Search Results - "Melius, C. F"

Flame inhibition by phosphorus-containing compounds over a range of equivalence ratios by Jayaweera, T.M., Melius, C.F., Pitz, W.J., Westbrook, C.K., Korobeinichev, O.P., Shvartsberg, V.M., Shmakov, A.G., Rybitskaya, I.V., Curran, H.J.

“…There is much interest in the combustion mechanism of organophosphorus compounds (OPCs) due to their role as potential halon replacements in fire suppression…”
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Flame inhibition by phosphorus-containing compounds in lean and rich propane flames by Korobeinichev, O.P., Shvartsberg, V.M., Shmakov, A.G., Bolshova, T.A., Jayaweera, T.M., Melius, C.F., Pitz, W.J., Westbrook, C.K., Curran, H.

“…Chemical inhibition of laminar propane flames by organophosphorus compounds has been studied experimentally and computationally using a detailed chemical…”
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Rate Constant of the HONO + HONO → H2O + NO + NO2 Reaction from ab Initio MO and TST Calculations by Mebel, A. M, Lin, M. C, Melius, C. F

“…Kinetics and mechanism for the bimolecular decomposition of HONO have been studied by ab initio molecular orbital (G2M) and transition-state theory…”
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A Structural Basis for a Phosphoramide Mustard-Induced DNA Interstrand Cross-Link at 5'-d(GAC) by Dong, Q, Barsky, D, Colvin, M E, Melius, C F, Ludeman, S M, Moravek, J F, Colvin, O M, Bigner, D D, Modrich, P, Friedman, H S

“…Phosphoramide mustard-induced DNA interstrand cross-links were studied both in vitro and by computer simulation. The local determinants for the formation of…”
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Theoretical study of the thermal isomerization of fulvene to benzene by Madden, L. K., Mebel, A. M., Lin, M. C., Melius, C. F.

“…The potential energy surface for the thermal isomerization of fulvene to benzene was studied by modified Gaussian‐2 (G2M) and the bond additivity‐corrected…”
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Ab Initio Study of the H + HONO Reaction:  Direct Abstraction versus Indirect Exchange Processes by Hsu, C.-C, Lin, M. C, Mebel, A. M, Melius, C. F

“…The mechanism of the H + HONO reaction (for which no experimental data are available) has been elucidated by ab initio molecular orbital calculations using…”
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Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Laminar Premixed n-Butane Flame by Marinov, Nick M, Pitz, William J, Westbrook, Charles K, Vincitore, Antonio M, Castaldi, Marco J, Senkan, Selim M, Melius, Carl F

“…Experimental and detailed chemical kinetic modeling work has been performed to investigate aromatic and polycyclic aromatic hydrocarbon (PAH) formation…”
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Theoretical study of the heats of formation of Si2Hn (n = 0-6) compounds and trisilane by Ho, Pauline, Coltrin, Michael E, Binkley, J. S, Melius, C. F

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Aromatic and Polycyclic Aromatic Hydrocarbon Formation in a Premixed Propane Flame by MARINOV, NICK M., CASTALDI, MARCO J., MELIUS, CARL F., TSANG, WING

“…Experimental and detailed chemical kinetic modeling has been performed to investigate aromatic and polycyclic aromatic hydrocarbon (PAH) formation pathways in…”
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Potential Energy Surface of the HNO + NO Reaction. An ab Initio Molecular Orbital Study by Mebel, A. M, Morokuma, K, Lin, M. C, Melius, C. F

“…The potential energy surface of the HNO + NO reaction has been investigated by ab initio molecular orbital calculations at the…”
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Theoretical aspects of product formation from the NCO + NO reaction by LIN, M. C, YISHENG HE, MELIUS, C. F

“…The reaction of NCO with NO, an important elementary process involved in the reduction of NO[sub x] by HNCO, has been studied theoretically using the BAC-MP4…”
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Theoretical aspects of product formation from the cyanato radical + nitric oxide reaction by Lin, M. C, He, Yisheng, Melius, C. F

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Theoretical characterization of the reaction of HO2 with formaldehyde by EVLETH, E. M, MELIUS, C. F, RAYEZ, M. T, RAYEZ, J. C, FORST, W

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Understanding gas-phase reactions in the thermal CVD of hard coatings using computational methods by Allendorf, Mark D., Melius, Carl F.

“…This article provides a short summary of the theoretical approaches to understanding gas-phase reactions. In particular, the quantum-chemical bond-additivity…”
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Thermal Decomposition of Tetramethyl Orthosilicate in the Gas Phase: An Experimental and Theoretical Study of the Initiation Process by Chu, J. C. S, Soller, R, Lin, M. C, Melius, C. F

“…The thermal decomposition of Si(OCH[sub 3])[sub 4] (TMOS) has been studied by FTIR at temperatures between 858 and 968 K. The experiment was carried out in a…”
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Theoretical Study of the Gas-Phase Structure, Thermochemistry, and Decomposition Mechanisms of NH4NO2 and NH4N(NO2)2 by Mebel, A. M, Lin, M. C, Morokuma, K, Melius, C. F

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Mechanism of Near-Threshold Stimulated Desorption of Protons from Transition-Metal Surfaces by Melius, C. F., Stulen, R. H., Noell, J. O.

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A theoretical study of the thermochemistry of SiFn and SiHnFm compounds and Si2F6 by HO, P, MELIUS, C. F

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Kinetics and thermochemistry of the equilibrium trichloromethyl radical + oxygen .dblarw. peroxotrichloromethane by Russell, J. J, Seetula, J. A, Gutman, D, Danis, F, Caralp, F, Lightfoot, P. D, Lesclaux, R, Melius, C. F, Senkan, S. M

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A theoretical study of the heats of formation of silicon hydride (SiHn), silicon chloride (SiCln), and silicon hydride chloride (SiHnClm) compounds by Ho, Pauline, Coltrin, Michael E, Binkley, J. S, Melius, C. F

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