Results 61 to 70 of about 1,676,625 (151)
Medžiagotyra, 2019 In the present research, the structural, the relative stable, and the electronic properties of AlnLin (n = 2 – 12) clusters were investigated by density functional theory (DFT).
Lei SHI +7 more
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Scientific ReportsA comparative study of geometry, relative stabilities, optoelectronic and thermochemical properties of [CuX-Ag-Au] λ and [CuX+2] λ (λ = 0, ± 1; X = 1 − 13) nanoalloy clusters is performed by using density functional theory (DFT) technique.
Shayeri Das +2 more
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Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study
International Journal of Photoenergy, 2015 The formation of a covalent bond between two stacked cytosines, one of which is excited by an ultrafast laser pulse, was studied by semiclassical dynamics simulations. The results show that a bonded excimer is created, which sharply lowers the energy gap
Weifeng Wu +4 more
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Highly Systematic and Efficient HOMO-LUMO Energy Gap Control of Thiophene-Pyrazine-Acenes
, 2013 We report a series of unique and simple donor-acceptor-donor molecular systems that provide compelling insights into the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap. In this system, thiophene and pyrazine-
Brownell, Lacie V. +4 more
core +1 more source
Highly Systematic and Efficient HOMO–LUMO Energy Gap Control of Thiophene-Pyrazine-Acenes
, 2016 We report a series of unique and simple donor–acceptor–donor molecular systems that provide compelling insights into the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap. In this system, thiophene and pyrazine-
Lacie V. Brownell (1745767) +4 more
core +1 more source
, 2006 Lavallo V, Canac Y, Donnadieu B, Schoeller W, Bertrand G. CO fixation to stable acyclic and cyclic alkyl amino carbenes: Stable amino ketenes with a small HOMO-LUMO gap. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION.
Lavallo, Vincent +4 more
core +1 more source
Estimation of the HOMO-LUMO Separation [PDF]
, 1980 Bounds and approximate topological formulas are derived for the -HOMO-LUMO separation of alternant and non-alternant conjugated hydrocarbons and heteroconjugated ...
Gutman, I., Graovac, A.
core +1 more source
Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2017 The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic ...
Elahe Rajaeian, Avat (Arman) Taherpour
doaj
Highly efficient electrochemiluminescence of quinoline and isoquinoline in aqueous solution
Electrochemistry Communications, 2019 This paper reports for the first time the strong cathodic electrochemiluminescence (ECL) behavior of quinoline, isoquinoline and their derivatives in aqueous solution with K2S2O8 as coreactant. The effects of K2S2O8 concentration, pH and scan rate on the
Xiangxiang Qin +3 more
doaj +1 more source
Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap. [PDF]
J Phys Chem C Nanomater Interfaces, 2022 Zhang T +13 more
europepmc +1 more source