The computation results showed that ethylbenzene began to pyrolyze at 973 K and the main product was styrene. The activation energy of the major reaction path was 305.04 kJ/ mol.

Compared to the method previously reported material ( quinolines and aromatics) did not need be further functionalized which shorten the reaction path, and improve the synthesis efficiency.

该方法相比之前的报道，原料（喹啉和芳烃）不需要进一步的官能化，缩短了反应路径，提高了合成效率。

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The produced hydrogen radical from the whole processes gives another principal product, H2.The CHxO reaction path is more favored than the CHx alternative.

整个反应过程中所产生的H自由基之间和化合反应产生了反应的另一主产物H2。

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All the transition states of each possible reaction path are found, and the most possible reaction path is confirmed by comparing each reaction barrier ( Ea).

求得各可能反应途径的过渡态，通过比较各可能反应途径所需反应势垒（Ea），确定了该反应的最佳途径，所得结论与实验相符，表明理论计算对指导HEDC的实验合成有助。

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Study on reaction path: citric acid complexed metal ion through NH_4~+ and NO_3~-participated gel formation as a whole;

研究各反应历程发现：柠檬酸通过NH4~+与金属离子络合，NO3~-作为一个整体参与了成胶；

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The two-diradical T_1/ S_0 intersystem crossing points were located along the reaction path.

沿着反应路径找到了2个T1/S0势能面交叉点，其结构都类似于双自由基。

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The activation energy of the rate-determining step of the major reaction path was 365.75 kJ/ mol.

动力学支持的主反应路径为生成2-丁烯和乙烯的反应，决速步的活化能为365.75kJ/mol。

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A Quantum Chemical Study of the C_6H_6-NO_2+ System(ⅲ)& The Analysis of Intermediates, Transition States and Reaction Path

C6H6-NO2~+体系的量子化学研究（Ⅲ）&中间体、过渡态和反应途径的分析

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Quantum Topological Study on the Reaction Path of 1,1-Dehydrogenation of Methylenimine

甲亚胺1,1-脱氢反应途径的量子拓扑研究

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The results indicate that in the gas phase and the liquid phase, the route D is the optimal reaction path.

计算表明在气相和液相下，路线D为优势路线。

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IRC were performed for the optimal reaction path and the suboptimal reaction path.

我们还对最优反应通道和次优反应通道所涉及的过渡态进行了IRC计算。

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Reaction Path Study of Preparation Ti_3SiC_2/ SiC Compound Materials by TiC/ Si Solid Reaction

TiC/Si固相反应制备Ti3SiC2/SiC复合材料的反应路径研究

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The Reaction Path and Products of Self-propagating High-temperature Synthesis in Cr-Ti-B_4C System

Cr-Ti-B4C体系自蔓延高温合成反应路径及产物

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Reaction path simulation on Np and Pu in loess-groundwater system

Np、Pu在黄土地下水系统中的反应路径模拟

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Reaction path simulation of the change of major ions in groundwater in urban aquifer, north China

华北城市地区潜水中主要离子含量变化的反应途径模拟

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Study on Reaction Path of Synthesizing Ammonia by Heat-equilibrium Low-temperature Plasma Method

常温等离子体法合成氨的反应途径探讨

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The present status of the theoretical study of intermediate, transition state and reaction path of organic reaction

有机化学反应中间体、过渡态及反应途径的理论研究现状

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Two-tier Optimization Method for Reaction Path Synthesis

反应路径综合的双层优化法

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Reaction Path Simulation of Multicomponent Monomolecular System on Computer

多组份单分子系统反应途径的计算机模拟

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Furthermore, the reaction path information is discussed in detail.

同时我们又详细的讨论了反应途径信息。

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Multi-objective optimization of reaction path synthesis with consideration of reacting kinetics

考虑动力学的反应路径多目标优化方法

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