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Adsorption of Helium Atoms on Two-Dimensional Substrates
Burganova R., Lysogorskiy Y., Nedopekin O., Tayurskii D.
of helium atoms on graphene and silicene substrates by means of density functional theory with Born
Dimethyl selenide complexes with compounds of Group IIIA elements: Electron density redistribution and interaction energy partitioning
Madzhidov T., Chmutova G.
) compounds of Group IIIA elements were calculated by the PBE1PBE/SapporoTZ method. A complex approach
XPS study of the electronic structure of heterometallic complexes Fe 2MO(Piv)6(HPiv)3 (M = Ni, Co)
Ivanova T.M., Shcherbakov I.N., Linko R.V., Kiskin M.A., Evstifeev I.S., Sidorov A.A., Novotortsev V.M., Eremenko I.L.
-chemical calculations have been performed at the density functional theory (DFT) level. In combination with XPS
Cluster [Co3(CO)3(µ2-CO)3(µ3-C8H8)]– as a Ligand: Experimental and Theoretical Study
Vinogradov M.M., Perekalin D.S., Gutsul E.I., Novikov V.V., Smol'yakov A.F., Wadepohl H., Kudinov A.R., Loginov D.A.
calculations by the inefficient overlap between the cluster and fragment orbitals. The structures of 3b and 5
Black hybrid iodobismuthate containing linear anionic chains
Kotov V.Y., Ilyukhin A.B., Korlyukov A.A., Smol'Yakov A.F., Kozyukhin S.A.
and 2. DFT calculations and optical studies confirmed that compounds 1-3 are semiconductors with band
Two different faces of the triangular cluster Rh3Cp3(μ2-CO)3 towards metalloelectrophiles: Structural and theoretical study
Loginov D.A., Nelyubina Y.V., Chusova O.
is accompanied by elongation of the Rh–Rh bonds within the rhodium triangle by 0.1 Å. DFT calculations (at the BP
Magnetic properties of AII BIV CV2 chalcopyrite semiconductors doped with 3d-elements
Borisenko, V. E., Krivosheeva, A. V., Shaposhnikov, V. L., Lazzari, J. L., Борисенко, В. Е., Кривошеева, А. В., Шапошников, В. Л.
The ab initio calculations of electronic and magnetic properties of chalcopyrites doped with 3d
Novel polymorph of favipiravir—An antiviral medication
Goloveshkin A.S.
on periodic density functional theory calculations, the novel tetragonal polymorph with two interpenetrated H
Mesoporous SBA-15/PIDA as a Dendrimer Zwitterionic Amino Acid-Type Organocatalyst for Three-Component Indazolophtalazine Synthesis
Doustkhah E., Baghban A., Assadi M.H.N., Luque R., Rostamnia S.
and recoverable features in consecutive reaction runs. According to ab initio calculations, the recoverability
Non-Covalent Interactions in Enantioselective Organocatalysis: Theoretical and Mechanistic Studies of Reactions Mediated by Dual H-Bond Donors, Bifunctional Squaramides, Thioureas and Related Catalysts
Phillips A.MF., Prechtl M.HG., Pombeiro A.JL.
density functional theory calculations

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