaces, defects, and impurities;
  • Molecular simulations of molecular assemblies, supramolecular systems; and molecular aggregates.
  • Ab initio calculations of electronic spectra of organic molecules and metal organic complexes, molecular aggregates, and supramolecular systems using wave function and DFT methods.
  • Multiscale atomistic (molecular dynamics and quantum chemistry) simulations of organic and inorganic nanostructured materials for applications in sensing and photonics.

KEY WORDS

Quantum chemistry, molecular dynamics; ab initio, DFT, TDDFT, CASSCF, MCQDPT; electronic spectra, band shapes, line shapes; multiscale atomistic simulation; nano materials; chemical optical sensing, organic electronics and photonics

Web sites: http://www.photonics.ru/; http://mephi.ru/;

CONTACT INFORMATION

Name: Alexander Bagaturyants
Home Address: 119571, Moscow, prosp. Vernadskogo, 117-40
Phone: +7(499)7399872 (stationary), +7(916)5317022
Email: bagaturyants@gmail.com, sasha@photonics.ru

PERSONAL INFORMATION

Date of Birth: 25.11.1939
Place of Birth: Moscow, Russia
Citizenship: Russia
Sex: Male

LIST OF PUBLICATIONS (Currently, 222 publications).

  1. D.A. Bochvar, A.A. Bagaturyants, Conjugation energy and relative stability of borazine and some heterocyclic molecules containing boron and nitrogen atoms. Bull. Acad. Sci. USSR Div. Chem. Sci. 1963, No. 5, 786–788 (in Russian).
  2. D.A. Bochvar, A.A. Bagaturyants, Electronic structure of sydnone and some of its nitrogenous analogs. Zh. Fiz. Khim., 1965, V. 39, No. 7, 1631–1635 (in Russian).
  3. D.A. Bochvar, A.A. Bagaturyants, and A.V. Tutkevich, Electronic structure of isoxazole. Bull. Acad. Sci. USSR, Div. Chem. Sci., 1966, No. 2, 353–354 (in Russian).
  4. D.A. Bochvar, A.A. Bagaturyants, A.V. Tutkevich, L.N. Yakhontov, M.Ya. Uritskaya, D.M. Krasnokutskaya, MO LCAO study of π-electronic structure of 7-azaindole, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1966, No. 2, 354–356 (in Russian).
  5. D.A. Bochvar, A.A. Bagaturyants, and A.V. Tutkevich, Molecular diagrams and conjugation in acyl derivatives of sydnones and sydnone imines. Zh. Fiz. Khim., 1966, V. 40, No. 6, 1366–1368 (in Russian).
  6. D.A. Bochvar, A.A. Bagaturyants, and A.V. Tutkevich, π-Electronic structure of hypothetical hydrocarbon molecules: Cyclopropenyl-cyclopentadienyl and 1,5-dicyclopropenyl-cyclooctatetraene. Theor. Experim. Chem. 1967, V. 3, No. 5, 684–687 (in Russian).
  7. D.A. Bochvar, A.A. Bagaturyants, and A.V. Tutkevich, Electronic structure of conjugated systems with large effective charges. I. Indole and azaindoles. Theor. Experim. Chem. 1967, V. 3, No. 6, 793–798 (in Russian).
  8. V.B. Zabrodin, A.A. Bagaturyants, and S.G. Entelis, Electronic structure of methyl- and phenyl-isothio- and isocyanates. Zh. Fiz. Khim., 1968, V. 42, No. 9, 2324–2327 (in Russian).
  9. D.A. Bochvar and A.A. Bagaturyants, Electronic structure of conjugated systems with large effective charges. II. Sydnone, sydnone imine, and sydnone imine cation. Theor. Experim. Chem. 1969, V. 5, No. 1, 20–25 (in Russian).
  10. D.A. Bochvar and A.A. Bagaturyants, Electronic structure of protonated forms of azaindoles. Theor. Experim. Chem. 1969, V. 5, No. 6, 749–752 (in Russian).
  11. D.A. Bochvar, A.A. Bagaturyants, and V.B. Zabrodin, Application of the PPP method to cumulated type systems: Calculation of RNCO and RNCS molecules. Theor. Experim. Chem. 1969, V. 5, No. 6, 758–759.
  12. E.V. Borisov, L.E. Kholodov, A.A. Bagaturyants, O.A. Subbotina, and V.G. Yashunskii, Investigation of conjugation in sydnones and sydnone imines by the simple MO LCAO method with Pullman parameters. Chem. Heterocycl. Comp. 1970, No. 11, 1456–1464 (in Russian).
  13. A.A. Bagaturyants, Minimization of the total energy in the PPP method taking into account dependence of parameters on bond-order matrix elements. Theor. Experim. Chem. 1971, V. 7, No. 1, 88–91 (in Russian).
  14. D.A. Bochvar, A.A. Bagaturyants, and E.V. Borisov, Investigation of the π-electronic structure of substituted sydnones and sydnone imines by the Huckel method with parameters obtained from calculations by the PPP method. Zh. Fiz. Khim., 1972, V. 46, No. 2, 573 (in Russian).
  15. E.V. Borisov, L.E. Kholodov, A.A. Bagaturyants, and V.G. Yashunskii, Comparison of calculated quantum-chemical characteristics of sydnones and sydnone imines with experimentally observed parameters of molecules. Chem. Heterocycl. Comp. 1971, No. 10, 1407–1412 (in Russian).
  16. A.A. Bagaturyants, N.M. Klimenko, M.E. Dyatkina, Calculation of the ClF5 molecule by the MO method in the NDDO approximation. Zh. Strukt. Khim., 1973, V. 14, No. 4757–761 (in Russian).
  17. E.V. Borisov, V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Calculation of allene derivatives by the extended Hueckel method. Zh. Fiz. Khim. 1974, V. 48, No. 7, 1830–1831 (in Russian).
  18. E.V. Borisov, V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Calculation of allene conformations by the extended Hueckel method. Zh. Fiz. Khim. 1974, V. 48, No. 7, 1835–1837 (in Russian).
  19. E.V. Borisov, V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Study of allene complex formation by the extended Hueckel method. Zh. Fiz. Khim., 1974, V. 48, No. 9, 2328–2330 (in Russian).
  20. S.P. Bondarenko, R.P. Tiger, E.V. Borisov, A.A. Bagaturyants, and S.G. Entelis, Electronic structure and reactivity of arylisocyanates. Zh. Org. Khim., 1974, V. 10, No. 2, 271–276 (in Russian).
  21. V.L. Lebedev, V.A. Korsunov, A.A. Bagaturyants, A.M. Taber, Study of the allene cyclodimerization reaction mechanism by the CNDO method. Zh. Strukt. Khim., 1974, V. 15, No. 6, 1050–1054 (in Russian).
  22. V.L. Lebedev, V.A. Korsunov, A.A. Bagaturyants, Calculation of the electronic structure of 1,2- and 1,3-dimethylenecyclobutanes by the CNDO method. Zh. Fiz. Khim., 1976, V. 50, No. 1, 23–27 (in Russian).
  23. A.F. Pronin, V.G. Kharchenko, A.A. Bagaturyants, On the role of sulfur 3d-orbitals in the thiapyrillium cation. Chem. Heterocycl. Comp., 1976, No. 12, 1627–1629 (in Russian).
  24. S.P. Bondarenko, R.P. Tiger, A.A. Bagaturyants, E.V. Borisov, V.L. Lebedev, Quantum-chemical consideration of the mechanism of urethane formation within the extended Hueckel method. Bull. Acad. Sci. USSR, Div. Chem. Sci., 1977, No. 2, 293–299 (in Rissian).
  25. V.L. Lebedev, A.A. Bagaturyants, I.V. Kalechits, On bridged forms of carbenes and carbocations. Zh. Strukt. Khim. 1978, V. 19, No. 3, 398–404 (in Russian).
  26. V.L. Lebedev, A.A. Bagaturyants, Optimization of semiempirical parameters in the Boyd–Whitehead CNDO method. Zh. Fiz. Khim., 1978, V. 52, No. 5, 1309–1311 (in Russian).
  27. V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Study of the electronic structure of allene and related hydrocarbons by the CNDO/BW method with optimized parameters. Zh. Fiz. Khim. 1978, V. 52, No. 5, 1108–1111 (in Rissian).
  28. V.L. Lebedev, A.A. Bagaturyants, Optimization of semiempirical parameters in the Boyd–Whitehead complete neglect of differential CNDO method revisited. Zh. Fiz. Khim., 1978, V. 52, No. 10, 2662–2664 (in Rissian).
  29. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, Theoretical aspects of coordination of olefins to transition metals. Koord. Khim., 1978, V. 4, No. 12, 1779–1811 (in Rissian).
