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Showing results 1 to 20 of 125  next >
Issue DateTitleAuthor(s)
20224-(Aryl)-Benzo[4,5]imidazo[1,2-a]pyrimidine-3-Carbonitrile-Based Fluorophores: Povarov Reaction-Based Synthesis, Photophysical Studies, and DFT CalculationsFedotov, 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.
2023Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation DopingGalashev, A. Y.; Vorob’ev, A. S.
2017Atomic and electronic structure of a copper/graphene interface as prepared and 1.5 years afterBoukhvalov, 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.
2018Atomic and electronic structure of graphene oxide/Cu interfaceBoukhvalov, 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.
2015The characterization of Co-nanoparticles supported on grapheneBazylewski, P.; Boukhvalov, D. W.; Kukharenko, A. I.; Kurmaev, E. Z.; Hunt, A.; Moewes, A.; Lee, Y. H.; Cholakh, S. O.; Chang, G. S.
2015Characterization of TiAlSiON coatings deposited by plasma enhanced magnetron sputtering: XRD, XPS, and DFT studiesKamenetskih, 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.
2020Charge Redistribution Mechanisms in SnSe2Surfaces Exposed to Oxidative and Humid Environments and Their Related Influence on Chemical SensingD'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.
2016Charge transfer and weak bonding between molecular oxygen and graphene zigzag edges at low temperaturesBoukhvalov, D. W.; Osipov, V. Y.; Shames, A. I.; Takai, K.; Hayashi, T.; Enoki, T.
2023Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures AnalysisSafronov, N. E.; Kostova, I. P.; Palafox, M. A.; Belskaya, N. P.
2019Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determinationRakhmatullin, A.; Allix, M.; Polovov, I. B.; Maltsev, D.; Chukin, A. V.; Bakirov, R.; Bessada, C.
2023Comparative analysis of the electronic energy structure of nanocrystalline polymorphs of Y2O3 thin Layers: Theory and experimentsBoukhvalov, D. W.; Zatsepin, D. A.; Kuznetsova, Y. A.; Gavrilov, N. V.; Zatsepin, A. F.
2008Construction and Solution of a Wannier-Functions Based Hamiltonian in the Pseudopotential Plane-Wave Framework for Strongly Correlated MaterialsKorotin, Dm.; Kozhevnikov, A. V.; Skornyakov, S. L.; Leonov, I.; Binggeli, N.; Anisimov, V. I.; Trimarchi, G.
2008Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materialsKorotin, Dm.; Kozhevnikov, A. V.; Skornyakov, S. L.; Leonov, I.; Binggeli, N.; Anisimov, V. I.; Trimarchi, G.
2019Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeSSkornyakov, S. L.; Leonov, I.
2018Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressureSkornyakov, S. L.; Anisimov, V. I.; Vollhardt, D.; Leonov, I.
2022Correlation Strength, Orbital-Selective Incoherence, and Local Moments Formation in the Magnetic MAX-Phase Mn2GaCJönsson, H. J. M.; Ekholm, M.; Leonov, I.; Dahlqvist, M.; Rosen, J.; Abrikosov, I. A.
2022Coulomb correlations and magnetic properties of L10 FeCo: A DFT+DMFT studyBelozerov, A. S.; Katanin, A. A.; Anisimov, V. I.
2017Defect levels and hyperfine constants of hydrogen in beryllium oxide from hybrid-functional calculations and muonium spectroscopyMarinopoulos, A. G.; Vilão, R. C.; Vieira, R. B. L.; Alberto, H. V.; Gil, J. M.; Yakushev, M. V.; Scheuermann, R.; Goko, T.
2017Design Strategy for Ag(I)-Based Thermally Activated Delayed Fluorescence Reaching an Efficiency BreakthroughShafikov, M. Z.; Suleymanova, A. F.; Czerwieniec, R.; Yersin, H.
2023DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxalGarkusha, N. A.; Anikeeva, O. P.; Bayıl, I.; Taskin-Tok, T.; Safin, D. A.