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Отображение результатов 14 до 33 из 33 < назад 
Дата публикацииНазваниеАвторы
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.
2023N'-isonicotinoylpicolinohydrazonamide: Synthesis, crystal structure, DFT and ADMET studies, and in silico inhibition properties toward a series of COVID-19 proteinsGarcia-Santos, I.; Castiñeiras, A.; Eftekhari, Sis, B.; Mahmoudi, G.; Safin, D. A.
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.
2023A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteinsOmar, R. A.; Koparir, P.; Sarac, K.; Koparir, M.; Safin, D. A.
2019Phonon spectrum of Nd2Zr2O7 crystal: Ab initio calculationChernyshev, V. A.
2023The Photochemical Stability of PbI2 and PbBr2: Optical and XPS and DFT StudiesZhidkov, I. S.; Akbulatov, A. F.; Poteryaev, A. I.; Kukharenko, A. I.; Rasmetyeva, A. V.; Frolova, L. A.; Troshin, P. A.; Kurmaev, E. Z.
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.
2023Pressure-Induced Reversible Local Structural Disorder in Superconducting AuAgTe4Zamyatin, D. A.; Pankrushina, E. A.; Streltsov, S. V.; Ponosov, Y. S.
июл-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.
2019Synthesis and characterization of quaternary La(Sr)S-TaS2 misfit-layered nanotubesSerra, M.; Anumol, E. A.; Stolovas, D.; Pinkas, I.; Joselevich, E.; Tenne, R.; Enyashin, A.; Deepak, F. L.
мар-2023Synthesis, computational study, solvatochromism and biological studies of thiazole-owing hydrazone derivativesYadav, C. K.; Nandeshwarappa, B. P.; Mussuvir Pasha, K. M.
2023Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles StudyParveen, A.; Abbas, Z.; Hussain, S.; Shaikh, S. F.; Aslam, M.; Jung, J.
2021Unveiling the Atomic and Electronic Structure of Stacked-Cup Carbon NanofibersBoukhvalov, D. W.; Zhidkov, I. S.; Kiryakov, A.; Menéndez, J. L.; Fernández-García, L.; Kukharenko, A. I.; Cholakh, S. O.; Zatsepin, A. F.; Kurmaev, E. Z.
2021Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic StructureUsseinov, A.; Koishybayeva, Z.; Platonenko, A.; Pankratov, V.; Suchikova, Y.; Akilbekov, A.; Zdorovets, M.; Purans, J.; Popov, A. I.
2021α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal Structures, Hirshfeld Surface Analysis, Computational Studies and in Silico Molecular Docking with the SARS-CoV-2 ProteinsAlkhimova, L. E.; Babashkina, M. G.; Safin, D. A.
Отображение результатов 14 до 33 из 33 < назад