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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Predictive cartography of metal binders using generative topographic mapping von Baskin, Igor I., Solov’ev, Vitaly P., Bagatur’yants, Alexander A., Varnek, Alexandre

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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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Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions von Heifets, E, Kotomin, E. A, Bagaturyants, A. A, Maier, J

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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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Fluorescence Spectra of (Dibenzoylmethanato)boron Difluoride Exciplexes with Aromatic Hydrocarbons: A Theoretical Study von Safonov, A. A, Bagaturyants, A. A, Sazhnikov, V. A

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Theoretical Study of Structure and Electronic Absorption Spectra of Some Schiff Bases and Their Zinc Complexes von Vladimirova, Kseniya G, Freidzon, Alexandra Ya, Kotova, Oxana V, Vaschenko, Andrei A, Lepnev, Leonid S, Bagatur’yants, Alexander A, Vitukhnovskiy, Alexei G, Stepanov, Nickolai F, Alfimov, Michael V

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Oxidation of the Pt∕HfO2 interface: The role of the oxygen chemical potential von Gavrikov, A. V., Knizhnik, A. A., Bagatur’yants, A. A., Potapkin, B. V., Fonseca, L. R. C., Stoker, M. W., Schaeffer, J.

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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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Host-guest complexes of nitro-substituted N-alkylbenzoaza-18-crowns-6 von Dmitrieva, S. N., Churakova, M. V., Kurchavov, N. A., Vedernikov, A. I., Freidzon, A. Ya, Basok, S. S., Bagatur’yants, A. A., Gromov, S. P.

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First-principles investigation of the electron work function for the (001) surface of indium oxide In2O3 and indium tin oxide (ITO) as a function of the surface oxidation level von Minibaev, R. F., Bagatur’yants, A. A., Bazhanov, D. I., Knizhnik, A. A., Alfimov, M. V.

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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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Specific Features in the Triplet–Triplet Absorption Spectra of Multi-Chromophoric Molecules: a Computational Study von Alfimov, M. V., Anger, I. A., Dubinets, N. O., Bagaturyants, A. A.

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In-Depth Ab Initio Study of Thermally Activated Delayed Fluorescence in 4,5-Di(9H‑carbazol-9-yl)-phthalonitrile von Freidzon, Alexandra Ya, Bagaturyants, Alexander A

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Oxygen vacancies in tetragonal ZrO2: ab initio embedded cluster calculations von Safonov, Andrey A., Bagatur’yants, Alexander A., Korkin, Anatoli A.

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