  30. A.A. Bagaturyants, V.A. Korsunov, N.D. Chuvylkin, G.M. Zhidomirov, Simple algorithm with guaranteed convergence for solution of the SCF MO LCAO equations for closed electron shells., Zh. Fiz. Khim., 1979, V. 53, No. 9. 2340–2341 (in Russian).
  31. V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Quantum-chemical study of isomerization in the allene–methylacetylene–cyclopropene system. Bull. Acad. Sci. USSR, Div. Chem. Sci., 1979, No. 3, 491–496 (in Russian).
  32. V.L. Lebedev, A.A. Bagaturyants, A.M. Taber, I.V. Kalechits, Study of the mechanism of thermal cyclodimerization of allene by the Boyd–Whitehead CNDO method with optimized parameters. Zh. Fiz. Khim., 1979, V. 53, No. 11, 2745–2750 (in Russian).
  33. O.V. Gritsenko, V.A. Korsunov, A.A. Bagaturyants, I.I. Moiseev, I.V. Kalechits, V.B. Kazanskii, Quantum-chemical study of reactions catalyzed by metal complexes. I. Electronic structure of trans-XHPd(PH3)2 and trans-XYPd(PH3)2. Kinet. Katal., 1979, V. 20, No. 5, 1146–1150 (in Russian).
  34. G.M. Zhidomirov, A.A. Bagaturyants, I.A. Abronin, Applied quantum chemistry. Calculations of reactivity and mechanisms of chemical reactions. Moscow: Khimiya, 1979. 296 pp. (in Russian).
  35. O.V. Gritsenko, A.A. Bagaturyants, G.M. Zhidomirov, New local approximation of Hartree–Fock exchange potential. Zh. Strukt. Khim. 1980, V. 21, No. 3, 22–27 (in Russian).
  36. I.A. Topol, M.B. Kuzminskii, A.A. Bagaturyants, Electronic structure of atomic metal clusters: Calculation of Cr2 by the SCF Хα scattered wave method. Zh. Fiz. Khim., 1980, V. 54, No. 3, 1142–1146 (in Russian).
  37. S.P. Bondarenko, R.P. Tiger, A.A. Bagaturyants, V.L. Lebedev, S.G. Entelis, Quantum-chemical study of the electronic and geometrical structure of isocyanates and their donor–acceptor complexes with nucleophilic reagents. Zh. Fiz. Khim., 1980, V. 54, No. 6, 1370–1377 (in Russian).
  38. A.A. Bagaturyants, O.V. Gritsenko, G.M. Zhidomirov, On interaction between diffuse and localized orbitals. Zh. Fiz. Khim., 1980, V. 54, No. 12, 2993–3000 (in Russian).
  39. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, I.V. Kalechits, V.B. Kazanskii, Quantum-chemical study of reactions catalyzed by metal complexes. II. Activation of molecular hydrogen by Рd(II) complexes with oxygen-containing ligands. Kinet. Katal., 1980, V. 21, No. 3, 632–638 (in Russian).
  40. P.A. Berlin, V.L. Lebedev, A.A. Bagaturyants, K.S. Kazanskii, Quantum-chemical modeling of active sites for anionic polymerization of ethylene oxide. Vysokomol. Soed. (A), 1980, V. 22 No. 7, 1600–1606 (in Russian).
  41. M.B. Kuzminskii, A.A. Bagaturyants, Quantum-chemical calculations of atomic metal clusters, INT VINITI, Ser. Kinet. Katal., 1980. V. 8, 91–181 (in Russian).
  42. M.B. Kuzminskii, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, Quantum-chemical calculations of atomic Pd clusters and their interaction with chemisorbed particles: Calculation of Pd...H2 and Pd2...H2 systems by the CNDO method. Kinet. Katal. 1981. V. 22, No. 1151–156 (in Russian).
  43. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, I.V. Kalechits, V.B. Kazanskii, Quantum-chemical study of reactions catalyzed by metal complexes. III. Electronic structure of Pd(PH3)n phosphine complexes and their interaction with molecular hydrogen. Kinet. Katal., 1981. V. 22, No. 2, 354–358 (in Russian).
  44. O.V. Gritsenko, A.A. Bagaturyants, G.M. Zhidomirov, Method of approximate natural orbitals. Zh. Strukt. Khim., 1981. V. 22, No. 3, 150–152 (in Russian).
  45. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, V.B. Kazanskii, I.V. Kalechits, Quantum-chemical study of reactions catalyzed by metal complexes. IV. Interaction of PdLn, Pd2L2 и PtLn phosphine complexes with molecular hydrogen. Kinet. Katal., 1981. V. 22, No. 6, 1431–1437 (in Russian).
  46. N.A. Anikin, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, Ab initio calculation of interaction of a CO molecule with a Pd atom by the SCF MO LCAO method. Zh. Fiz. Khim., 1981. V. 55, No. 6, 2030–2034 (in Russian).
  47. A.A. Bagaturyants, N.A. Anikin, G.M. Zhidomirov, V.B. Kazanskii, Ab initio calculation of interaction of molecular hydrogen with a Pd atom. Zh. Fiz. Khim., 1981. V. 55, No. 6, 2035–2039 (in Russian).
  48. A.A. Bagaturyants, M.B. Kuzminskii, G.M. Zhidomirov, A consistent approach to the construction of a model potential for valence electrons. Zh. Fiz. Khim., 1981. V. 55, No. 11, 2752–2758 (in Russian).
  49. A.A. Bagaturyants, N.A. Anikin, G.M. Zhidomirov, V.B. Kazanskii, Ab initio calculation of the model reaction of H2 dissociation addition to a Pd atom. Zh. Fiz. Khim., 1982, V. 56, No. 12, 3017–3022 (in Russian).
  50. N.A. Anikin, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, A simple model of the interaction of saturated compounds with systems containing a transition metal atom: Ab initio calculation of the Рd...СН4 complex. Zh. Fiz. Khim., 1982, V. 56, No. 12, 3003–3007 (in Russian).
  51. O.V. Gritsenko, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, The use of the free electron gas approximation for the estimation of the correlation energy of many-electron systems. Dokl. Akad. Nauk SSSR, 1982. V. 256, No. 5, 1166–1169 (in Russian).
  52. N.A. Anikin, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, Ab initio quantum-chemical study of the model reaction of CO insertion into a Pd–H bond. Zh. Fiz. Khim., 1983. V. 57. No. 3, 653–655 (in Russian).
  53. V.L. Lebedev, A.A. Bagaturyants, G.M. Zhidomirov, V.B. Kazanskii, Quantum-chemical study of СН4 activation by Pt(II) complexes. Zh. Fiz. Khim., 1983. V. 57. No. 5, 1057–1067 (in Russian).
  54. A.A. Bagaturyants, The role of vacant orbitals in the structural nonrigidity of catalytic metal-complex systems. Zh. Fiz. Khim., 1983. V. 57. No. 5, 1100–1106 (in Russian).
  55. N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Ab initio quantum-chemical study of the mechanism of CO reduction by hydrogen on Pd catalysts. Heterogeneous catalysis, Proc. Int. Symp. Heterogen. Catal. Varna. Part 2. Sofia. BAN. 1983, 435–440 (in Russian).
  56. O.V. Gritsenko, R.I. Vysotskaya, A.A. Bagaturyants, V.B. Kazanskii, Role of intramolecular coordination Рd...Рh in the stabilization of the binuclear Pd2(PPh3)2 complex. Koord. Khim. 1984. V. 10. No. 10. 1397–1400 (in Russian).
  57. A.A. Bagaturyants, V.B. Kazanskii, Electronic structure of transition metal carbene complexes. In Khimicheskaya svyaz i stroenie molekul, Moscow: Nauka. 1984. 51–66 (in Russian).
  58. O.V. Gritsenko, M.I. Mitkov, A.A. Bagaturyants, V.B. Kazanskii, Quantum-chemical study of the electronic nature of metal–carbene and metal–alkyl bonds in the series of isoelectronic complexes (C2H5)2M(CH2)(CH3) (M = V, Nb, Ta). Zh. Fiz. Khim. 1984. V. 58. No. 5. 1041–1048 (in Russian).
  59. N.A. Anikin, O.V. Gritsenko, A.A. Bagaturyants, V.B. Kazanskii, Ab initio SCF MO LCAO study of the electronic structure of simple model alkyl and carbene complexes of early first-row transition metals. Zh. Fiz. Khim. 1984. V. 59, No. 1, 1–12 (in Russian).
  60. A.A. Bagaturyants, Quantum chemistry of catalysis by metal complexes. Zh. Fiz. Khim. 1985. V. 59, No. 5, 1118–1135 (in Russian).
