-
2
-
-
84907462343
-
Hydroxyl radical recycling in isoprene oxidation driven by hydrogen bonding and hydrogen tunneling: The upgraded LIM1 mechanism
-
Peeters, J.; Müller, J.-F.; Stavrakou, T.; Nguyen, V. S. Hydroxyl radical recycling in isoprene oxidation driven by hydrogen bonding and hydrogen tunneling: The upgraded LIM1 mechanism J. Phys. Chem. A 2014, 118, 8625-8643
-
(2014)
J. Phys. Chem. A
, vol.118
, pp. 8625-8643
-
-
Peeters, J.1
Müller, J.-F.2
Stavrakou, T.3
Nguyen, V.S.4
-
3
-
-
68449101895
-
HOx radical regeneration in the oxidation of isoprene
-
Peeters, J.; Nguyen, T. L.; Vereecken, L. HOx radical regeneration in the oxidation of isoprene Phys. Chem. Chem. Phys. 2009, 11, 5935-5939
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 5935-5939
-
-
Peeters, J.1
Nguyen, T.L.2
Vereecken, L.3
-
4
-
-
77954358813
-
HOx radical regeneration in isoprene oxidation via peroxy radical isomerizations. II: Experimental evidence and global impact
-
Peeters, J.; Müller, J.-F. HOx radical regeneration in isoprene oxidation via peroxy radical isomerizations. II: Experimental evidence and global impact Phys. Chem. Chem. Phys. 2010, 12, 14227-14235
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 14227-14235
-
-
Peeters, J.1
Müller, J.-F.2
-
5
-
-
79960960227
-
Peroxy radical isomerization in the oxidation of isoprene
-
Crounse, J. D.; Paulot, F.; Kjaergaard, H. G.; Wennberg, P. O. Peroxy radical isomerization in the oxidation of isoprene Phys. Chem. Chem. Phys. 2011, 13, 13607-13613
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 13607-13613
-
-
Crounse, J.D.1
Paulot, F.2
Kjaergaard, H.G.3
Wennberg, P.O.4
-
6
-
-
84860469223
-
Photolysis, OH reactivity and ozone reactivity of a proxy for isoprene-derived hydroperoxyenals (HPALDs)
-
Wolfe, G. M.; Crounse, J. D.; Parrish, J. D.; St Clair, J. M.; Beaver, M. R.; Paulot, F.; Yoon, T. P.; Wennberg, P. O.; Keutsch, F. N. Photolysis, OH reactivity and ozone reactivity of a proxy for isoprene-derived hydroperoxyenals (HPALDs) Phys. Chem. Chem. Phys. 2012, 14, 7276-7286
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 7276-7286
-
-
Wolfe, G.M.1
Crounse, J.D.2
Parrish, J.D.3
St Clair, J.M.4
Beaver, M.R.5
Paulot, F.6
Yoon, T.P.7
Wennberg, P.O.8
Keutsch, F.N.9
-
7
-
-
0037130109
-
Isomerization of OH-isoprene adducts and hydroxyalkoxy isoprene radicals
-
Dibble, T. S. Isomerization of OH-isoprene adducts and hydroxyalkoxy isoprene radicals J. Phys. Chem. A 2002, 106, 6643-6650
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 6643-6650
-
-
Dibble, T.S.1
-
9
-
-
10444221940
-
OH/OD initiated oxidation of isoprene in the presence of O2 and NO
-
references therein
-
Park, J.; Jongsma, C. G.; Zhang, R.; North, S. W. OH/OD initiated oxidation of isoprene in the presence of O2 and NO J. Phys. Chem. A 2004, 108, 10688-10697 and references therein
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 10688-10697
-
-
Park, J.1
Jongsma, C.G.2
Zhang, R.3
North, S.W.4
-
10
-
-
84871827304
-
Laboratory studies of organic peroxy radical chemistry: An overview with emphasis on recent issues of atmospheric significance
-
Orlando, J. J.; Tyndall, G. S. Laboratory studies of organic peroxy radical chemistry: An overview with emphasis on recent issues of atmospheric significance Chem. Soc. Rev. 2012, 41, 6294-6317
-
(2012)
Chem. Soc. Rev.
, vol.41
, pp. 6294-6317
-
-
Orlando, J.J.1
Tyndall, G.S.2
-
11
-
-
84964285921
-
Thermochemical and kinetic analysis of the allyl radical with O2 reaction system
-
Lee, J.; Bozzelli, J. W. Thermochemical and kinetic analysis of the allyl radical with O2 reaction system Proc. Combust. Inst. 2005, 30, 1015-1022
-
(2005)
Proc. Combust. Inst.
, vol.30
, pp. 1015-1022
-
-
Lee, J.1
Bozzelli, J.W.2
-
12
-
-
43049141516
-
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals
-
Zhao, Y.; Truhlar, D. G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals Theor. Chem. Acc. 2008, 120, 215-241
-
(2008)
Theor. Chem. Acc.
