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Items: 1 to 20 of 103

1.

Direct ab initio study on the rate constants of radical C2(A 3Π(u)) + C3H8 reaction.

Huo RP, Zhang X, Huang XR, Li JL, Sun CC.

J Mol Model. 2013 Mar;19(3):1009-18. doi: 10.1007/s00894-012-1616-8. Epub 2012 Oct 30.

PMID:
23108701
2.

Direct ab initio dynamics study of radical C4H (X̃2Σ+) + CH4 reaction.

Huo RP, Zhang X, Huang XR, Li JL, Sun CC.

J Phys Chem A. 2011 Apr 21;115(15):3576-82. doi: 10.1021/jp200231n. Epub 2011 Mar 28.

PMID:
21443216
3.
4.

Direct dynamics study on the hydrogen abstraction reaction CH2O + HO2 --> CHO + H2O2.

Li QS, Zhang X, Zhang SW.

J Phys Chem A. 2005 Dec 29;109(51):12027-35.

PMID:
16366658
6.

Direct measurements of rate constants for the reactions of CH3 radicals with C2H6, C2H4, and C2H2 at high temperatures.

Peukert SL, Labbe NJ, Sivaramakrishnan R, Michael JV.

J Phys Chem A. 2013 Oct 10;117(40):10228-38. doi: 10.1021/jp4073153. Epub 2013 Sep 24.

PMID:
23968575
7.

Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.

Ng M, Mok DK, Lee EP, Dyke JM.

J Comput Chem. 2013 Mar 15;34(7):545-57. doi: 10.1002/jcc.23163. Epub 2012 Nov 1.

PMID:
23115115
8.

An ab initio/rice--Ramsperger--Kassel--Marcus study of the reactions of propenols with OH. Mechanism and kinetics of H abstraction channels.

Zhou CW, Mebel AM, Li XY.

J Phys Chem A. 2009 Oct 8;113(40):10667-77. doi: 10.1021/jp903103s.

PMID:
19746962
9.

Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: an ab initio/RRKM-ME study.

Kislov VV, Mebel AM, Aguilera-Iparraguirre J, Green WH.

J Phys Chem A. 2012 Apr 26;116(16):4176-91. doi: 10.1021/jp212338g. Epub 2012 Apr 13.

PMID:
22468969
10.

Ab initio/RRKM-ME study on the mechanism and kinetics of the reaction of phenyl radical with 1,2-butadiene.

Kislov VV, Mebel AM.

J Phys Chem A. 2010 Jul 29;114(29):7682-92. doi: 10.1021/jp911604f.

PMID:
20593856
11.

Hydrogen abstraction reactions of OH radicals with CH₃CH₂CH₂Cl and CH₃CHClCH₃: a mechanistic and kinetic study.

Wang L, Li Y, He H, Zhang J.

J Comput Chem. 2012 Jan 5;33(1):66-75. doi: 10.1002/jcc.21944. Epub 2011 Sep 26.

PMID:
21952915
12.

Thermal decomposition of ethanol. 4. Ab initio chemical kinetics for reactions of H atoms with CH3CH2O and CH3CHOH radicals.

Xu ZF, Xu K, Lin MC.

J Phys Chem A. 2011 Apr 21;115(15):3509-22. doi: 10.1021/jp110580r. Epub 2011 Mar 29.

PMID:
21446658
13.

Shock tube and theoretical studies on the thermal decomposition of propane: evidence for a roaming radical channel.

Sivaramakrishnan R, Su MC, Michael JV, Klippenstein SJ, Harding LB, Ruscic B.

J Phys Chem A. 2011 Apr 21;115(15):3366-79. doi: 10.1021/jp2006205. Epub 2011 Mar 29.

PMID:
21446707
14.

Ab Initio Chemical Kinetics for the CH3 + O((3)P) Reaction and Related Isomerization-Decomposition of CH3O and CH2OH Radicals.

Xu ZF, Raghunath P, Lin MC.

J Phys Chem A. 2015 Jul 16;119(28):7404-17. doi: 10.1021/acs.jpca.5b00553. Epub 2015 Mar 24.

PMID:
25751420
15.

CH3NHNH2 + OH reaction: mechanism and dynamics studies.

Liu HX, Wang Y, Yang L, Liu JY, Gao H, Li ZS, Sun CC.

J Comput Chem. 2009 Nov 15;30(14):2194-204. doi: 10.1002/jcc.21228.

PMID:
19242961
16.

Dual-level direct dynamics studies on the reaction Cl + CHBr(2)Cl.

Zhang H, Wu JY, Li ZS, Liu JY, Sheng L, Sun CC.

J Comput Chem. 2005 Oct;26(13):1421-6.

PMID:
16044433
17.

Direct dynamics study on hydrogen abstraction reaction of CF3CF2CH2OH with OH radical.

Wang Y, Liu JY, Li ZS, Wang L, Wu JY, Sun CC.

J Phys Chem A. 2006 May 4;110(17):5853-9.

PMID:
16640381
18.

Direct Ab initio dynamics study on the reaction of CH3CHF2 (HFC-152a) with the Cl atom.

Sun H, He H, Liu J, Li Z, Pan X, Wang R.

Chemphyschem. 2008 Apr 21;9(6):847-53. doi: 10.1002/cphc.200700590.

PMID:
18357589
19.

Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nFnCH2OH (n = 1-3).

Wang Y, Liu JY, Li ZS.

J Comput Chem. 2007 Dec;28(16):2517-30.

PMID:
17786912
20.

Ab initio chemical kinetics for the ClOO + NO reaction: effects of temperature and pressure on product branching formation.

Raghunath P, Lin MC.

J Chem Phys. 2012 Jul 7;137(1):014315. doi: 10.1063/1.4731883.

PMID:
22779656

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