  61. O.V. Gritsenko, A.A. Bagaturyants, I.I. Moiseev, V.B. Kazanskii, Electronic structure and reactivity of palladium compounds. Usp. Khim., 1985. V. 54, No. 12, 1945–1970 (in Russian).
  62. A.A. Bagaturyants, Quantum chemistry of catalysis by metal complexes. INT VINITI, ser. Kinet. Katal., 1985. V.14. 1–141 (in Russian).
  63. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Quantum chemical study of model chemisorbed structures on copper-containing catalysts. I. CuCO and CuCO+. Bull. Acad. Sci. USSR Div. Chem. Sci., 1986. No. 2, 284–287 (in Russian).
  64. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Quantum chemical study of model chemisorbed structures on copper-containing catalysts. II. Ab initio calculations of CuOН and CuOН+. Bull. Acad. Sci. USSR Div. Chem. Sci., 1986. No. 3, 519–521 (in Russian).
  65. O.V. Gritsenko, M.I. Mitkov, A.A. Bagaturyants, G.L. Kamalov, V.B. Kazanskii, Quantum chemical study of the nature of metal–carbene and metal–olefin bonds in ClnM(C2H4) complexes, M = Mo, Pd. Zh. Fiz. Khim. 1986. V. 60. No. 5, 1176–1183 (in Russian).
  66. I.V. Kiriya, E.A. Mushina, I.A. Borisova, A.A. Bagaturyants, B.A. Krentsel, Quantum chemical study of Ni complexes active in reactions of olefin oligomerization and allene polymerization. Bull. Acad. Sci. USSR Div. Chem. Sci., 1986. No. 6, 1821–1823 (in Russian).
  67. D.B. Kadosov, Unusual structure of Mn2+(F2–)2 manganese tetrafluoride: Ab initio calculation in a double-zeta basis set. Dokl. Akad. Nauk SSSR (Phys. Chem.), 1986. V. 290. No. 5, 387–389 (in Russian).
  68. N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Ab initio calculation of PdH+ and an angular structure of РdН2 in a double-zeta basis set. Zh. Fiz. Khim., 1986. V. 60. No. 5, 1310–1311 (in Russian).
  69. O.V. Gritsenko, A.A. Bagatur'yants, V.B. Kazanskii, Model universal Coulomb hole function for many-electron systems. Int. J. Quant. Chem., 1986, vol. 29. 1799–1813.
  70. O.V. Gritsenko, A.A. Bagatur'yants, G.M. Zhidomirov, On the construction of the effective pair correlation function with the fixed zero value at the points where two electron positions coincide. Int. J. Quant. Chem., 1986, vol. 30. 791–797.
  71. V.M. Akulin, A.A. Bagaturyants, V.D. Vurdov, N.N. Eltsov, G.G. Esadze, G.Ya. Zueva, A.M. Prokhorov, E.M. Khokhlov (in Russian).
  72. V.A. Pavlov, A.A. Bagaturyants, V.B. Kazanskii, E.I. Klabunovskii, Asymmetric hydrogenation in the presence of rhodium bis-diphenylphosphine complexes. I. Stereochemical consideration. Bull. Acad. Sci. USSR Div. Chem. Sci., 1987. No. 3, 508–513 (in Russian).
  73. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Quantum-chemical study of model chemisorbed structures on copper-containing catalysts. Kinet. Katal., 1987. V. 28. No. 5, 1084–1092 (in Russian).
  74. N.A. Anikin, V.G. Kustov, A.A. Bagaturyants, P.P. Shorygin, V.B. Kazanskii, Ab initio study of the mutual effect of simple and double ТiС and СС bonds. Zh. Fiz. Khim., 1987. V. 61. No. 12, 3285–3291 (in Russian).
  75. N.A. Anikin, G.V. Strashko, A.A. Bagaturyants, V.B. Kazanskii, Ab initio study of Сu(I) carbenoids, their interaction with ethylene, and the ClCuCH2–Cu(Cl)CH2–CuCH2Cl rearrangement. Zh. Fiz. Khim., 1988. V. 62. No. 1, 75–81 (in Russian).
  76. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Ab initio study of the final stages of methanol synthesis on oxide Сu(I)-containing catalysts in the approximation of molecular models. Zh. Fiz. Khim., 1988. V. 62. No. 3, 804–809 (in Russian).
  77. M.B. Kuzminskii, A.A. Bagaturyants, V.B. Kazanskii, Quantum-chemical study of the role of ZnO in the reaction of methanol synthesis on oxide Сu(I)-containing catalysts in the approximation of molecular models. Bull. Acad. Sci. USSR Div. Chem. Sci., 1988. No. 2, 480–483 (in Russian).
  78. M.I. Petrova, N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Study of the electronic structure of О2–, Сu+, Zn2+ ions in the Cu2O and ZnO lattices by the nonlocal pseudopotential method. Zh. Fiz. Khim., 1988. V.62. No. 12, 3264–3272 (in Russian).
  79. N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Approximation of the Coulomb and exchange operators in the pseudopotential method. Zh. Strukt. Khim. 1989. V. 30. No. 3, 3–10 (in Russian).
  80. A.A. Ginzburg, A.A. Bagaturyants, Transition metal complexes with molecular hydrogen. Metalloorg. Khim., 1989. V. 2. No. 2, 249–275 (in Russian).
  81. M.I. Petrova, A.A. Bagaturyants, V.B. Kazanskii, Theoretical study of chemical shifts in 1s-electron binding energies in Cu2O and ZnO crystals. Zh. Fiz. Khim., 1989. V. 63. No. 6, 1425–1436 (in Russian).
  82. K.Kh. Dzhumakaev, L.K. Abulyaisova, M.G. Finaeva, K.A. Ayapbergenov, A.A. Bagaturyants, Quantum-chemical models of ammonium ions on polymer matrices. Zh. Fiz. Khim., 1989. V. 63. No. 9, 2526–2529 (in Russian).
  83. A.V. Artemev, A.A. Bagaturyants, Yu.Kh. Vekilov, A.V. Nikolaeva, L.K. Fionova, Electronic structure of grain boundaries in silicon. Fys. Tverd. Tela, 1989. V. 31. No. 9, 101–108 (in Russian).
  84. M.V. Alfimov, A.A. Bagaturyants, K.Ya. Burshtein, The use of atom-atom potentials for determining the microstructure of Langmuir–Blodgett films of stearic acid salts. Bull. Acad. Sci. USSR Div. Chem. Sci., 1990. No. 12, 2778–2782 (in Russian).
  85. A.A. Safonov, A.A. Bagaturyants, The use of nonlocal Ag pseudopotential in molecular calculations. Zh. Fiz. Khim., 1991, V. 65, No. 3, 712–715 (in Russian).
  86. N.A. Anikin, A.A. Bagaturyants, V.B. Kazanskii, Modeling of a chlorine anion by a point charge using Сu(I) complexes as examples. Zh. Fiz. Khim., 1991. V. 65. No. 7, 1968–1971 (in Russian).
  87. M.V. Alfimov, A.A. Bagatur'yants, K.Ya. Burshtein, Atom-atom potential calculation on Langmuir–Blodgett films. Structure of stearate films. Thin solid films, 1991, vol. 200, 165–171 (in Russian).
  88. Z.M. Sabirov, A.A. Bagaturyants, Compounds of f-elements. Chemical bond and electronic structure. Usp. Khim. 1991. V. 60, No. 10, 2065–2088 (in Russian).
  89. M.V. Alfimov, A.A. Bagaturyants, K.Ya. Burshtein, G.A. Kaminskii, Calculation of the microstructure of Langmuir–Blodgett films of stilbasolium salts. Bull. Russ. Akad. Nauk, Div. Chem. Sci. 1992. No. 2, 442–445 (in Russian).
  90. I.I. Baskin, K.Ya. Burshtein, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Molecular simulation of conformations and electronic absorption spectra of crown ether styryl dyes and their complexes with metal cations. Dokl. AN, 1992. V. 325, No. 2, 306–310 (in Russian).
  91. I.I. Baskin, K.Ya. Burshtein, A.A. Bagatur’yants, S.P. Gromov, M.V. Alfimov, Molecular simulation of the complexation effects on conformations and electronic absorption spectra of crown ether styryl dyes. J. Mol. Struct. 1992. V. 274, 93–104.
  92. A.A. Bagaturyants, A.A. Safonov, K.B. Shelimov, Ab initio calculation of the structure of an M-center on the AgBr(100) surface: The formation of a primary Аg2 center. Zh. Fiz. Khim., 1993. V. 67, No. 1, 80–86 (in Russian).
  93. K.Kh. Dzhumakaev, L.K. Abulyaisova, A.A. Bagaturyants, Quantum-chemical study of surface intermediates in the hydration reaction of nitriles on anionites. Zh. Fiz. Khim., 1993. V. 67. No. 4, 700–702 (in Russian).
