A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12C12 nanostructure
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24796
Abstract: In this work, we designed a series of superalkali‐doped Si12C12 nanocage M3O@Si12C12 (M = Li, Na, K) with donor–acceptor framework. Density functional theory calculations demonstrated that the HOMO–LUMO gap of the complexes conspicuously narrowed with increase of… read more here.
Keywords: investigation doping; si12c12; superalkali triggering; theoretical investigation ... See more keywords
A theoretical investigation of the lead-free double perovskites halides Rb2 XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of computational chemistry"
DOI: 10.1002/jcc.27119
Abstract: In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy‐ordered double perovskites Rb2XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap (Eg) semiconductors with Eg… read more here.
Keywords: lead free; investigation lead; thermoelectric; double perovskites ... See more keywords
Theoretical investigation of the action mechanisms of N,N-di-alkylated diarylamine antioxidants
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2122-y
Abstract: In this work, a density functional theory-based method was used to study the antioxidant properties and some reaction mechanism involved in the free radical-scavenging reactions of eight N,N-dialkylaminated diarylamines. The analyzed properties are the bond… read more here.
Keywords: investigation action; electron transfer; theoretical investigation; transfer ... See more keywords
Theoretical investigation of the structures and properties of CL-20/DNB cocrystal and associated PBXs by molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3638-3
Abstract: In this work, a CL-20/DNB cocrystal explosive model was established and six different kinds of fluoropolymers, i.e., PVDF, PCTFE, F2311, F2312, F2313 and F2314 were added into the (1 0 0), (0 1 0), (0… read more here.
Keywords: pbxs; molecular dynamics; theoretical investigation; mechanical properties ... See more keywords
Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3871-9
Abstract: In light of the performance of the SD2 pigments in DSSC, in order to expand the absorption spectral scope, decrease the energy difference between the highest occupied and the lowest unoccupied molecular orbitals, with SD2… read more here.
Keywords: absorption; auxiliary electronic; dye molecules; theoretical investigation ... See more keywords
Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Science"
DOI: 10.1007/s10853-020-04526-5
Abstract: In the context of the development of materials, morphology control represents an important tool for tuning their properties, thus enabling their application on photocatalysis, energy conversion and other areas. In this work, DFT/B3LYP methodology was… read more here.
Keywords: morphological properties; investigation surface; surface; surface morphological ... See more keywords
Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5-dibromo-2, 7dinitro- fluorescein
Sign Up to like & getrecommendations! Published in 2020 at "Optical and Quantum Electronics"
DOI: 10.1007/s11082-020-02396-4
Abstract: In this article, we have investigated the structural analysis, thermodynamics, nonlinear properties and vibrational analysis of 4′,5′-dibromo-2′,7′-dinitro-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthan]-3-one. We used the restricted Hartree–Fock and density functional theory (PBE1PBE, MPW1PW91, B3PW91 and B3LYP) approach to calculate the… read more here.
Keywords: energy; investigation molecular; molecular structure; theoretical investigation ... See more keywords
Theoretical investigation of the gas-phase reaction of NiO+ with ethane
Sign Up to like & getrecommendations! Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1238-6
Abstract: To explore the mechanisms for Ni-based oxide-catalyzed oxidative dehydrogenation (ODH) reactions, we investigate the reactions of C2H6 with NiO+ using density functional calculations. Two possible reaction pathways are identified, which lead to the formation of… read more here.
Keywords: phase reaction; investigation gas; reaction nio; theoretical investigation ... See more keywords
Theoretical investigation of methanol oxidation on Pt and PtNi catalysts
Sign Up to like & getrecommendations! Published in 2019 at "Ionics"
DOI: 10.1007/s11581-019-03280-2
Abstract: DFT calculations were employed to study the catalytic oxidation pathways of methanol on Pt(111), Pt(200), Pt(220), and Pt(311) surface and PtNi surface by introducing Ni to four Pt crystal planes. The pathway CH 3 OH-CH… read more here.
Keywords: oxidation; methanol oxidation; ptni; theoretical investigation ... See more keywords
Biophysical and theoretical investigation of benzo[c]coumarin functionalized Schiff base with human serum albumin
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Papers"
DOI: 10.1007/s11696-020-01496-5
Abstract: The studies on molecular interactions of drug candidates with HSA have considerably contributed to the understanding of primary biological evaluation of potential drug. In this context, Schiff base, ( E )-2-((2-hydroxy-3-methoxybenzylidene)amino)-6 H -benzo[ c ]chromen-6-one… read more here.
Keywords: biophysical theoretical; theoretical investigation; base; investigation benzo ... See more keywords
Theoretical investigation of structural and magnetic properties of MnTiX (X = Si, Ge, Se, Te) half-Heusler alloys
Sign Up to like & getrecommendations! Published in 2020 at "Indian Journal of Physics"
DOI: 10.1007/s12648-020-01739-x
Abstract: The structural, electronic, and magnetic properties of half-Heusler alloys (HHAs) MnTiX ( X = Si, Ge, Se, Te) are studied using full potential linearized augmented plane wave (FP-LAPW) method as implemented in Wien2k code which is… read more here.
Keywords: heusler alloys; magnetic properties; half heusler; theoretical investigation ... See more keywords