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| Дата публикации | Название | Авторы |
| 2022 | 4-(Aryl)-Benzo[4,5]imidazo[1,2-a]pyrimidine-3-Carbonitrile-Based Fluorophores: Povarov Reaction-Based Synthesis, Photophysical Studies, and DFT Calculations | Fedotov, V. V.; Valieva, M. I.; Taniya, O. S.; Aminov, S. V.; Kharitonov, M. A.; Novikov, A. S.; Kopchuk, D. S.; Slepukhin, P. A.; Zyryanov, G. V.; Ulomsky, E. N.; Rusinov, V. L.; Charushin, V. N. |
| 2023 | Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping | Galashev, A. Y.; Vorob’ev, A. S. |
| 2017 | Atomic and electronic structure of a copper/graphene interface as prepared and 1.5 years after | Boukhvalov, D. W.; Bazylewski, P. F.; Kukharenko, A. I.; Zhidkov, I. S.; Ponosov, Y. S.; Kurmaev, E. Z.; Cholakh, S. O.; Lee, Y. H.; Chang, G. S. |
| 2018 | Atomic and electronic structure of graphene oxide/Cu interface | Boukhvalov, D. W.; Kurmaev, E. Z.; Urbańczyk, E.; Dercz, G.; Stolarczyk, A.; Simka, W.; Kukharenko, A. I.; Zhidkov, I. S.; Slesarev, A. I.; Zatsepin, A. F.; Cholakh, S. O. |
| 2015 | The characterization of Co-nanoparticles supported on graphene | Bazylewski, P.; Boukhvalov, D. W.; Kukharenko, A. I.; Kurmaev, E. Z.; Hunt, A.; Moewes, A.; Lee, Y. H.; Cholakh, S. O.; Chang, G. S. |
| 2015 | Characterization of TiAlSiON coatings deposited by plasma enhanced magnetron sputtering: XRD, XPS, and DFT studies | Kamenetskih, A. S.; Kukharenko, A. I.; Kurmaev, E. Z.; Skorikov, N. A.; Gavrilov, N. V.; Cholakh, S. O.; Chukin, A. V.; Zainullina, V. M.; Korotin, M. A. |
| 2020 | Charge Redistribution Mechanisms in SnSe2Surfaces Exposed to Oxidative and Humid Environments and Their Related Influence on Chemical Sensing | D'olimpio, G.; Genuzio, F.; Menteş, T. O.; Paolucci, V.; Kuo, C. -N.; Al Taleb, A.; Lue, C. S.; Torelli, P.; Fariás, D.; Locatelli, A.; Boukhvalov, D. W.; Cantalini, C.; Politano, A. |
| 2016 | Charge transfer and weak bonding between molecular oxygen and graphene zigzag edges at low temperatures | Boukhvalov, D. W.; Osipov, V. Y.; Shames, A. I.; Takai, K.; Hayashi, T.; Enoki, T. |
| 2023 | Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis | Safronov, N. E.; Kostova, I. P.; Palafox, M. A.; Belskaya, N. P. |
| 2019 | Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination | Rakhmatullin, A.; Allix, M.; Polovov, I. B.; Maltsev, D.; Chukin, A. V.; Bakirov, R.; Bessada, C. |
| 2023 | Comparative analysis of the electronic energy structure of nanocrystalline polymorphs of Y2O3 thin Layers: Theory and experiments | Boukhvalov, D. W.; Zatsepin, D. A.; Kuznetsova, Y. A.; Gavrilov, N. V.; Zatsepin, A. F. |
| 2008 | Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials | Korotin, Dm.; Kozhevnikov, A. V.; Skornyakov, S. L.; Leonov, I.; Binggeli, N.; Anisimov, V. I.; Trimarchi, G. |
| 2019 | Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS | Skornyakov, S. L.; Leonov, I. |
| 2018 | Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure | Skornyakov, S. L.; Anisimov, V. I.; Vollhardt, D.; Leonov, I. |
| 2022 | Correlation Strength, Orbital-Selective Incoherence, and Local Moments Formation in the Magnetic MAX-Phase Mn2GaC | Jönsson, H. J. M.; Ekholm, M.; Leonov, I.; Dahlqvist, M.; Rosen, J.; Abrikosov, I. A. |
| 2022 | Coulomb correlations and magnetic properties of L10 FeCo: A DFT+DMFT study | Belozerov, A. S.; Katanin, A. A.; Anisimov, V. I. |
| 2017 | Defect levels and hyperfine constants of hydrogen in beryllium oxide from hybrid-functional calculations and muonium spectroscopy | Marinopoulos, A. G.; Vilão, R. C.; Vieira, R. B. L.; Alberto, H. V.; Gil, J. M.; Yakushev, M. V.; Scheuermann, R.; Goko, T. |
| 2017 | Design Strategy for Ag(I)-Based Thermally Activated Delayed Fluorescence Reaching an Efficiency Breakthrough | Shafikov, M. Z.; Suleymanova, A. F.; Czerwieniec, R.; Yersin, H. |
| 2023 | DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal | Garkusha, N. A.; Anikeeva, O. P.; Bayıl, I.; Taskin-Tok, T.; Safin, D. A. |
| 2019 | Dimerization and low-dimensional magnetism in nanocrystalline TiO2 semiconductors doped by Fe and Co | Yermakov, A.; Boukhvalov, D.; Uimin, M.; Mesilov, V.; Minin, A.; Galakhov, V.; Korolyov, A.; Volegov, A.; Rosenfeld, E.; Gubkin, A.; Molochnikov, L. |