  94. I.I. Baskin, K.Ya. Burshtein, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Molecular simulation of the effect of complexation on conformations and electronic absorption spectra of crown ether styryl dyes. Zh. Strukt. Khim. 1993. V. 34, No. 2, 39–45 (in Russian).
  95. K.B. Shelimov, A.A. Safonov, A.A. Bagatur’yants, Ab initio calculations of an M-center on the AgBr(100) surface: Formation, electronic structure and spectrum of a primary Ag2 cluster. Chem. Phys. Letters. 1993. V. 201. No. 1–4, 84–88.
  96. I.I. Baskin, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Molecular mechanics study of regio- and stereoselectivity of cation-dependent [2+2]-autophotocycloaddition of crown ether styryl dyes. Dokl. AN, 1994. V. 335. No. 3, 313–316 (in Russian).
  97. K.Ya. Burshtein, A.A. Bagaturyants, M.V. Alfimov, Computer simulation of band shapes in electronic absorption spectra of organic dyes. Zh. Fiz. Khim. 1994. V. 68. No. 11, 2001–2008 (in Russian).
  98. A.A. Bagaturyants, V.V. Egorov, D.V. Makhov, M.V. Alfimov, Calculation of the shape of optical bands of disordered molecular aggregates. Dokl. AN. 1994. V. 337. No. 5, 615–617 (in Russian).
  99. K.Ya. Burshtein, A.A. Bagatur'yants, M.V. Alfimov, Shapes of absorption bands in solutions: Organic chromophores. J. Mol. Struct. (Theochem) 1994. V. 314, 311–320,
  100. K.Ya. Burshtein, A.A. Bagaturyants, M.V. Alfimov, Computer simulation of band shapes in electronic absorption spectra of dimers of organic dyes. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1995. No. 9, 1705–1718 (in Russian).
  101. K.Ya. Burshtein, A.A. Bagatur'yants, M.V. Alfimov, MO Calculations on the Absorption Spectra of Organic Dimers. The Interaction Energy between Dipole Moments of Electronic Transitions in Monomers and the Shape of Absorption Bands. Chem. Phys. Letters. 1995. V. 239, 195–200.
  102. D.V. Makhov, V.V. Egorov, A.A. Bagatur'yants, M.V. Alfimov, Numerical Calculations of Optical Lineshapes for Disordered Molecular Aggregates. Chem. Phys. Letters. 1995. V. 246, 371– 380,
  103. K.Ya. Burshtein, A.A. Bagaturyants, M.V. Alfimov, Computer simulation of band shapes in electronic absorption spectra of J-aggregates. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1997. No. 1, 67–69 (in Russian).
  104. D.V. Makhov, V.V. Egorov, A.A. Bagatur'yants, M.V. Alfimov, Calculation of the optical lineshapes for disordered molecular aggregates using the resolvent of the Hamiltonian. Journal of Luminescence, 1997, Vol. 72–74, 439–441.
  105. D.V. Makhov, V.V. Egorov, A.A. Bagaturyants, M.V. Alfimov, Calculation of the band shapes in absorption spectra of disordered molecular aggregates with regard to their structure. Zh. Fiz. Khim., 1997, V. 71, No. 10, 1805–1812 (in Russian).
  106. D.V.Makhov, V.V.Egorov, A.A.Bagatur'yants, M.V.Alfimov, Calculations of the Optical Lineshapes for Disordered Molecular Aggregates: Effects of Aggregate Structure, Material Science and Engineering C, 1998, vol. 5, 311–315.
  107. I.I. Baskin, A.Ya. Freidzon, A.A. Bagatur'yants, S.P. Gromov, M.V. Alfimov, Application of Molecular Mechanics to the Study of Regio- and Stereoselectivity of Cation-dependent [2+2]-Photocycloaddition in Crown Ether Styryl Dyes. Internet Journal of Chemistry, 1998, vol. 1, http://www.ijc.com/articles/1998v1/19/.
  108. S.K. Ignatov, A.A. Bagaturyants, A.G. Razuvaev, M.V. Alfimov, V.B. Molotovshchikova, V.A. Dodonov, Structure and coordination state of organoelement groups on a chemically modified SiO2 surface. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1998, No. 7, 1296–1303 (in Russian).
  109. A.A. Bagatur'yants, A.A. Safonov, H. Stoll, H.–J. Werner, Ab initio Relativistic Pseudopotential Study of Small Silver and Gold Sulfide Clusters (M2S)n, n = 1 and 2. Journal of Chemical Physics, 1998, vol. 109, No. 8. 3096–3107.
  110. I.I. Baskin, A.Ya. Freidzon, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, The use of molecular mechanics for studying the regio- and stereoselectivity of cation-dependent [2+2]-photocycloaddition in crown ether styryl dyes. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1998, No. 11, 2185–2191 (in Russian).
  111. L.G. Kuz'mina, A.A. Bagatur'yants, J.A.K. Howard, K.I. Grandberg, A.V. Karchava, E.S. Shubina, L.N. Saitkulova, E.V. Bakhmutova, Weak Interactions and Tautomerism in 3,5-Dinitrosubstituted 2- and 4-Hydroxypyridines and Products of Their Reaction with [O(AuPPh3)3]BF4: Synthesis, X-ray Structure, IR and UV Spectroscopy, and Quantum-Chemical Calculations, J. Organomet. Chem., 1999, vol. 575 no. 1, 38–49.
  112. P.G. Sennikov, M.A. Ikrin, S.K. Ignatov, A.A. Bagaturyants, E.Yu. Klimov, IR spectroscopic and quantum-chemical study of silicon tetrafluoride hydrolysis in the region of small concentrations of water. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1999, No. 1, 92–96 (in Russian).
  113. D.V. Makhov, V.V. Egorov, A.A. Bagatur'yants, M.V. Alfimov, Efficient approach to the numerical calculation of optical line shapes for molecular aggregates. Journal of Chemical Physics, 1999, vol. 110, No. 6, 3196–3199.
  114. V.G. Avakyan, L.E. Gusel'nikov, V.A. Pestunovich, A.A. Bagaturyants, N. Auner, Intramolecular N-Donor-Stabilized Silenes: An ab Initio MO Study of 1-Methylene-5-methyl-5-aza-2,8-dioxa-1-silacyclooctane. Organometallics, 1999, vol. 18, No. 23, 4692–4699.
  115. V.G. Avakyan, V.B. Nazarov, M.V. Alfimov, A.A. Bagaturyants, Structure of “guest–host” type complexes of beta-cyclodextrin with arenes. Quantum-chemical modeling. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 1999, No. 10. 1857–1868 (in Russian).
  116. S.K. Ignatov, P.G. Sennikov, B.S. Ault, A.A. Bagatur'yants, I.V. Simdyanov, A.G. Razuvaev, E.Ju. Klimov, O. Gropen, Water complexes and hydrolysis of silicon tetrafluoride in gas-phase: An ab initio study. Journal of Physical Chemistry A, 1999, vol. 103, No.41, 8328–8336.
  117. A.A. Bagatur'yants, K.P. Novoselov, A.A. Safonov, L.L. Savchenko, J.V. Cole, A.A. Korkin, Atomistic modeling of chemical vapor deposition: silicon nitride CVD from dichlorosilane and ammonia. Materials Science in Semiconductor Processing, 2000, vol. 3, no. 1–2, 23–29.
  118. A.A. Bagatur’yants, S.K. Ignatov, A.G. Razuvaev, O. Gropen, Structure and vibrational frequencies of di- and monomethyl aluminum, zinc, and boron derivatives on a chemically modified SiO2 surface. Materials Science in Semiconductor Processing, 2000, vol. 3, no. 1–2. 71–77.
  119. A.A. Bagaturyants, A.Kh. Minushev, A.S. Vladimirov, K.P. Novoselov, A.A. Safonov, Theoretical study of the mechanism and kinetics of gas-phase reactions in a mixture of dichlorosilane and ammonia. Fiziko-tekhnologicheskii institut RAN, Moscow, 2000, Preprint No. 24, 3–27 (in Russian).
  120. A.A. Bagaturyants, K.P. Novoselov, A.A. Safonov, Theoretical study of the structure of silicon nitride and the mechanism of some surface reactions. Fiziko-tekhnologicheskii institut RAN, Moscow, 2000, Preprint No. 25, 3–27 (in Russian).
  121. A.A. Bagatur'yants, K.P. Novoselov, A.A. Safonov, J.V. Cole, M. Stoker, A.A. Korkin, Silicon nitride chemical vapor deposition from dichlorosilane and ammonia: theoretical study of surface structures and reaction mechanism. Surface Science, 2001, vol. 486 no. 3. 213–225.
