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| Issue | Title | |
| Vol 7, No 1 (2016): Special Issue: Proceedings of the 12th Biennial International Conference “Advanced Carbon Nanostructures” (ACNS’2015) | Quantum-chemical study of carbon nanotubes interaction with contaminants of petroleum, oil and lubricants | Abstract PDF (Eng) similar documents |
| I. Arkharova, I. Zaporotskova | ||
| Vol 5, No 4 (2014) | Chlorgraphynes: formation path, structure and electronic properties | Abstract PDF (Eng) similar documents |
| A. L. Ivanovskii, A. N. Enyashin | ||
| "... ) with variable Cl/C stoichiometry may be expected. Here, employing DFT band structure calculations, a series ..." | ||
| Vol 10, No 4 (2019) | Thermodynamics of H–T phase transition in MoS2 single layer | Abstract PDF (Eng) similar documents |
| I. S. Popov, A. N. Enyashin | ||
| "... widely, depending upon polymorphic composition. Here, using the density-functional theory calculations ..." | ||
| Vol 6, No 4 (2015) | Structural hierarchy of NH4V3O7 particles prepared under hydrothermal conditions | Abstract PDF (Eng) similar documents |
| G. S. Zakharova, Y. Liu, I. S. Popov, A. N. Enyashin | ||
| "... calculations were carried out to refine the structure at an atomistic level and to predict electronic ..." | ||
| Vol 11, No 4 (2020) | Supercritical fluid synthesis and possible properties of “cubic graphite” | Abstract PDF (Eng) similar documents |
| A. V. Pokropivny, A. N. Enyashin, A. S. Smolyar, V. A. Kuts, V. G. Gurin, S. A. Antipov, P. M. Silenko, Yu. M. Solonin | ||
| "... -functional theory calculations, the observed carbon phase is proved to be cubic with a lattice parameter ..." | ||
| Vol 3, No 6 (2012) | Adiabatic and vertical ionization potentials of single-walled carbon nanotubes | Abstract similar documents |
| I. K. Petrushenko, N. A. Ivanov | ||
| "... (SWNT) were calculated by the DFT method. The changes of ionization potentials of structures ..." | ||
| Vol 16, No 4 (2025) | Half-metallic dichalcogenide doped with a transition metal for selective gas adsorption | Abstract PDF (Eng) similar documents |
| A. I. Ayesh | ||
| "... to their impact on the greenhouse effect as well as climate change. Density functional theory (DFT) and first ..." | ||
| Vol 12, No 2 (2021) | A quantum chemical study on the magnetic nanocarrier-tirapazamine drug delivery system | Abstract PDF (Eng) similar documents |
| S. Avarand, A. Morsali, M. M. Heravi, S. А. Beyramabadi | ||
| "... nanoparticle Fe6(OH)18(H2O)6 (MNP) have been examined by using density functional theory (DFT). Important ..." | ||
| Vol 14, No 4 (2023) | Transport properties of GaAs Co-doped H-passivated low-buckled and high-buckled zigzag silicene nanoribbon two probe devices | Abstract PDF (Eng) similar documents |
| A. N. Naqash, K. A. Shah, J. A. Sheikh, B. Kumbhani, S.M.A. Andrabi | ||
| Vol 14, No 4 (2023) | Transport properties of GaAs Co-doped H-passivated low-buckled and high-buckled zigzag silicene nanoribbon two probe devices | Abstract PDF (Eng) similar documents |
| A. N. Naqash, K. A. Shah, J. A. Sheikh, B. Kumbhani, S.M.A. Andrabi | ||
| Vol 15, No 3 (2024) | Investigating the sensing performance of silicene nanoribbon towards methanol and ethanol molecules: A computational study | Abstract PDF (Eng) similar documents |
| Sh. Showket, Kh. A. Shah, Gh. N. Dar, M. A. Andrabi | ||
| Vol 12, No 5 (2021) | Structural and energetic analysis of cyclic peptide-gold nano-drug delivery system: a DFT study | Abstract PDF (Eng) similar documents |
