Results 11 to 20 of about 13,033 (225)
On the Bona Fide Sampling of Reaction Candidates in Red Moon Method by Replica-Exchange Molecular Dynamics Method: REMD-RM Method and Its Efficacy in Polymerization and Cross-Linking Reactions of Polypropylene. [PDF]
J Comput ChemSchematic representation of the REMD‐RM method, which integrates the Red Moon (RM) method and the replica‐exchange molecular dynamics (REMD) method. By enhancing molecular reconfiguration and diffusion in the reactant system, the REMD‐RM method can efficiently explore a wide phase space and effectively accelerate the search for reaction candidates ...
Matsumoto K +4 more
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Molecules, 2019 Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polarizations for different polar crystal structures, and ...
Haiwu Zhang, B.Yu. Yavorsky, R.E. Cohen
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Chemical Properties of Metallocene-Filled Carbon Nanotubes to Tailor Toxicity in Plants
Biology and Life Sciences Forum, 2023 Metallocenes are toxic chemicals that are used for the growth of carbon nanotubes (CNTs). The study of the toxicity of metallocenes on plants is very important. It governs the issues of genetics.
Marianna V. Kharlamova
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Use of foliar fertilizers on soybeans in the Republic of Tatarstan
BIO Web of Conferences, 2020 In 2018, studies were conducted to assess the impact of foliar feeding with complex fertilizers on the yield and grain quality of two soybean varieties.
Kolesar Valeria +3 more
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Copolymerization of ethylene with norbornene by using metallocene/TIBA/B(C6F5)3 system [PDF]
Polyolefins Journal, 2023 Cyclic olefin copolymer is a type of high-performance polyolefin material, which is prepared by using a single-site catalyst in solution polymerization. The common activator of this system is alkyl aluminoxane or organic boron/aluminum system.
Wei Wang +7 more
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Molecules, 2023 In the present paper, the photophysical properties of metallocene-4-amino-1,8-naphthalimide-piperazine molecules (1-M2+), as well as their oxidized and protonated derivatives (1−M3+, 1-M2+-H+, and 1-M3+-H+), where M = Fe, Co, and Ni, were studied via DFT
Christina Eleftheria Tzeliou +1 more
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Active site nature of magnesium dichloride-supported titanocene catalysts in olefin polymerization [PDF]
Polyolefins Journal, 2015 Heterogeneous Ziegler-Natta and homogeneous metallocene catalysts exhibit greatly different active sitenature in olefin polymerization. In our previous study, it was reported that MgCl2-supported titanocenecatalysts can generate both Ziegler-Natta-type ...
Toshiaki Taniike +2 more
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Nanomaterials, 2020 The paper reports the synthesis of carbon nanotubes from ethanol over group VIII (Fe, Co, Ni) catalysts derived from corresponding metallocenes. Several unexpected cooperative effects are reported, which are never observed in the case of individual ...
Aida R. Karaeva +4 more
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Synthesis of Metallocene Catalyst for Terpolymerization of Ethylene, Propylene and Diene [PDF]
علوم و تکنولوژی پلیمر, 2014 The bis(indenyl) zirconium dichloride catalyst was synthesized by a modified method at room temperature. Terpolymerization of ethylene, propylene and diene monomers were carried out using this metallocene catalyst under different conditions of different ...
S.M.M. Mortazavi +4 more
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Metallocene Polyethylene Wax Synthesis [PDF]
Macromolecules, 2020 Solid polymethylaluminoxane (sMAO) supported ansa-bridged permethylindenyl zirconocenes Me2SB(CpR,I*)ZrX2 ({(η5-C9Me6)Me2Si(η5-C5H3R)}ZrX2; R = H, Me, and nBu; X = Cl, Br, Me, and CH2Ph) have been ...
Lamb, JV +4 more
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