  122. V.G. Avakyan, V.B. Nazarov, M.V. Alfimov, A.A. Bagaturyants, N.I. Voronezheva, The role of intra- and intermolecular hydrogen bonds in the formation of “head-to-head” and “head-to-tail” β-cyclodextrin dimers. Results of semiempirical quantum-chemical calculations. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2001, No. 2. 199–208 (in Russian).
  123. H. Strømsnes, S. Jusuf, A. Bagatur'yants, O. Gropen, U. Wahlgren, Model studies of the chemisorption of hydrogen and oxygen on the Au(100) surface. Theor. Chem. Acc., 2001, vol. 106. 329–338.
  124. L.G. Kuz'mina, A.A. Bagatur'yants, A.V. Churakov, J.A.K. Howard, Different positions of the formally isolobal moieties H+ and (AuPPh3)+ in N-(5-methoxyquinolyl-8)-2,4,6-trinitroaniline and its auration product. Chem. Commun., 2001, no. 15, 1394–1395.
  125. A.A. Knizhnik, A.A. Bagaturyants, I.V. Belov, B.V. Potapkin, A.A. Korkin, An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si(100) surface. Computational Materials Science, 2002, vol. 24, no. 1–2, 128–132.
  126. V.V. Brodskii, E.A. Rykova, A.A. Bagaturyants, A.A. Korkin, Modelling of ZrO2 deposition from ZrCl4 and H2O on the Si(100) surface: initial reactions and surface structures. Computational Materials Science, 2002, vol. 24, no. 1–2, 278–283.
  127. A.A. Bagatur'yants, A.Ya. Freidzon, M.V. Alfimov, E.J. Baerends, J.A.K. Howard, L.G. Kuz’mina, 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), Journal of Molecular Structure: THEOCHEM, 2002, vol. 588, no. 1–3, 55–69.
  128. M.N. Mikhailov, A.A. Bagaturyants, L.M. Kustov, Activation of ethane in the metathesis reaction on tantalum hydride immobilized on a silica gel surface: Theoretical study. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2003, No. 1, 29–34 (in Russian).
  129. D.V. Makhov, A.A. Bagaturyants, M.V. Alfimov, Theoretical study of the effect of disorder of transition dipole moments of molecules on the shape of optical bands of molecular aggregates. Opt. Spektrosk., 2003, V. 94, No. 3, 402–409 (in Russian).
  130. A.A. Bagatur'yants, A.A. Korkin, K.P. Novoselov, L.L. Savchenko, S.Ya. Umanskii, Integrated Approach to Atomistic Simulation of Film Deposition Processes. Computational Materials Science, IOS Press, Amsterdam, Eds: C.R.A. Catlow and E. Kotomin, 2003. 388–418.
  131. G. Bersuker, A. Korkin, L. Fonseca, A. Safonov, A. Bagatur’yants, H.R. Huff, The Role of Localized States in the Degradation of Thin Gate Oxides. Microelectronic Engineering, 2003, vol. 69, nos. 2–4. 118–129.
  132. I.M. Iskandarova, A.A. Knizhnik, E.A. Rykova, A.A. Bagatur’yants, B.V. Potapkin, A.A. Korkin, First-Principle Investigation of the Hydroxylation of Zirconia and Hafnia Surfaces. Microelectronic Engineering, 2003, vol. 69, nos. 2–4. 587–593.
  133. A.A. Safonov, A.A. Bagatur’yants, A.A. Korkin, Oxygen Vacancies in Tetragonal ZrO2: Ab Initio Embedded Cluster Calculations. Microelectronic Engineering, 2003, vol. 69, nos. 2–4. 629–632.
  134. M.N. Mikhailov, A.A. Bagaturyants, L.M. Kustov, Ethane hydrogenolysis on tantalum hydride immobilized on a silica gel surface: Quantum-chemical study. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2003, No. 9. 1827–1831 (in Russian).
  135. A.Ya. Freidzon, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Theoretical study of metal ion recoordination in the crown ether cavity. 1. Conformers of arylazacrown ethers and their complexes with Ca2+ cation. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2003, No. 12. 2505–2513 (in Russian).
  136. M. Deminsky, A. Knizhnik, I. Belov, S. Umanskii, E. Rykova, A. Bagatur’yants, B.V. Potapkin, M. Stoker, A.A. Korkin, Mechanism and Kinetics of Thin Zirconium and Hafnium Oxide Film Growth in an ALD Reactor. Surface Science, 2004, vol. 549, no. 1, 67–86.
  137. A.A. Bagatur'yants, A.Kh. Minushev, K.P. Novoselov, A.A. Safonov, S.Ya. Umanskii, A.S. Vladimirov, A. Korkin, Atomistic Simulation of Silicon Nitride CVD from Dichlorosilane and Ammonia. In Predictive Simulation of Semiconductor Processing Status and Challenges, Springer Series in Materials Science, Vol. 72, Dabrowski, J. and Weber, E.R. (Eds.), Springer Verlag, 2004, 295–356.
  138. D.I. Bazhanov, A.A. Safonov, A.A. Bagatur'yants, A.A. Korkin, The structure and electronic properties of Zr and Hf nitrides and oxynitrides.  Proceedings of SPIE, vol. 5401, Micro- and Nanoelectronics 2003, Kamil A. Valiev, Alexander A. Orlikovsky, Editors, May 2004, 418–425.
  139. I.M. Iskandarova, A.A. Knizhnik, A.A. Bagatur'yants, B.V. Potapkin, A.A. Korkin, First principles calculations of interactions of ZrCl4 precursors with the bare and hydroxylated ZrO2 surfaces. Proceedings of SPIE, vol. 5401, Micro– and Nanoelectronics 2003, Kamil A. Valiev, Alexander A. Orlikovsky, Editors, May 2004, 457–465.
  140. A.Ya. Freidzon, A.A. Bagatur’yants, S.P. Gromov, M.V. Alfimov, Recoordination of a Metal Ion in the Cavity of an Arylazacrown Ether: Model Study of the Conformations and Microsolvation of Calcium Complexes of Arylazacrown Ethers. International Journal of Quantum Chemistry, Vol. 100, no. 4 (2004). 617–625.
  141. D.I. Bazhanov, A.A. Knizhnik, A.A. Safonov, A.A. Bagatur’yants, M.W. Stoker, A.A. Korkin, Structure and electronic properties of zirconium and hafnium nitrides and oxynitrides, J. Appl. Phys., vol. 97, no. 4 (2005) 044108. 1–6.
  142. A.A. Knizhnik, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, Impact of oxygen on the work functions of Mo in vacuum and on ZrO2. J. Appl. Phys., vol. 97, no. 5 (2005) 064911. 1–6.
  143. I.M. Iskandarova, A.A. Knizhnik, B.V. Potapkin, A.A. Safonov, A.A. Bagatur'yants, L.R.C. Fonseca, First-principles investigation of the electronic properties of niobium and molybdenum mononitride surfaces. Surf. Sci., vol. 583, no. 1 (2005). 69–79.
  144. A.Ya. Freidzon, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Theoretical study of metal ion recoordination in the crown ether cavity. 2. Effect of interaction of the metal ion with the solvent on the conformations of calcium complexes of arylazacrown ethers. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2005, No. 9. 1981–1992 (in Russian).
  145. A.A. Knizhnik, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, A. Korkin, First-principles calculations of the electrical properties of LaAlO3 and its interface with Si. Phys. Rev. B, vol. 72, 235329, 2005. 1–10.
  146. Computational study of ZrSiO4 polymorphs. Appl. Phys. Lett., vol. 88, 181913 (2006). 1–3. A.A. Korkin, H. Kamisaka, K. Yamashita, A.A. Safonov, A.A. Bagatur'yants
  147. A. A. Knizhnik, A.A. Safonov, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, M.W. Stoker, First-principles investigation of the WC/HfO2 interface properties. J. Appl. Phys., vol. 99, 084104 (2006). 1–5.
  148. I.M. Iskandarova, A.A. Knizhnik, I.V. Belov, E.A. Rykova, A.A. Bagaturyants, S.Ya. Umanskii, B.V. Potapkin, M.W. Stoker, Simulation of film growth in the process of atomic layer deposition. Fiz.-khim. Kinet. Gaz. Dynamics (e-journal, http://www.chemphys.edu.ru). 2006. Vol. 4. http://chemphys.edu.ru/media/files/2006-10-23-003.pdf, 1–15 (in Russian).
  149. A.A. Knizhnik, A.V. Gavrikov, A.A. Safonov, I.M. Iskandarova, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, M.W. Stoker, Segregation trends of the metal alloys Mo–Re and Mo–Pt on HfO2: A first-principles study. J. Appl. Phys., vol. 100, 013506 (2006), 1–6.
