Literature DB >> 16956234

Master equation methods in gas phase chemical kinetics.

James A Miller1, Stephen J Klippenstein.   

Abstract

In this article, we discuss the application of master equation methods to problems in gas phase chemical kinetics. The focus is on reactions that take place over multiple, interconnected potential wells and on the dissociation of weakly bound free radicals. These problems are of paramount importance in combustion chemistry. To illustrate specific points, we draw on our experience with reactions we have studied previously.

Year:  2006        PMID： 16956234     DOI： 10.1021/jp062693x

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN： 1089-5639            Impact factor:   2.781


  9 in total

1.  Taking Ockham's razor to enzyme dynamics and catalysis.

Authors:  David R Glowacki; Jeremy N Harvey; Adrian J Mulholland
Journal:  Nat Chem       Date:  2012-01-29       Impact factor: 24.427

2.  Fragmentation of benzylpyridinium "thermometer" ions and its effect on the accuracy of internal energy calibration.

Authors:  Konstantin V Barylyuk; Konstantin Chingin; Roman M Balabin; Renato Zenobi
Journal:  J Am Soc Mass Spectrom       Date:  2009-10-06       Impact factor: 3.109

3.  Epoxide as a precursor to secondary organic aerosol formation from isoprene photooxidation in the presence of nitrogen oxides.

Authors:  Ying-Hsuan Lin; Haofei Zhang; Havala O T Pye; Zhenfa Zhang; Wendy J Marth; Sarah Park; Maiko Arashiro; Tianqu Cui; Sri Hapsari Budisulistiorini; Kenneth G Sexton; William Vizuete; Ying Xie; Deborah J Luecken; Ivan R Piletic; Edward O Edney; Libero J Bartolotti; Avram Gold; Jason D Surratt
Journal:  Proc Natl Acad Sci U S A       Date:  2013-04-03       Impact factor: 11.205

4.  A quantum theory investigation on atmospheric oxidation mechanisms of acrylic acid by OH radical and its implication for atmospheric chemistry.

Authors:  Han Chu; Wenzhong Wu; Youxiang Shao; Yizhen Tang; Yunju Zhang; Yinfang Cheng; Fang Chen; Jiangyan Liu; Jingyu Sun
Journal:  Environ Sci Pollut Res Int       Date:  2018-06-21       Impact factor: 4.223

5.  Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching.

Authors:  David R Glowacki; W J Rodgers; Robin Shannon; Struan H Robertson; Jeremy N Harvey
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2017-04-28       Impact factor: 4.226

6.  Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials.

Authors:  Tian Xie; Arthur France-Lanord; Yanming Wang; Yang Shao-Horn; Jeffrey C Grossman
Journal:  Nat Commun       Date:  2019-06-17       Impact factor: 14.919

7.  State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System.

Authors:  Jacopo Lupi; Cristina Puzzarini; Carlo Cavallotti; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2020-07-15       Impact factor: 6.006

8.  Some Aspects of Time-Reversal in Chemical Kinetics.

Authors:  Ulrich Maas
Journal:  Entropy (Basel)       Date:  2020-12-07       Impact factor: 2.524

9.  Ab Initio Kinetics of Initial Thermal Pyrolysis of Isopropyl Propionate: A Revisited Study.

Authors:  Tam V-T Mai; Lam K Huynh
Journal:  ACS Omega       Date:  2021-12-20
  9 in total

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