Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04782-5
Abstract: Benzoquinone has the ability to serve as an electron acceptor, and tetrathiafulvalene has the ability to serve as an electron donor. Based on the facts above, this work creatively cycles the benzoquinone unit and the… read more here.
Keywords: macrocyclic molecules; supramolecular properties; prediction photoelectric; theoretical prediction ... See more keywords
Experimental Determination and Theoretical Prediction of Limiting Strains for ASS 316L at Hot Forming Conditions
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Engineering and Performance"
DOI: 10.1007/s11665-020-04968-7
Abstract: In the present work, the austenitic stainless steel 316L is used for determining the forming limit diagrams (FLDs) at hot forming conditions. Firstly, the theoretical prediction of flow stress was done using Johnson-Cook and modified… read more here.
Keywords: limiting strains; forming conditions; hot forming; theoretical prediction ... See more keywords
Theoretical prediction of the physical characteristic of Na3MO4 (M=Np and Pu): The first-principles calculations
Sign Up to like & getrecommendations! Published in 2020 at "Ceramics International"
DOI: 10.1016/j.ceramint.2020.07.003
Abstract: Abstract Recently, the orthorhombic structures of Na3MO4 (M=Np and Pu) have been successfully synthesized by Smith et al. In this paper, the physical characteristics namely lattice parameters, elastic constants Cij, polycrystalline moduli, anisotropic properties, Vicker's… read more here.
Keywords: prediction physical; physical characteristic; characteristic na3mo4; theoretical prediction ... See more keywords
Theoretical prediction of some novel nanotubes composed of macrocyclic structures: A DFT study
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2016.11.016
Abstract: Abstract Our interests in this paper are the elucidation of structural and electronic properties of some π-conjugated macrocycles composed of borazine and alumazene rings as well as the investigation of their potential utility for the… read more here.
Keywords: prediction novel; nanotubes composed; macrocyclic structures; composed macrocyclic ... See more keywords
Theoretical prediction of the host of Helium: (HSiO3/2)n (n = 4, 6, 8) POSS material
Sign Up to like & getrecommendations! Published in 2021 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2020.101972
Abstract: Abstract Polyhedral oligomeric silsesquioxanes (POSS, i.e. (RSiO3/2)n) material is a polyhedral structure with hollow cage shape, which is able to hold other atoms including noble gas atoms. Here, we predict the Hem@(HSiO3/2)n clathrate compounds, (n = 4,… read more here.
Keywords: helium hsio3; host helium; theoretical prediction; prediction host ... See more keywords
Theoretical prediction of half metallic ferromagnetic full-Heusler alloys Cs 2 CrGe
Sign Up to like & getrecommendations! Published in 2017 at "Solid State Communications"
DOI: 10.1016/j.ssc.2017.05.013
Abstract: Abstract The structural, electronic and elastic properties of full-Heusler alloys Cs 2 CrGe are examined in this study using FP-LAPW method based on density functional theory. Results of our calculations predict that the Hg 2… read more here.
Keywords: half metallic; alloys crge; heusler alloys; theoretical prediction ... See more keywords
Introducing N-Heterocyclic Borylenes: Theoretical Prediction of Stable, Neutral, Monomeric Boron(I) Carbenoids.
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b00731
Abstract: Quantum-chemical calculations predict that synthetically accessible cyclic four-membered, four-π-electron ylides could be used as building blocks for the realization of hitherto unknown N-heterocyclic boron(I) carbenoids. The boron(I) carbenoids proposed in this work possess the largest… read more here.
Keywords: boron carbenoids; heterocyclic borylenes; introducing heterocyclic; theoretical prediction ... See more keywords
Ni(I)-Hydride Catalyst for Hydrosilylation of Carbon Dioxide and Dihydrogen Generation: Theoretical Prediction and Exploration of Full Catalytic Cycle
Sign Up to like & getrecommendations! Published in 2018 at "Organometallics"
DOI: 10.1021/acs.organomet.8b00011
Abstract: We wish to report here the first theoretical prediction that a unique nickel(I) hydride complex NiIH(bpy) (bpy = 2,2′-bipyridine) 1 is a good catalyst for hydrosilylation of CO2 with hydrosilane (HSiR3) and dihydrogen (H2) generation… read more here.
Keywords: full catalytic; catalyst hydrosilylation; dihydrogen generation; theoretical prediction ... See more keywords
Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc02017c
Abstract: Versatile graphene-like two-dimensional materials with s-, p- and d-block elements have aroused significant interest because of their extensive applications while there is a lack of such materials with f-block elements. Herein we report a unique… read more here.
Keywords: graphene; graphene like; orbital antiferromagnetism; prediction graphene ... See more keywords
Theoretical Prediction of Thermal Polarization.
Sign Up to like & getrecommendations! Published in 2018 at "Physical review letters"
DOI: 10.1103/physrevlett.120.226001
Abstract: We present a mean-field theory to explain the thermo-orientation effect in an off-center Stockmayer fluid. This effect is the underlying cause of thermally induced polarization and thermally induced monopoles, which have recently been predicted theoretically.… read more here.
Keywords: thermal polarization; theoretical prediction; polarization; prediction thermal ... See more keywords
Theoretical prediction and experimental measurement of isothermal extrudate swell of monodisperse and bidisperse polystyrenes
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Rheology"
DOI: 10.1122/1.4995603
Abstract: This paper describes the theoretical prediction, finite element simulation, and experimental studies of extrudate swell in monodisperse and bidisperse polystyrenes. We present a molecular approach to understanding extrudate swell using the tube-model-based Rolie-Poly constitutive equation… read more here.
Keywords: extrudate swell; monodisperse bidisperse; extrudate; theoretical prediction ... See more keywords