Structure and electronic properties of zirconium and hafnium nitrides and oxynitrides von Bazhanov, D. I., Knizhnik, A. A., Safonov, A. A., Bagatur’yants, A. A., Stoker, M. W., Korkin, A. A.

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Macrocyclic Complexes of Palladium(II) with Benzothiacrown Ethers: Synthesis, Characterization, and Structure of cis and trans Isomers von Dmitrieva, Svetlana N, Sidorenko, Natalia I, Kurchavov, Nikolay A, Vedernikov, Artem I, Freidzon, Alexandra Ya, Kuz’mina, Lyudmila G, Buryak, Aleksei K, Buslaeva, Tat’yana M, Bagatur’yants, Alexander A, Strelenko, Yuri A, Howard, Judith A. K, Gromov, Sergey P

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Structures and Binding Energies of the Naphthalene Dimer in Its Ground and Excited States von Dubinets, N. O, Safonov, A. A, Bagaturyants, A. A

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Synthesis, structure and spectral properties of 9-diarylamino-substituted acridines von Sazhnikov, Viacheslav A., Khlebunov, Artem A., Sazonov, Sergey K., Vedernikov, Artem I., Safonov, Andrei A., Bagatur’yants, Alexander A., Kuz’mina, Lyudmila G., Howard, Judith A.K., Gromov, Sergey P., Alfimov, Michael V.

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Anisotropic Hole Transport in a p‑Quaterphenyl Molecular Crystal: Theory and Simulation von Freidzon, A. Ya, Bagaturyants, A. A, Burdakov, Ya. V, Nikitenko, V. R, Postnikov, V. A

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Effect of analyte molecules on the electronic absorption and fluorescence spectra of a receptor center based on the 9-(diphenylamino)acridine dye adsorbed on silica clusters von Chashchikhin, V. S., Rykova, E. A., Bagatur’yants, A. A.

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First-principles investigation of the electronic properties of niobium and molybdenum mononitride surfaces von Iskandarova, I.M., Knizhnik, A.A., Potapkin, B.V., Safonov, A.A., Bagatur’yants, A.A., Fonseca, L.R.C.

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First-principles investigation of the structure and electronic properties of CdS/CdSe/CdS and CdS/CdTe/CdS quantum wells using a slab approximation von Minibaev, R. F., Bagatur’yants, A. A., Bazhanov, D. I.

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First-principles investigation of the WC∕HfO2 interface properties von Knizhnik, A. A., Safonov, A. A., Iskandarova, I. M., Bagatur’yants, A. A., Potapkin, B. V., Fonseca, L. R. C., Stoker, M. W.

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Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons von Safonov, A. A., Bagaturyants, A. A., Sazhnikov, V. A.

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Silicon nitride chemical vapor deposition from dichlorosilane and ammonia: theoretical study of surface structures and reaction mechanism von Bagatur'yants, Alexander A., Novoselov, Konstantin P., Safonov, Andrei A., Vernon Cole, J., Stoker, Matthew, Korkin, Anatoli A.

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First-principle investigation of the hydroxylation of zirconia and hafnia surfaces von Iskandarova, I.M, Knizhnik, A.A, Rykova, E.A, Bagatur’yants, A.A, Potapkin, B.V, Korkin, A.A

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Segregation trends of the metal alloys Mo–Re and Mo–Pt on HfO2: A first-principles study von Knizhnik, A. A., Gavrikov, A. V., Safonov, A. A., Iskandarova, I. M., Bagatur’yants, A. A., Potapkin, B. V., Fonseca, L. R. C., Stoker, M. W.

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Modeling the surface of polystyrene and the adsorption of dye molecules on this surface von Tikhomirov, V. A., Odinokov, A. V., Bagatur’yants, A. A., Alfimov, M. V.

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Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study von Heifets, Eugene, Kotomin, Eugene A, Bagaturyants, Alexander A, Maier, Joachim

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Impact of oxygen on the work functions of Mo in vacuum and on ZrO2 von Knizhnik, A. A., Iskandarova, I. M., Bagatur’yants, A. A., Potapkin, B. V., Fonseca, L. R. C.

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Thermodynamic stability of non-stoichiometric SrFeO3−δ: a hybrid DFT study von Heifets, Eugene, Kotomin, Eugene A, Bagaturyants, Alexander A, Maier, Joachim

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Molecular modeling methods for supramolecular complexes: A hierarchical approach von Grigor’ev, F. V., Romanov, A. N., Laikov, D. N., Zhabin, S. N., Golovacheva, A. Yu, Oferkin, I. V., Sulimov, A. V., Bazilevskii, M. V., Bagatur’yants, A. A., Sulimov, V. B., Alfimov, M. V.

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Study of the electronic structure of Al(III) and Zn(II) complexes with organic ligands by quantum chemistry and photoelectron spectroscopy methods von Vladimirova, K. G., Vashchenko, A. A., Kotova, O. V., Lepnev, L. S., Bagatur’yants, A. A., Vitukhnovsky, A. G., Nazin, V. G., Lev, L. L., Rogalev, V. A.

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Model studies of the chemisorption of hydrogen and oxygen on the Au (1 0 0) surface von Strømsnes, H., Jusuf, S., Bagatur'yants, A., Gropen, O., Wahlgren, U.

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