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Items: 1 to 20 of 112

1.

Hydroxyl radical substitution in halogenated carbonyls: oxalic acid formation.

Christiansen CJ, Dalal SS, Francisco JS, Mebel AM, Gaffney JS.

J Phys Chem A. 2010 Mar 4;114(8):2806-20. doi: 10.1021/jp9045116.

PMID:
20131850
2.

Atmospheric oxidation mechanism of 1,2-dibromoethane.

Christiansen CJ, Francisco JS.

J Phys Chem A. 2009 Jul 2;113(26):7189-204. doi: 10.1021/jp807966p.

PMID:
19117383
3.

Observation of dihalide elimination upon electron attachment to oxalyl chloride and oxalyl bromide, 300-550 K.

Van Doren JM, Hogan KB, Miller TM, Viggiano AA.

J Chem Phys. 2006 May 14;124(18):184313.

PMID:
16709112
4.

Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor.

Carl SA, Nguyen HM, Elsamra RM, Nguyen MT, Peeters J.

J Chem Phys. 2005 Mar 15;122(11):114307.

PMID:
15836215
5.

Hydroxyl-radical-initiated oxidation mechanism of bromopropane.

Martínez-Avilés M, Rosado-Reyes CM, Francisco JS.

J Phys Chem A. 2008 Aug 28;112(34):7930-8. doi: 10.1021/jp8034506. Epub 2008 Jul 31.

PMID:
18666763
6.

Theoretical dynamic studies on the reaction of CH3C(O)CH3-nFn with the hydroxyl radical and the chlorine atom.

Ji YM, Wang L, Li ZS, Liu JY, Sun CC.

Chemphyschem. 2006 Aug 11;7(8):1741-9.

PMID:
16888748
7.

Atmospheric oxidation mechanism of bromoethane.

Martínez-Avilés M, Rosado-Reyes CM, Francisco JS.

J Phys Chem A. 2007 Nov 15;111(45):11652-60. Epub 2007 Oct 17.

PMID:
17941615
8.

Mechanistic and kinetic study of the CH3CO + O2 reaction.

Hou H, Li A, Hu H, Li Y, Li H, Wang B.

J Chem Phys. 2005 Jun 8;122(22):224304.

PMID:
15974665
9.

Energies, stability and structure properties of radicals derived from organic sulfides containing an acetyl group after the *OH attack: ab initio and DFT calculations vs experiment.

Bergès J, Varmenot N, Scemama A, Abedinzadeh Z, Bobrowski K.

J Phys Chem A. 2008 Jul 31;112(30):7015-26. doi: 10.1021/jp711944v. Epub 2008 Jul 9.

PMID:
18610993
10.

High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.

Temelso B, Sherrill CD, Merkle RC, Freitas RA Jr.

J Phys Chem A. 2006 Sep 28;110(38):11160-73.

PMID:
16986851
11.

Transition state structure and energetics of the N(2)O + X (X = Cl,Br) reactions.

Lesar A, Hodoscek M.

J Chem Inf Comput Sci. 2002 May-Jun;42(3):706-11.

PMID:
12086532
12.

Dimethylselenide as a probe for reactions of halogenated alkoxyl radicals in aqueous solution. Degradation of dichloro- and dibromomethane.

Makogon O, Flyunt R, Tobien T, Naumov S, Bonifacić M.

J Phys Chem A. 2008 Jul 3;112(26):5908-16. doi: 10.1021/jp711894k. Epub 2008 Jun 10.

PMID:
18540662
13.

An ab initio correlated study of the potential energy surface for the HOBr.H2O complex.

Santos CM, Faria R, Machado SP, De Almeida WB.

J Chem Phys. 2004 Jul 1;121(1):141-8.

PMID:
15260531
14.

The extremely flat torsional potential energy surface of oxalyl chloride.

Kim S, Wheeler SE, Deyonker NJ, Schaefer HF.

J Chem Phys. 2005 Jun 15;122(23):234313.

PMID:
16008447
15.

New members of an old family: isolation of IC(O)Cl and IC(O)Br and evidence for the formation of weakly bound Br*...CO.

Romano RM, Della Védova CO, Downs AJ, Tobón YA, Willner H.

Inorg Chem. 2005 May 2;44(9):3241-8.

PMID:
15847433
16.

Isomers of the uracil dimer: an ab initio benchmark study.

Frey JA, Müller A, Losada M, Leutwyler S.

J Phys Chem B. 2007 Apr 5;111(13):3534-42. Epub 2007 Mar 15.

PMID:
17388514
18.

Definitive ab initio studies of model SN2 reactions CH(3)X+F- (X=F, Cl, CN, OH, SH, NH(2), PH(2)).

Gonzales JM, Pak C, Cox RS, Allen WD, Schaefer III HF, Császár AG, Tarczay G.

Chemistry. 2003 May 23;9(10):2173-92.

PMID:
12772292
19.

Unimolecular reactions of CH(2)BrCH(2)Br, CH(2)BrCH(2)Cl, and CH(2)BrCD(2)Cl: identification of the Cl-Br interchange reaction.

Friederich L, Duncan JR, Heard GL, Setser DW, Holmes BE.

J Phys Chem A. 2010 Apr 1;114(12):4138-47. doi: 10.1021/jp9116134.

PMID:
20218724
20.

Density functional theory and ab initio studies of the structure and energetics of digallium tetraoxide, Ga2O4, in the gas phase.

Seeburrun N, Abdallah HH, Ramasami P.

J Phys Chem A. 2012 Mar 29;116(12):3215-23. doi: 10.1021/jp210735e. Epub 2012 Mar 20.

PMID:
22360786

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