  150. V.G. Yarzhemskii, S.V. Murashov, V.I. Nefedov, E.N. Muraviev, A.V. Molchanov, A.A. Bagaturyants, A.A. Knizhnik, V.A. Morozova, Band Structure of the Diluted Magnetic Semiconductor MnxCd1–xGeAs2, Neorg. Mater. 2006, V. 42, No.8. 924–927 (in Russian).
  151. A.V. Gavrikov, A.A. Knizhnik, A.A. Bagatur’yants, B.V. Potapkin, L.R.C. Fonseca, M.W. Stoker, J. Schaeffer, Dependence of properties of Pt/HfO2 interface on oxygen chemical potential. J. Appl. Phys., vol. 101, 014310 (2007), 1–7.
  152. A.Ya. Freidzon, K.G. Vladimirova, A.A. Bagatur’yants, S.P. Gromov, M.V. Alfimov, Theoretical Study of Complexation of Alkali Metal Ions in the Cavity of Arylazacrown Ethers. Journal of Molecular Structure: THEOCHEM, vol. 809 (2007). 61–71.
  153. A.Ya. Freidzon, A.A. Bagaturyants, M.V. Alfimov, Theoretical Study of the reduction of the silver cation in the cavity of diaza-18-crown-6-ether. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2007, No. 3, 395–399 (in Russian).
  154. A.A. Bagatur'yants M.A. Deminskii, A.A. Knizhnik, B.V. Potapkin, S.Ya. Umanskii, Integrated Approach to Dielectric Film Growth Modeling: Growth Mechanisms and Kinetics. Thin Films and Nanostructures: Physico-Chemical Phenomena in Thin Films and at Solid Surfaces, L. I. Trakhtenberg, S. H. Lin, O. J. Ilegbusi, eds., Elsevier (2007) 468–522.
  155. I.M. Iskandarova, A.A. Knizhnik, I.V. Belov, E.A. Rykova, A.A. Bagaturyants, S.Ya. Umanskii, B.V. Potapkin, M.W. Stoker, Modeling of the roughness of thin films obtained by atomic layer deposition. Khim. Fiz., 2007, V. 26, No. 3, 79–89 (in Russian).
  156. I.V. Lebedeva, A.A. Knizhnik, A.A. Bagatur’yants, B.V. Potapkin, Kinetics of 2D–3D transformations of carbon nanostructures. Physica E, vol. 40 (2008), 2589–2595.
  157. K.G. Vladimirova, A.Ya. Freidzon, A.A. Bagaturyants, G.V. Zakharova, A.K. Chibisov, M.V. Alfimov, Modeling of the structure, absorption spectra, and cis–trans isomerization of thiacarbocyanine dyes. Khim. Vys. Energ., 2008, V. 42, No. 4, 317–324 (in Russian).
  158. A.A. Bagatur’yants, I.M. Iskandarova, A.A. Knizhnik, V.S. Mironov, B.V. Potapkin, A.M. Srivastava, T.J. Sommerer, Energy level structure of 4f5d states and the Stokes shift in LaPO4:Pr3+: A theoretical study. Physical Review B 78, 165125 (2008), 1–11.
  159. A.Ya. Freidzon, A.A. Bagaturyants, S.P. Gromov, M.V. Alfimov, Theoretical study of metal ion recoordination in the crown ether cavity. 3. Absorption spectra and the structure of excited states of azacrown ether styryl dyes and their complexes. Bull. Russ. Akad. Nauk, Div. Chem. Sci., No. 10 (2008), 2009–2019 (in Russian).
  160. A. Gavrikov, A. Knizhnik, A. Safonov, A. Scherbinin, A. Bagatur’yants, B. Potapkin, A. Chatterjee, K. Matocha, First-principles-based investigation of kinetic mechanism of SiC(0001) dry oxidation including defect generation and passivation. J. Appl. Phys. (2008) 104, 1, 093508, 1–9.
  161. A. Knizhnik, A.N. Vasil'ev, I.M. Iskandarova, A.V. Scherbinin, I.Markov, A.A. Bagatur'yants, B. Potapkin, A. Srivastava, J. Vartuli, S. Duclos, Efficient Channels of Energy Transfer in High Light Yield LuI3:Ce Scintillator. MRS Proceedings (2008) 1111, 1111-D08-09 doi:10.1557/PROC-1111-D08-09.
  162. A.N. Vasil’ev, I.M. Iskandarova, A.V. Scherbinin, I.A. Markov, A.A. Bagatur’yants, B.V. Potapkin, A.M. Srivastava, J.S. Vartuli, S.J. Duclos, Theoretical investigations on the high light yield of the LuI3:Ce scintillator. J. Luminesc. 129 (2009), 1555–1559.
  163. R.F. Minibaev, A.A. Bagaturyants, D.I. Bazhanov, A.A. Knizhnik, M.V. Alfimov, First-principles study of the electron work function for the (001) surface of indium oxide (In2O3) and indium oxide doped with tin (ITO) as a function of the surface oxidation degree. Ross. Nanotekh. 4, (2009), 88–93 (in Russian).
  164. R.F. Minibaev, A.A. Bagaturyants, D.I. Bazhanov, Study of the structure and electronic properties of two-component CdS/CdSe/CdS and CdS/CdTe/CdS systems of a quantum well type based on first-principles calculations in the slab model. Ross. Nanotekh. 4, (2009), 118–123 (in Russian).
  165. R.F. Minibaev, N.A. Zhuravlev, A.A. Bagaturyants, M.V. Alfimov, Study of adsorption of simple organic and inorganic molecules on the silica gel surface. Izv. Vyssh. Uchebn. Zaved. Fiz. (2009) No. 11, 48–53 (in Russian).
  166. K.G. Vladimirova, A.Ya. Freidzon, O.V. Kotova, A.A. Vaschenko, L.S. Lepnev, A.A. Bagatur'yants, A.G. Vitukhnovskiy, N.F. Stepanov, M.V. Alfimov, Theoretical Study of the Structure and Electronic Absorption Spectra of some Schiff Bases and Their Zinc Complexes, Inorganic Chemistry, (2009) 48 (23), 11123–11130.
  167. M.V. Alfimov, A.A. Bagaturyants, A.A. Safonov, A.V. Scherbinin, K.G. Vladimirova, S.A. Belousov, M.V. Bogdanova, I.A. Valuev, A.V. Deinega, Yu.E. Lozovik, B.V. Potapkin, Multiscale computer design of materials for optical chemical sensors based on photonic crystals. Ross. Nanotekh. (2010) 5, No. 3–4, 84–91 (in Russian).
  168. D.I. Bazhanov, I.V. Mutigullin, A.A. Knizhnik, B.V. Potapkin, A.A. Bagaturyants, L.R.C. Fonseca, M.W. Stoker, Impact of strain on the surface properties of transition metal carbide films: first-principles study, J. Appl. Phys., 107 (2010) 083521, 1–6.
  169. F.V. Grigoriev, A.N. Romanov, D.N. Laikov, S.N. Zhabin, A.Yu. Golovacheva, I.V. Oferkin, A.V. Sulimov, M.V. Bazilevskii, A.A. Bagaturyants, V.B. Sulimov, M.V. Alfimov, Methods of molecular simulation of supramolecular complexes: Hierarchical approach. Ross. Nanotekh. (2010) 5, No. 5–6, 47–53 (in Russian).
  170. K.G. Vladimirova, A.A. Vashchenko, O.V. Kotova, L.S. Lepnev, A.A. Bagaturyants, A.G. Vitukhnovskii, V.G. Nazin, L.L. Lev, V.A. Rogalev, Study of the electronic structure of aluminum and zinc complexes with organic ligands by quantum chemistry and photoelectron spectroscopy. Poverkhn. Rentgen., Sinkhrotron. Neitron. Issled., (2011) No. 1, 15–20 (in Russian).
  171. S.N. Dmitrieva, M.V. Churakova, N.A. Kurchavov, A.I. Vedernikov, L.G. Kuzmina, A.Ya. Freidzon, A.A. Bagaturyants, Yu.A. Strelenko, J.A.K. Howard, S.P. Gromov, Nitro derivatives of N-alkylbenzoaza-15-crown-5-ethers: Synthesis, structure, and complexation with metal and ammonium cations. Bull. Russ. Akad. Nauk, Div. Chem. Sci., 2010, No.6, 1167–1181 (in Russian).
  172. V.A. Tikhomirov, A.V. Odinokov, A.A. Bagaturyants, and M.V. Alfimov, Modeling the surface of polystyrene and the adsorption of dye molecules on this surface. Teor. Eksperim. Khim. 2010. V. 46. No. 6., 333–339 (in Russian).
