Search Results - "Mebel, A. M."

Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic Ring by Kislov, V. V, Sadovnikov, A. I, Mebel, A. M

“…The formation mechanism of polycyclic aromatic hydrocarbons (PAH) with three fused aromatic rings starting from naphthalene has been studied using accurate ab…”
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Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical Microreactor by Zagidullin, M. V, Kaiser, R. I, Porfiriev, D. P, Zavershinskiy, I. P, Ahmed, M, Azyazov, V. N, Mebel, A. M

“…Computational fluid dynamics (CFD) simulations and isothermal approximation were applied for the interpretation of experimental measurements of the C10H7Br…”
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Scission of the Five-Membered Ring in 1‑H‑Inden-1-one C9H6O and Indenyl C9H7 in the Reactions with H and O Atoms by Ghildina, A. R, Porfiriev, D. P, Azyazov, V. N, Mebel, A. M

“…Quantum chemical G3­(MP2,CC)//B3LYP/6-311G­(d,p) calculations of the C9H7O potential energy surface were utilized to investigate the mechanism of the…”
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Theoretical Study of the Mechanism and Kinetics of the Oxidation of Cyclopenta[a]Naphthalenyl Radical C13H9 with Molecular Oxygen by Ghildina, A. R, Zavershinskiy, I. P, Mebel, A. M, Vinogradov, K. Yu, Bulanova, A. V, Zhu, Hong

“…Electronic structure/Rice–Ramsperger–Kassel–Marcus Master equation calculations were applied to unravel the oxidation mechanism and kinetics of the…”
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Can the C5H5 + C5H5 → C10H10 → C10H9 + H/C10H8 + H2 Reaction Produce Naphthalene? An Ab Initio/RRKM Study by Mebel, A. M, Kislov, V. V

“…Ab initio and density functional calculations using a variety of theoretical methods (CASSCF, B3LYP, CASPT2, CCSD(T), and G3(MP2,CC)) have been carried out to…”
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PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-Dihydronaphthalene by Kaiser, R. I, Parker, D. S. N, Zhang, F, Landera, A, Kislov, V. V, Mebel, A. M

“…The crossed beam reactions of the phenyl radical (C6H5, X2A1) with 1,3-butadiene (C4H6, X1Ag) and D6-1,3-butadiene (C4D6, X1Ag) as well as of the D5-phenyl…”
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Ab Initio G3-type/Statistical Theory Study of the Formation of Indene in Combustion Flames. I. Pathways Involving Benzene and Phenyl Radical by Kislov, V. V, Mebel, A. M

“…Ab initio G3(MP2,CC)//B3LYP calculations of the potential energy surface (PES) for the formation of indene involving hydrocarbon species abundant in…”
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O2(b1Σg +) Removal by H2, CO, N2O, CH4, and C2H4 in the 300–800 K Temperature Range by Zagidullin, M. V, Khvatov, N. A, Tolstov, G. I, Medvedkov, I. A, Mebel, A. M, Heaven, M. C, Azyazov, V. N

“…Rate constants for the removal of O2 b1Σg + by collisions with species relevant to combustion, H2, CO, N2O, CH4 and C2H4 have been measured in the temperature…”
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Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study by Kislov, V. V, Mebel, A. M, Aguilera-Iparraguirre, J, Green, W. H

“…Ab initio G3­(MP2,CC)//B3LYP/6-311G** calculations have been performed to investigate the potential energy surface (PES) and mechanism of the reaction of…”
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Hydrogen Abstraction Acetylene Addition and Diels−Alder Mechanisms of PAH Formation:  A Detailed Study Using First Principles Calculations by Kislov, V. V, Islamova, N. I, Kolker, A. M, Lin, S. H, Mebel, A. M

“…Extensive ab initio Gaussian-3-type calculations of potential energy surfaces (PES), which are expected to be accurate within 1−2 kcal/mol, combined with…”
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Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory by Yao, L, Mebel, A. M, Lin, S. H

“…The dissociation rate constants for hydrogen fluoride dimers are calculated using the YL method, proposed by Yao and Lin (Yao, L.; Mebel, A. M.; Lu, H. F.;…”
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Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene by Kislov, V. V, Mebel, A. M

“…Ab initio G3(MP2,CC)//B3LYP/6-311G** calculations have been performed to investigate the potential energy surface and mechanism of the reaction of phenyl…”
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Chemical Dynamics of Triacetylene Formation and Implications to the Synthesis of Polyynes in Titan's Atmosphere by Gu, X., Kim, Y. S., Kaiser, R. I., Mebel, A. M., Liang, M. C., Yung, Y. L., Klemperer, William

“…For the last four decades, the role of polyynes such as diacetylene (HCCCCH) and triacetylene (HCCCCCCH) in the chemical evolution of the atmosphere of…”
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Anharmonic Effect on Unimolecular Reactions with Application to the Photodissociation of Ethylene by Yao, L, Mebel, A. M, Lu, H. F, Neusser, H. J, Lin, S. H

“…The importance of anharmonic effect on dissociation of molecular systems, especially clusters, has been noted. In this paper, we shall present a theoretical…”
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UV Photodissociation of Ethylamine Cation: A Combined Experimental and Theoretical Investigation by Gichuhi, Wilson K, Mebel, A. M, Suits, Arthur G

“…Direct current (DC) slice imaging of state-selected ions is combined with high-level ab initio calculations to give insight into reaction pathways, dynamics,…”
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Gas-Phase Synthesis of the Silaisocyanoethylene Molecule (C2H3NSi) by Parker, D. S. N, Wilson, A. V, Kaiser, R. I, Labrador, T, Mebel, A. M

“…The gas-phase reaction between the silicon nitride radical (SiN) and the prototypical olefinethyleneis investigated experimentally and theoretically for the…”
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Computational modeling of biodegradable blends of starch amylose and poly-propylene carbonate by Joshi, S.S., Mebel, A.M.

“…The current study investigates the nature of interactions between starch (amylose portion) and poly-propylene carbonate by employing DFT based B3LYP and…”
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Ab initio and RRKM study of photodissociation of azulene cation by Dyakov, Yu A, Ni, C-K, Lin, S H, Lee, Y T, Mebel, A M

“…The ab initio/Rice-Ramsperger-Kassel-Marcus (RRKM) approach has been applied to investigate the photodissociation mechanism of the azulene cation at different…”
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Experimental and Theoretical Investigation of High-Power Laser Ionization and Dissociation of Methane by Sharifi, M, Kong, F, Chin, S. L, Mineo, H, Dyakov, Y, Mebel, A. M, Chao, S. D, Hayashi, M, Lin, S. H

“…The main purpose of this paper is to report the high-power laser ionization−dissociation of CH4 at various femtosecond (fs) laser intensities (from 1 × 1014…”
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Optical Properties of Oxygen Vacancies in Germanium Oxides:  Quantum Chemical Modeling of Photoexcitation and Photoluminescence by Zyubin, A. S, Mebel, A. M, Lin, S. H

“…Photoabsorption and photoluminescence properties of single and double oxygen vacancy (OV and DOV) defects in quartz-like germanium oxide have been investigated…”
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