Detecting Reaction Pathways and Computing Reaction rates in Condensed Phase

机译：检测凝结反应途径和计算反应速率

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In this contribution, methods for the computation of rate constants that characterize classical reactions occurring in the condensed phase are discussed. Methods of transition path sampling and minimal action are reviewed and their adaption in the study on physical fragmentation of charged aqueous clusters is discussed.

机译：在这一贡献中，讨论了计算速率常数的方法，所述速率常数表征了在冷凝相中发生的经典反应。综述了过渡路径采样和最小作用的方法，并讨论了它们在带电水团簇物理破碎研究中的适应性。

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来源
《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|P.709-712|共4页
会议地点 Loutraki(GR)
作者
S. Consta;
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作者单位

Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
reaction coordinate; chemical reaction pathways; physical fragmentation of clusters; condensed phase; molecular dynamics; monte carlo;

机译：反应坐标;化学反应途径;团簇的物理断裂;凝聚相;分子动力学;蒙特卡洛;

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1. Sources of artefacts in the electrospray ionization mass spectra of saturated diacylglycerophosphocholines: From condensed phase hydrolysis reactions through to gas phase intercluster reactions [J] . James PF, Perugini MA, OHair RAJ Journal of the American Society for Mass Spectrometry . 2006,第3期

机译：饱和二酰基甘油磷酸胆碱的电喷雾电离质谱中的伪影来源：从浓缩水解反应一直到气相簇间反应
2. Gas phase and condensed phase S_Ni reactions. The competitive six and seven centre cyclisations of the 5,6-epoxyhexoxide anion. A joint experimental and ab initio study. A comparison with S_Ni reactions of homologous epoxyalkoxide anions [J] . John M. Hevko, Suresh Dua, John H. Bowie, Journal of the Chemical Society. Perkin Transactions 2 . 1999,第3期

机译：气相和凝聚相S_Ni反应。 5,6-环氧己氧基阴离子的竞争性六和七个中心环化反应。联合实验和从头算研究。同源环氧烷氧基阴离子与S_Ni反应的比较
3. Spectroscopy and kinetics of germylene and digermene reactions photogenerated in the condensed phase [J] . V F Plyusnin, M V Kaletina, T V Leshina Russian Chemical Reviews: Reviews on Current Topics in Chemistry . 2007,第10期

机译：缩合相中光生germ和二锗烯反应的光谱和动力学
4. Detecting Reaction Pathways and Computing Reaction rates in Condensed Phase [C] . S. Consta Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

机译：检测凝结反应途径和计算反应速率
5. Picosecond transient infrared spectroscopy of photoinduced ion-pair electron transfer reactions and photochemically generated species in the condensed phase [D] . Arrivo, Steven Mark 1994

机译：皮秒级瞬态红外光谱法研究光生离子对电子转移反应和凝聚态中光化学生成的物质
6. Progress toward chemical accuracy in the computer simulation of condensed phase reactions. [O] . P A Bash, L L Ho, A D MacKerell, 1996

机译：凝聚相反应计算机仿真中化学精度的提高。
7. Sources of Artefacts in the Electrospray Ionization Mass Spectra of Saturated Diacylglycerophosphocholines: From Condensed Phase Hydrolysis Reactions Through to Gas Phase Intercluster Reactions [O] . James Patrick F., Perugini Matthew A., O’Hair Richard A.J. 2006

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8. Role of Condensed-Phase Reactions in Ignition and Deflagration of Ammonium Perchlorate Propellants [R] . Wise, H., Inami, S. H., McCulley, L. 1967

机译：凝聚相反应在高氯酸铵推进剂着火和爆燃中的作用

Detecting Reaction Pathways and Computing Reaction rates in Condensed Phase

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