| B. Khoshbayan, A. Morsali, M. R. Bozorgmehr, S. A. Beyramabad | ||
| "... of FU in CPGN/FU1-7 structures increases. AIM calculations for all structures also show ..." | ||
| Vol 16, No 3 (2025) | Boron doped small fullerenes C20, C24, C28 as a basis for the formation of heterostructures | Abstract PDF (Eng) similar documents |
| A. R. El Zanin, S. V. Boroznin, I. V. Zaporotskova | ||
| "... C20, C24, C28 were investigated using density functional theory (DFT) methods. Average bonds lengths ..." | ||
| Vol 5, No 1 (2014) | Sensor properties of carboxyl-modifies carbon nanotubes | Abstract PDF (Eng) similar documents |
| N. P. Polikarpova, I. V. Zaporotskova, D. E. Vilkeeva, D. I. Polikarpov | ||
| "... binding to the open border of the semi-infinite carbon nanotube is investigated. Calculations ..." | ||
| Vol 5, No 4 (2014) | Ab-initio study of Re and Ru effect on stability of TCP nanoparticles in Ni-based superalloys | Abstract PDF (Eng) similar documents |
| N. I. Medvedeva, A. L. Ivanovskii | ||
| Vol 16, No 2 (2025) | Elastic and thermal properties of some ternary β-Ti based alloys | Abstract PDF (Eng) similar documents |
| S. O. Kasparyan, A. E. Ordabaev, A. V. Bakulin, S. E. Kulkova | ||
| Vol 5, No 4 (2014) | Electronic structure and stabilization of C60 fullerene encapsulating actinide atom | Abstract PDF (Eng) similar documents |
| M. V. Ryzhkov, A. L. Ivanovskii, B. Delley | ||
| "... the DFT based Dmol3 method. In order to perform calculations for these complexes’ electronic structures ..." | ||
| Vol 16, No 4 (2025) | Effect of Si and Ti5Si3 on the adhesion at the α-Al2O3/γ-TiAl interface and oxygen diffusion in the alloy | Abstract PDF (Eng) similar documents |
| A. V. Bakulin, L. S. Chumakova, S. E. Kulkova | ||
| Vol 14, No 6 (2023) | Surface topology, electrophysical properties and formation mechanism of tin(ii) sulfide thin films | Abstract PDF (Eng) similar documents |
| N. S. Kozhevnikova, L. N. Maskaeva, A. N. Enyashin, A. P. Tyutyunnik, O. A. Lipina, I. O. Selyanin, V. F. Markov | ||
| Vol 11, No 6 (2020) | Dependence of the electronic and crystal structure of a functionalized graphene on the concentration of chemically adsorbed fluorine | Abstract PDF (Eng) similar documents |
| M. E. Belenkov, V. M. Chernov | ||
| "... on the fluorine concentration. Ab initio calculations were performed using the density functional theory method ..." | ||
| Vol 5, No 4 (2014) | Boron-doped anatase: electronic band structure, boron atom locations and magnetic state | Abstract PDF (Eng) similar documents |
| V. P. Zhukov | ||
| "... The first-principle spin-resolved GGA and GGA+U calculations for the electronic band structure ..." | ||
| Vol 5, No 5 (2014) | Nanoscale reduced-graphene-oxide origin of shungite in light of neutron scattering | Abstract PDF (Eng) similar documents |
| E. F. Sheka, N. N. Rozhkova, K. Hołderna-Natkaniec, I. Natkaniec | ||
| "... calculations that allowed suggesting a clear vision of the shungite structure at its first fractal levels. ..." | ||
| Vol 15, No 3 (2024) | The role of pH of the reaction medium in the formation of nanocrystalline phases in the Bi2O3-P2O5-H2O system | Abstract PDF (Eng) similar documents |
| D. P. Elovikov, A. A. Osminina | ||
| "... the method of thermodynamic calculation, the dependences of the equilibrium molar solubility ..." | ||
| 1 - 23 of 23 Items | ||
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