  173. A.Ya. Freidzon, A.A. Bagatur’yants, E.N. Ushakov, S.P. Gromov, M.V. Alfimov, Ab Initio Study of the Structure, Spectral, Ionochromic, and Fluorochromic Properties of Benzoazacrown-Containing Dyes as Potential Optical Molecular Sensors. International Journal of Quantum Chemistry, 2011, vol. 111, no. 11, 2649–2662.
  174. A.A. Safonov, E.A. Rykova, A.A. Bagaturyants, V.A. Sazhnikov, M.V. Alfimov, Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models. J. Mol. Mod., 2011, vol. 17, 1855–1862.
  175. V. Chashchikhin, E. Rykova, A. Bagaturyants, Density Functional Theory Modeling of the Adsorption of Small Analyte and Indicator Dye 9-N-Diphenylaminoacridine Molecules on the Surface of Amorphous Silica Nanoparticles. Phys. Chem. Chem. Phys., 2011, vol. 13, 1440–1447.
  176. A.A. Safonov, A.A. Bagaturyants, V.A. Sazhnikov, and M.V. Alfimov, Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules. I. Structures of complexes in the ground electronic states and absorption spectra. Khim. Vys. Energ., 2011, V. 45, No. 3, 260–267 (in Russian).
  177. A.A. Safonov, A.A. Bagaturyants, V.A. Sazhnikov, and M.V. Alfimov, Density functional calculations of 9-diphenylaminoacridine fluorescent indicator and its interactions with analyte molecules. II. Structures of complexes in the excited electronic states and emission spectra. Khim. Vys. Energ., 2011, V. 45, No. 4, 297–304 (in Russian).
  178. V.A. Sazhnikov, V.P. Aristarkhov, A.A. Safonov, A.A. Bagaturyants, A.G. Mirochnik, E.V. Fedorenko, M.V. Alfimov, Fluorescence spectra and structure of monomers and dimers of dibenzoyl(methanato)boron difluoride adsorbed on silica gel, Khim. Vys. Energ., 2011, V. 45, No. 4, 347–351 (in Russian).
  179. A.Ya. Freidzon, A.V. Scherbinin, A.A. Bagaturyants, M.V. Alfimov, Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devices. J. Phys. Chem. A, 2011, Vol. 115, no. 18. 4565–4573.
  180. S.N. Dmitrieva, M.V. Churakova, N.A. Kurchavov, A.I. Vedernikov, A.Ya. Freidzon, S.S. Basok, A.A. Bagaturyants, S.P. Gromov, Nitro derivatives of N-alkylbenzoaza-18-crown-6-ethers: Synthesis and complexing properties. Zh. Org. Khim., 2011, V. 47, No. 7, 1081–1094 (in Russian).
  181. M.V. Basilevsky, E.A. Nikitina, F.V. Grigoriev, A.A. Bagaturyants, M.V. Alfimov, A Molecule on the Surface or inside a Spherical Nanoparticle: Computation of the Interaction Energy in Terms of the Dielectric Continuum Model. Struct. Chem. 2011, Vol. 22, 427–432.
  182. P.S. Rukin, A.A. Safonov, A.A. Bagaturyants, Calculation of complexes of 9-diphenylaminoacridine fluorescent indicator with analyte molecules by the density functional theory method with a dispersion correction (DFT-D), Ross. Nanotekh. 2011. V. 6. No. 5-6, 60–63 (in Russian).
  183. V.S. Chashchikhin, E.A. Rykova, A.A. Bagaturyants, Effect of analyte molecules on the electronic absorption and fluorescence spectra of a receptor center based on the 9-diphenylaminoacridine dye adsorbed on silica gel clusters. Ross. Nanotekh. 2011. V. 6. No. 9–10, 79–84 (in Russian).
  184. S.N. Dmitrieva, N.I. Sidorenko, N.A. Kurchavov, A.I. Vedernikov, A.Ya. Freidzon, L.G. Kuz’mina, A.K. Buryak, T.M. Buslaeva, A.A. Bagatur’yants, Y.A. Strelenko, J.A.K. Howard, S.P. Gromov, Macrocyclic Complexes of Palladium(II) with Benzothiacrown Ethers: Synthesis, Characterization, and Structure of cis and trans Isomers, Inorg. Chem. 2011, Vol. 50, No. 16, 7500–7510.
  185. V. Chashchikhin, E. Rykova, A. Scherbinin, A. Bagaturyants, DFT modeling of the interaction of small analyte molecules with 9-(diphenylamino)acridine adsorbed on small amorphous silica clusters: bonding energies and optical bands. Int. J. Quant. Chem. 2012, Vol. 112, 3110–3118.
  186. A.Ya. Freidzon, A.A. Safonov, A.A. Bagaturyants, M.V. Alfimov, On the Solvatofluorochromism and Twisted Intramolecular Charge-Transfer State of the Nile Red Dye. Int. J. Quant. Chem. 2012, Vol. 112, 3059–3067.
  187. A. Freidzon, V. Tikhomirov, A. Odinokov, A. Bagaturyants, Multiscale Approach to the Structure and Spectra of Nile Red Adsorbed on Polystyrene Nanoparticles. IOP Conf. Ser.: Mater. Sci. Eng., 2012, vol. 38., 012036-1–6.
  188. A. Bagaturyants , M. Alfimov, Atomistic Simulation of Hierarchical Nanostructured Materials for Optical Chemical Sensing. Chemical Sensors: Simulation and Modeling, Vol. 4: Optical Sensors, Edited by G. Korotcenkov, Momentum Press, 2013, Ch. 1, pp. 1–38.
  189. Yuriy N. Kononevich, Ivan B. Meshkov, Natalia V. Voronina, Nikolay M. Surin, Viacheslav A. Sazhnikov, Andrei A. Safonov, Alexander A. Bagaturyants, Mikhail V. Alfimov and Aziz M. Muzafarov, Synthesis and photophysical properties of alkoxysilyl derivatives of dibenzoylmethanatoboron difluoride, Heteroatom Chemistry, 2013, vol. 24, 271–282.
  190. Vladimir Chashchikhin, Elena Rykova, and Alexander Bagaturyants, Calculations of the Gibbs Free Energy of Adsorption of Some Small Molecules and Amino Acid Decomposition Products on MCM-41 Mesoporous Silica, J. Phys. Chem. Letters, 2013, 4, 2298−2302.
  191. Svetlana Emelyanova, Vladimir Chashchikhin and Alexander Bagaturyants, Modeling of the structure and properties of an amorphous OXD-7 layer, Chem. Phys. Lett. 2013, vol. 590, 101–105.
  192. Viacheslav A. Sazhnikov, Artem A. Khlebunov, Sergey  K. Sazonov, Artem I. Vedernikov, Andrei A. Safonov, Alexander A. Bagatur’yants, Lyudmila G. Kuz’mina, Judith A.K. Howard, Sergey P. Gromov, Michael V. Alfimov, Synthesis, structure and  spectral properties of 9-diarylamino-substituted acridines, J. Mol. Struct. 2013, vol. 1053, 79–88.
  193. A.A. Safonov, A.A. Bagaturyants, V.A. Sazhnikov, Structures and bonding energies of dibenzoyl(methanato)boron difluoride complexes with aromatic hydrocarbons in the ground and excited electronic states. Calculations by density functional theory. Khim. Vysok. Energ., 2014, V. 48, No. 1, p. 43–48 (in Russian).
