Results 31 to 40 of about 993,710 (249)
Topological indices for random spider trees
Main Group Metal Chemistry, 2023 In this study, we characterize the structure and some topological indices of a class of random spider trees (RSTs) such as degree-based Gini index, degree-based Hoover index, generalized Zagreb index, and other indices associated with these.
Sigarreta Saylé +2 more
doaj +1 more source
Identifying (BN)2-pyrene as a new class of singlet fission chromophores: significance of azaborine substitution [PDF]
, 2018 Singlet fission converts one photoexcited singlet state to two triplet excited states and raises photoelectric conversion efficiency in photovoltaic devices.
Mellerup, Soren +5 more
core +1 more source
Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data [PDF]
, 2010 Gas phase calculations at 1 atmosphere pressure between 300 and 1500 K at 200 K intervals were conducted using the Gaussian-4 (G4) composite method level of theory on a representative set of reactions having broad relevance in hydrocarbon combustion ...
Kaya Forest, Sierra Rayne, Sierra Rayne
core +3 more sources
, 2000 I discuss examples of what Dr. Irving Langmuir, a Nobel prize winner in Chemistry, called "the science of things that aren't so." Some of his examples are reviewed and others from High Energy Physics are added. It is hoped that discussing these incidents
Stone, Sheldon
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Heliyon, 2019 Two biologically important molecules specioside (SS) and verminoside (VS) have been isolated from the ethanolic extract of stem bark of Kigelia pinnata.
Monika Saini +5 more
doaj +1 more source
Influence of surface chemistry on the electronic properties of graphene related carbon materials
, 2010 A theoretical study on the influence of organic functional groups on the electronic properties of graphene related carbon materials was carried out. Here we report, using density functional theory and tight-binding approach, that the best candidates for ...
Akira Miyamoto +35 more
core +1 more source
Journal of Taibah University for Science, 2019 The mechanism formation of adenine is determinate in the gas phase, by using density functional theory (DFT) method at the B3LYP hybrid together with 6-311g(d,p) basis set level. Thus, we have investigated the structures and mechanisms pathway as well as
Abdelilah Benallou
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Influence of atomic bonds on the properties of the laxative drug sodium picosulphate
Heliyon, 2016 In this work, the influence of the different S═O, S−O, N⋯H, O⋯H, Na⋯O bonds present in the structures of the powerful laxative drug, sodium picosulphate in gas and aqueous solution phases were studied combining the density functional theory (DFT ...
Davide Romani +2 more
doaj +1 more source