Literature DB >> 18626015

Theoretical studies on bimolecular reaction dynamics.

David C Clary1.   

Abstract

This perspective discusses progress in the theory of bimolecular reaction dynamics in the gas phase. The examples selected show that definitive quantum dynamical computations are providing insights into the detailed mechanisms of chemical reactions.

Year:  2008        PMID： 18626015      PMCID： PMC2529072          DOI： 10.1073/pnas.0800088105

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN： 0027-8424            Impact factor:   11.205


  22 in total

1.  Interference of quantized transition-state pathways in the H + D2 -> D + HD chemical reaction.

Authors:  Dongxu Dai; Chia C Wang; Steven A Harich; Xiuyan Wang; Xueming Yang; Sheng Der Chao; Rex T Skodje
Journal:  Science       Date:  2003-06-13       Impact factor: 47.728

2.  The Liversidge Lecture 2001-02. Chemistry amongst the stars: reaction kinetics at a new frontier.

Authors:  Ian W M Smith
Journal:  Chem Soc Rev       Date:  2002-05       Impact factor: 54.564

3.  Unified approach for molecular dynamics and density-functional theory.

Authors: 
Journal:  Phys Rev Lett       Date:  1985-11-25       Impact factor: 9.161

4.  First-principles theory for the H + CH4 --> H2 + CH3 reaction.

Authors:  Tao Wu; Hans-Joachim Werner; Uwe Manthe
Journal:  Science       Date:  2004-12-24       Impact factor: 47.728

5.  Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.

Authors:  Zhen Xie; Joel M Bowman; Xiubin Zhang
Journal:  J Chem Phys       Date:  2006-10-07       Impact factor: 3.488

6.  Theories of reactive scattering.

Authors:  Wenfang Hu; George C Schatz
Journal:  J Chem Phys       Date:  2006-10-07       Impact factor: 3.488

7.  Observation of Feshbach resonances in the F + H2 --> HF + H reaction.

Authors:  Minghui Qiu; Zefeng Ren; Li Che; Dongxu Dai; Steve A Harich; Xiuyan Wang; Xueming Yang; Chuanxiu Xu; Daiqian Xie; Magnus Gustafsson; Rex T Skodje; Zhigang Sun; Dong H Zhang
Journal:  Science       Date:  2006-03-10       Impact factor: 47.728

8.  Theoretical study of geometric phase effects in the hydrogen-exchange reaction.

Authors:  Juan Carlos Juanes-Marcos; Stuart C Althorpe; Eckart Wrede
Journal:  Science       Date:  2005-08-19       Impact factor: 47.728

9.  Nonadiabatic interactions in the Cl + H2 reaction probed by ClH2- and ClD2- photoelectron imaging.

Authors:  Etienne Garand; Jia Zhou; David E Manolopoulos; Millard H Alexander; Daniel M Neumark
Journal:  Science       Date:  2008-01-04       Impact factor: 47.728

10.  Quantum study on the branching ratio of the reaction NO2+OH.

Authors:  Christopher F Williams; Sergei K Pogrebnya; David C Clary
Journal:  J Chem Phys       Date:  2007-04-21       Impact factor: 3.488
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  7 in total

1.  Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces.

Authors:  F Fleming Crim
Journal:  Proc Natl Acad Sci U S A       Date:  2008-09-02       Impact factor: 11.205

2.  Chemical reaction dynamics.

Authors:  F Fleming Crim
Journal:  Proc Natl Acad Sci U S A       Date:  2008-08-27       Impact factor: 11.205

3.  Quasiclassical trajectory study of H+SiH4 reactions in full-dimensionality reveals atomic-level mechanisms.

Authors:  Jianwei Cao; Zhijun Zhang; Chunfang Zhang; Kun Liu; Manhui Wang; Wensheng Bian
Journal:  Proc Natl Acad Sci U S A       Date:  2009-07-29       Impact factor: 11.205

Review 4.  A possible mechanism for evading temperature quantum decoherence in living matter by feshbach resonance.

Authors:  Nicola Poccia; Alessandro Ricci; Davide Innocenti; Antonio Bianconi
Journal:  Int J Mol Sci       Date:  2009-05-13       Impact factor: 5.923

Review 5.  Low-temperature reaction dynamics of paramagnetic species in the gas phase.

Authors:  Lok Yiu Wu; Chloé Miossec; Brianna R Heazlewood
Journal:  Chem Commun (Camb)       Date:  2022-03-08       Impact factor: 6.222

6.  On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study.

Authors:  Henrique Vieira Rivera Vila; Luiz Antônio Ribeiro; Luiz Guilherme Machado de Macedo; Ricardo Gargano
Journal:  Sci Rep       Date:  2018-01-18       Impact factor: 4.379

7.  Analyzing Grid-Based Direct Quantum Molecular Dynamics Using Non-Linear Dimensionality Reduction.

Authors:  Gareth W Richings; Scott Habershon
Journal:  Molecules       Date:  2021-12-07       Impact factor: 4.411
  7 in total

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