  194. A. Bagaturyants , M. Alfimov, Atomistic Simulation of Hierarchical Nanostructured Materials for Optical Chemical Sensing., Ross. Nanotekh., 2014, Т. 9, № 1–2, 9–24. (in Russian, Russian version of No. 189)
  195. Экспериментальное и теоретическое исследование взаимодействия летучих аминов с порфиринами цинка, Российские Haнотexнологии, 2014. Т. 9. № 3-4, С. 33-40, П.С. Рукин, П.А. Кащенко, А.Ю. Малявская, А.А. Багатурьянц, М.В. Алфимов
  196. Charge localization and charge transfer in the Bebq2 monomer and dimer. J. Mol. Mod., 2014, vol. 20, p. 2397. Andrei A. Safonov and Alexander A. Bagaturyants. DOI: 10.1007/s00894-014-2397-z (WoS)
  197. Simulation Platform for Multiscale and Multiphysics Modeling of OLEDs, Procedia Computer Science, Volume 29, 2014, Pages 740–753 (ICCS 2014. 14th International Conference on Computational Science) M. Bogdanova, S. Belousov, I. Valuev, A. Zakirov, M. Okun, D. Shirabaykin, V. Chorkov,  P. Tokar, A. Knizhnik, B. Potapkin, A. Bagaturyants, K. Komarova, M.N. Strikhanov, A.A. Tishchenko, V.R. Nikitenko, V.M. Sukharev, N.A. Sannikova, I.V. Morozov
  198. Ab Initio Study of Energy Transfer Pathways in Dinuclear Lanthanide Complex of Europium(III) and Terbium(III) Ions, J. Phys. Chem. A 2014, 118, 11244−11252. K.A. Romanova, A.Ya. Freidzon, A.A. Bagaturyants, and Yu.G. Galyametdinov. DOI: 10.1021/jp509492e
  199. Vibronic Bandshape of Absorption Spectra of Dibenzoylmethanatoboron Difluoride Derivatives: Analysis Based on Ab Initio Calculations, PCCP, 2015, Pavel S. Rukin, Alexandra Ya. Freidzon, Andrei V. Scherbinin, Vyacheslav A. Sazhnikov, Alexander A. Bagaturyants, Michael V. Alfimov, Phys. Chem. Chem. Phys., 2015, 17, 16997–17006 DOI: 10.1039/c5cp02085a
  200. Расчет электронных матричных элементов в аморфном материале из 4,4’-бис(9-карбазолил)-бифенила, А.В. Одиноков, А.А. Багатурьянц, ХВЭ, 2015, Т. 49, №3, С. 200–203. (HEC, 2015, v. 49, No. 3, pp. 173–176). DOI: 10.1134/S0018143915030121
  201. Symmetry breaking in cationic polymethine dyes: Part 2. Shape of electronic absorption bands explained by the thermal fluctuations of the solvent reaction field, Artem E. Masunov, Dane Anderson, Alexandra Ya. Freidzon, Alexander A. Bagaturyants, JPC A, 2015, 119, 6807–6815. DOI: 10.1021/acs.jpca.5b03877,
  202. Molecular Dynamics Simulation of the Glass Transition in 4,4’-N,N’-dicarbazolylbiphenyl, CPL, Alexey V Odinokov, Alexandra Y Freidzon, Alexander A Bagaturyants, Chem. Phys. Lett. 2015, Vol. 633, pp. 41–46. dx.doi.org/10.1016/j.cplett.2015.05.013
  203. Ab initio Study of BiFeO3: Thermodynamic Stability Conditions, JPCL, Heifets, Eugene; Kotomin, Eugene; Bagaturyants, Alexander; Maier, Joachim, JPCL, 2015, 6, 2847–2851. doi: 10.1021/acs.jpclett.5b01071
  204. Specific Interactions of Neutral Side Chains of an Adsorbed Protein with the Surface of α-Quartz and Silica Gel, Alexey V. Odinokov and Alexander A. Bagaturyants, J. Phys. Chem. B 2015, 119, 8679−8684. doi: 10.1021/acs.jpcb.5b04064
  205. Fluorescence Spectra of (Dibenzoylmethanato)boron Difluoride Exciplexes with Aromatic Hydrocarbons: A Theoretical Study, A.A. Safonov, A.A. Bagaturyants, and V.A. Sazhnikov, J. Phys. Chem. A 2015, 119, 8182−8187.  DOI: 10.1021/acs.jpca.5b03519
  206. Theoretical Study of the Spectral and Charge-Transport Parameters of an Electron-Transporting Material Bis(10-hydroxybenzo[h]qinolinato)beryllium (Bebq2), Alexandra Yakovlevna Freidzon, Andrey Safonov, and Alexander A. Bagaturyants, J. Phys. Chem. C 2015, 119, 26817-26827 DOI: 10.1021/acs.jpcc.5b08239
  207. Многомасштабное моделирование вольтамперной характеристики для однослойного органического устройства, M. Алфимов, A. Багатурьянц, M. Богданова, A. Гавриков, A. Книжник, Д. Красиков, A. Одиноков, Б. Потапкин, И. Валуев, В. Велихов, Российские нанотехнологии 2015, 10, № 11-12, 102-107.
  208. Multiscale Modeling of Current Voltage Curve for Organic Single Layer Device, M.V. Alfimov, A.A. Bagaturyants, M.V. Bogdanova, A. V. Gavrikov, A. A. Knizhnik, D.N. Krasikov, A.V. Odinokov, B.V. Potapkin, I.A. Valuev, and V. E. Velikhov, Nanotechnol. Russia, 2016 (11) pp. 192–199. doi:10.1134/S1995078016020026
  209. Structures and Binding Energies of the Naphthalene dimer in its Ground and Excited States, JPCA, N.O. Dubinets, A.A. Safonov, A.A. Bagaturyants, J. Phys. Chem. A, 2016, 120 (17), pp 2779–2782, DOI 10.1021/acs.jpca.6b03761.
  210. Force-field parameters for beryllium complexes in amorphous layers, Svetlana Emelyanova, Vladimir Chashchikhin, and Alexander Bagaturyants, J. Mol. Mod., (2016) 22:215 DOI 10.1007/s00894-016-3090-1.
  211. Electronic Structure and Energy Transfer in Europium(III)–Ciprofloxacin Complexes: A Theoretical Study, Tatiana B. Emelina, Alexandra Ya. Freidzon, Alexander A. Bagaturyants, and Vladimir E. Karasev, J. Phys. Chem. A, 2016, 120 (38), pp 7529–7537, DOI: 10.1021/acs.jpca.6b07258.
  212. Computer Simulation of Shallow Traps Created by Impurity Molecules in Anthracene Crystal, Alexey V. Odinokov and Alexander A. Bagaturyants, J. Phys. Chem. C, 2016, 120, 25189−25195, DOI: 10.1021/acs.jpcc.6b06879
  213. Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study, Eugene Heifets, Eugene A. Kotomin, Alexander A. Bagaturyants and Joachim Maier, Phys. Chem. Chem. Phys., 2017, 19, 3738–3755, DOI: 10.1039/c6cp07986e.
  214. Predictive cartography of metal binders using generative topographic mapping, Igor I. Baskin, Vitaly P. Solov’ev, Alexander A. Bagatur’yants, Alexandre Varnek, J. Comput. Aided Mol. Des., 2017, DOI 10.1007/s10822-017-0033-6.
  215. First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea, Artëm E. Masunov, Arman Tannu, Alexander A. Dyakov, Anastasia D. Matveeva, Alexandra Ya. Freidzon, Alexey V. Odinokov, and Alexander A. Bagaturyants, J. Chem. Phys. 146, 244104 (2017); doi: 10.1063/1.4986793.
  216. Predictive cartography of metal binders using generative topographic mapping, Igor I. Baskin, Vitaly P. Solov’ev Alexander A. Bagatur’yants, Alexandre Varnek, J. Comput. Aided Mol. Des. (2017) 31, 701–714, DOI: 10.1007/s10822-017-0033-6
  217. Predicting Operational Stability of Phosphorescent OLED Host Molecules from the First Principles: A Case Study, Alexandra Yakovlevna Freidzon, Andrey Anatolievich Safonov, Alexander A. Bagaturyants, Dmitry N. Krasikov, Boris V. Potapkin, Alexey A. Osipov, Alexander V. Yakubovich, and Ohyun Kwon, J. Phys. Chem. C, 2017, DOI: 10.1021/acs.jpcc.7b05761
  218. Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons, A. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov, J. Mol. Model., (2017) 23:164 DOI 10.1007/s00894-017-3341-9
  219. Synthesis and photophysical properties of halogenated derivatives of (dibenzoylmethanato)boron difluoride Kononevich, Yuriy N., Surin, Nikolay M., Sazhnikov, Viacheslav A., Svidchenko, Evgeniya A., Aristarkhov, Vladimir M., Safonov, Andrei A., Bagaturyants, Alexander A., Alfimov, Mikhail V., Muzafarov, Aziz M., SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, (2017) 175, 177-184.
  220. MD/QC Simulation of the Structure and Spectroscopic Properties of alpha-NPD-BAlq Exciplexes at an alpha-NPD/BAlq Interface in OLEDs, Anger, Igor, Rykova, Elena, Bagaturyants, Alexander, CHEMISTRYSELECT, (2017) 2, no. 29, 9495-9500. 10.1002/slct.201701814
  221. Multiscale Modeling in Nanophotonics: Materials and Simulations, Alexander Bagaturyants, Mikhail Vener, Singapore, Pan Stanford Publishing, 2018, 274 Pages, ISBN 9789814774406 - CAT# N11977.

BOOKS

  1. G.M. Zhidomirov, A.A. Bagaturyants, I.A. Abronin, Applied Quantum Chemistry: Calculations of Reactivity and Mechanisms of Chemical Reaction, Moscow, Khimiya, 1978, 296 pp. (in Russian)
  2. A.A. Bagaturyants, Quantum Chemistry of Catalysis by Metal Complexes, Moscow, INT VINITI, 1985, 141 pp. (in Russian)
  3. Alexander Bagaturyants, Mikhail Vener, Multiscale Modeling in Nanophotonics. Materials and Simulation, Singapore, Pan Stanford Publishing, 2018, 274 pp.

 

 

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