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Issue DateTitleAuthor(s)
2013Ab initio исследования кристаллической структуры и колебательных свойств германатов с кольцевым анионом [Ge4O12]8–Петров, В. П.; Petrov, V. P.
2019Chiral peculiar properties of self-organization of diphenylalanine peptide nanotubes: Modeling of structure and propertiesBystrov, V. S.; Zelenovskiy, P. S.; Nuraeva, A. S.; Kopyl, S.; Zhulyabina, O. A.; Tverdislov, V. A.
2022Computational Analysis of MolnupiravirSharov, A. V.; Burkhanova, T. M.; Tok, T. T.; Babashkina, M. G.; Safin, D. A.
2012Design of ICT-PET fluorescent probes for zinc(II) based on 5-aryl-2,2 '-bipyridinesKopchuk, Dmitry S.; Prokhorov, Anton M.; Slepukhin, Pavel A.; Kozhevnikov, Dmitry N.
2020DFT-моделирование стереоселетивного ацилирования рацемического 2-метилпиперидина сукцинимидил-(R)-2-феноксипропионатомВакаров, С. А.; Королёва, М. А.; Левит, Г. Л.; Краснов, В. П.
2020Efficient synthesis of imino-1,3-thiazinan-4-one promoted by acetonitrile electrogenerated base and computational stadies with CB1 and 11 βHSD1 moleculesSbei, N.; Titov, A. A.; Voskressensky, L. G.
2018Electronic structure, charge transfer, and intrinsic luminescence of gadolinium oxide nanoparticles: Experiment and theoryZatsepin, D. A.; Boukhvalov, D. W.; Zatsepin, A. F.; Kuznetsova, Y. A.; Mashkovtsev, M. A.; Rychkov, V. N.; Shur, V. Y.; Esin, A. A.; Kurmaev, E. Z.; Шур, В. Я.
2021A family of ethyl n-salicylideneglycinate dyes stabilized by intramolecular hydrogen bonding: Photophysical properties and computational studyAlkhimova, L. E.; Babashkina, M. G.; Safin, D. A.
2022Favipiravir: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational StudyBabashkina, M. G.; Frontera, A.; Kertman, A. V.; Saygideger, Y.; Murugavel, S.; Safin, D. A.
2020In silico, in vitro antioxidant and density functional theory based structure activity relationship studies of plant polyphenolics as prominent natural antioxidantsRammohan, A.; Bhaskar, B. V.; Camilo, A.; Jr.; Gunasekar, D.; Gu, W.; Zyryanov, G. V.; Зырянов, Г. В.
2020Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water moleculesBystrov, V. S.; Coutinho, J.; Zelenovskiy, P. S.; Nuraeva, A. S.; Kopyl, S.; Filippov, S. V.; Zhulyabina, O. A.; Tverdislov, V. A.
2017The MRO-accompanied modes of Re-implantation into SiO2-host matrix: XPS and DFT based scenariosZatsepin, A. F.; Zatsepin, D. A.; Boukhvalov, D. W.; Gavrilov, N. V.; Shur, V. Y.; Esin, A. A.; Шур, В. Я.
2021A new coordination polymer constructed from Pb(NO3)2 and a benzylideneisonicotinohydrazide derivative: Coordination-induced generation of a π-hole towards a tetrel-bonding stabilized structureMahmoudi, G.; Masoudiasl, A.; Afkhami, F. A.; White, J. M.; Zangrando, E.; Gurbanov, A. V.; Frontera, A.; Safin, D. A.
2019Phonon spectrum of Nd2Zr2O7 crystal: Ab initio calculationChernyshev, V. A.
2016Pleomorphic structural imperfections caused by pulsed Bi-implantation in the bulk and thin-film morphologies of TiO 2Zatsepin, D. A.; Boukhvalov, D. W.; Kurmaev, E. Z.; Gavrilov, N. V.; Kim, S. S.; Zhidkov, I. S.
2022Quantum Chemical Study of Heterocyclic Organic Compounds on the Corrosion InhibitionDyari Mustafa Mamand; Awat Hamad Awla; Twana Mohammed Kak Anwer; Hiwa Mohammad Qadr
2021Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivativeMahmoudi, G.; Zangrando, E.; Miroslaw, B.; Gurbanov, A. V.; Babashkina, M. G.; Frontera, A.; Safin, D. A.
2018Stability of boron-doped graphene/copper interface: DFT, XPS and OSEE studiesBoukhvalov, D. W.; Zhidkov, I. S.; Kukharenko, A. I.; Slesarev, A. I.; Zatsepin, A. F.; Cholakh, S. O.; Kurmaev, E. Z.
2020Structures and properties of the self-assembling diphenylalanine peptide nanotubes containing water molecules: Modeling and data analysisBystrov, V.; Coutinho, J.; Zelenovskiy, P.; Nuraeva, A.; Kopyl, S.; Zhulyabina, O.; Tverdislov, V.
2019Study of the NaF-ScF3 system as a molten bath for production of Sc alloys: A combination of NMR and molecular dynamics simulationsRakhmatullin, A.; Machado, K.; Zanghi, D.; Polovov, I. B.; Bakirov, R.; Maksimtsev, K. V.; Bessada, C.