[PDF] Top 20 Computational study on the mechanisms and energetics of trimethylindium reactions with H2O and H2S
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Computational study on the mechanisms and energetics of trimethylindium reactions with H2O and H2S
... characterization of thin semiconducting indium oxide films due to their obvious application as transparent conductive electrodes in optoelectronic devices, such as solar ...Our study was motivated by our ... See full document
8
The adsorption and reactions of SiClx (x=0-4) on hydroxylated TiO2 anatase (101) surface: A computational study on the functionalization of titania with Cl2Si(O)O adsorbate
... surface and thus may not be a good linker between silicon and hydroxylated TiO 2 ...Based on the known propensity of SiCl 4 reactions with HO-containing molecules ... See full document
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Computational study of reaction pathways for the formation of indium nitride from trimethylindium with HN3: Comparison of the reaction with NH3 and that on TiO2 rutile (110) Surface
... semiconductor with a stable wurtzite crystal structure; it has been used for visible optoelectronics, high-efficiency solar cell, and other potential ...stable and robust InN has a useful range ... See full document
8
A theoretical study of surface reduction mechanisms of CeO2 (111) and (110) by H-2
... surface reactions have been constructed by mapping out their MEPs using the NEB ...method. The intermediates of the molecular and dissociative adsorption on each CeO ... See full document
7
Computational study on the kinetics and mechanisms for the unimolecular decomposition of formic and oxalic Acids
... produce H 2 O + CO. Second, s-DHC derived from Z-HCOOH can decompose to H 2 O + CO via a four-centered-ring transition state, ...TS4. The barrier height of ... See full document
9
Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x=0-4) radicals
... constants of these processes were calculated by microcanonical VTST and RRKM theory (for reaction 5), and the contributions from other channels are reasonably ...neglected. The VTST ... See full document
7
Computational study on kinetics and mechanisms of unimolecular decomposition of succinic acid and its anhydride
... ZstsZ and ZsgaZ conformers are calculated to be only ...0.75 and 1.48 kcal/mol higher in energy than the most stable ZsgsZ ...stabilization of these two Z-acid forms of SA dictated by ... See full document
9
Ab initio chemical kinetics for the reactions of HNCN with O(P-3) and O-2
... 2009 The Combustion ...HNCN reactions with O( 3 P) and O 2 ; Computational study ...Introduction The cyanomidyl radical (HNCN) is a reactive transient ... See full document
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A computational study on the kinetics and mechanism for the unimolecular decomposition of o-nitrotoluene
... for o-nitro- toluene and its isomers, where the channels giving rise to NO 2 , H 2 O, and NO products are major ...addition, the OH loss process was also ... See full document
5
Temperature dependence of rate coefficients of reactions of NO2 with CH3S and C2H5S
... to the apparent rate coefficient than in cases of HS and CH 3 ...Chemistry. On the basis of present kinetic data, reaction 1 is negligible in the clean marine troposphere ... See full document
5
Application of thermo-Raman spectroscopy to study dehydration of CaSO4.H2O and CaSO4.5H2O
... Thermo-Raman spectra indicated that dehydration of CaSO4·2H2O was a two step consecutive reaction and CaSO4·0.5H2O was the intermediate in the experimental conditions.. The band intens[r] ... See full document
1
Production of H and O(P-3) Atoms in the Reaction of CH2 with O-2
... results of the numerical computation using 51 elementary reactions, given in Table2, 18,28,36 are shown by the black circles in Figures 2A and 3A; excellent agreement ... See full document
10
Study on the Reaction of CH2 with H-2 at High Temperature
... conclusion of this study, in agreement with Friedrichs and Wagner, 25 is that the importance of 1 CH 2 in the reaction of CH 2 + H 2 has ... See full document
6
RATES OF THE REACTIONS CN+H2CO AND NCO+H2CO IN THE TEMPERATURE-RANGE 294-769 K
... Our values are in reasonable agreement with the only reported measurement of kl; the rate coefficients for reaction (2) have not been previously reported.. [6] investi[r] ... See full document
7
Adsorption and Decomposition of H2S on InP(100)
... intensity of In 4d at the high binding energy side of the core- level spectrum to ...agreement with the prediction based on the enthalpy of formation ... See full document
6
Ab Initio Chemical Kinetics for SiH2 + Si2H6 and SiH3 + Si2H5 Reactions and the Related Uninnolecular Decomposition of Si3H8 under a-Si/H CVD Conditions
... conditions, the generated radicals and ions in the reaction chamber undergo a variety of primary and secondary reactions leading to reaction products, which are potential ... See full document
13
Mechanical properties and histological evaluation of sintered β-Ca2P2O7 with Na4P2O7 · 10H2O addition
... Two weeks postoperatively, the regenerated bone started growing into the macropores and immature woven bone was generated along the surface of the /I- DCP implant[r] ... See full document
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Synthesis and Crystal Structure of the Dicopper(Ⅱ) Complex [Cu2{Ph2P(=O)(o-C6H4)CO2}2(THF)2(H2O)2][BF4]2 by Oxidation of [Cu{Ph2P(o-C6H4)C(=O)H}2(NCMe)][BF4] with Aqueous H2O2
... complex; 2-(Diphenylphosphinoxide)benzoate; 2-(Diphenylphosphino)benz- ...instance, the mononuclear copper-active site was found in dopamine b-monooxygenase and quercetin ... See full document
4
The effects of Na4P2O7 ? 10H2O addition on the mechanical properties of sintered Ca2P2O7 bioceramic
... Having the same chemical composition as the natural bone, the products of calcium phosphate ceramics are regarded as a promising bone substitute material in the o[r] ... See full document
7
Comparison of autotrophic and mixotrophic biofilters for H2S removal
... Under all operating conditions except for res- idence time of 288 s, the mixotrophic biofilter achieved higher removal efficiencies than the autotrophic biofilter. The cells obtained ene[r] ... See full document
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