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.G.2
-
14
-
-
0011682081
-
Quadratic configuration interaction. A general technique for determining electron correlation energies
-
Pople, J. A.; Head-Gordon, M.; Raghavachari, K. Quadratic configuration interaction. A general technique for determining electron correlation energies J. Chem. Phys. 1987, 87, 5968
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
15
-
-
0006244148
-
A fifth order perturbation comparison of electron correlation theories
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A fifth order perturbation comparison of electron correlation theories Chem. Phys. Lett. 1989, 157, 479-483
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479-483
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
16
-
-
4143095330
-
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
-
Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions J. Chem. Phys. 1992, 96, 6796-806
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796-6806
-
-
Kendall, R.A.1
Dunning, T.H.2
Harrison, R.J.3
-
17
-
-
3843146349
-
Gaussian-basis sets for use in correlated molecular calculations. 3. the atoms aluminum through argon
-
Woon, D. E.; Dunning, T. H., Jr. Gaussian-basis sets for use in correlated molecular calculations. 3. The atoms aluminum through argon J. Chem. Phys. 1993, 98, 1358-1371
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1358-1371
-
-
Woon, D.E.1
Dunning, T.H.2
-
18
-
-
0034321107
-
The C2H5 + O2 reaction mechanism: High-level ab initio characterizations
-
Rienstra-Kiracofe, J. C.; Allen, W. D.; Schaefer, H. F., III. The C2H5 + O2 reaction mechanism: High-level ab initio characterizations J. Phys. Chem. A 2000, 104, 9823-9840
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 9823-9840
-
-
Rienstra-Kiracofe, J.C.1
Allen, W.D.2
-
19
-
-
70450206724
-
-
revision D.01; Gaussian, Inc. Wallingford CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision D.01; Gaussian, Inc.: Wallingford CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
20
-
-
0004245506
-
-
a package of ab initio programs
-
Werner, H.-J.; Knowles, P. L.; Knizia, G.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; MOLPRO, a package of ab initio programs.
-
MOLPRO
-
-
Werner, H.-J.1
Knowles, P.L.2
Knizia, G.3
Manby, F.R.4
Schütz, M.5
Celani, P.6
Korona, T.7
Lindh, R.8
Mitrushenkov, A.9
Rauhut, G.10
-
22
-
-
36149014576
-
The penetration of a potential barrier by electrons
-
Eckart, C. The penetration of a potential barrier by electrons Phys. Rev. 1930, 35, 1303-1309
-
(1930)
Phys. Rev.
, vol.35
, pp. 1303-1309
-
-
Eckart, C.1
-
23
-
-
33947474851
-
Tunneling corrections for unsymmetrical potential energy barriers
-
Johnston, H. S.; Heicklen, J. Tunneling corrections for unsymmetrical potential energy barriers J. Phys. Chem. 1962, 66, 532-533
-
(1962)
J. Phys. Chem.
, vol.66
, pp. 532-533
-
-
Johnston, H.S.1
Heicklen, J.2
-
24
-
-
80053468560
-
Impact of tunneling on hydrogen-migration of the n -propylperoxy radical
-
Zhang, F.; Dibble, T. S. Impact of tunneling on hydrogen-migration of the n -propylperoxy radical Phys. Chem. Chem. Phys. 2011, 13, 17969-17977
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 17969-17977
-
-
Zhang, F.1
Dibble, T.S.2
-
25
-
-
1542377253
-
Calculation of accurate imaginary frequencies and tunneling coefficients for hydrogen abstraction reactions using IRCmax
-
Coote, M. L.; Collins, M. A.; Radom, L. Calculation of accurate imaginary frequencies and tunneling coefficients for hydrogen abstraction reactions using IRCmax Mol. Phys. 2003, 101, 1329-1338
-
(2003)
Mol. Phys.
, vol.101
, pp. 1329-1338
-
-
Coote, M.L.1
Collins, M.A.2
Radom, L.3
-
26
-
-
78650861015
-
Theoretical rate coefficients for allyl + HO2 and allyloxy decomposition
-
Goldsmith, C. F.; Klippenstein, S. J.; Green, W. H. Theoretical rate coefficients for allyl + HO2 and allyloxy decomposition Proc. Combust. Inst. 2011, 33, 273-282
-
(2011)
Proc. Combust. Inst.
, vol.33
, pp. 273-282
-
-
Goldsmith, C.F.1
Klippenstein, S.J.2
Green, W.H.3
-
27
-
-
22844452564
-
A two transition state model for radical-molecule reactions: A case study of the addition of OH to C2H4
-
Greenwald, E. E.; North, S. W.; Georgievskii, Y.; Klippenstein, S. J. A two transition state model for radical-molecule reactions: A case study of the addition of OH to C2H4 J. Phys. Chem. A 2005, 109, 6031-6044
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6031-6044
-
-
Greenwald, E.E.1
North, S.W.2
Georgievskii, Y.3
Klippenstein, S.J.4
-
28
-
-
33847056574
-
Accurate and facile approximation for vibrational energy-level sums
-
Whitten, G. Z.; Rabinovitch, B. S. Accurate and facile approximation for vibrational energy-level sums J. Chem. Phys. 1963, 38, 2466-2473
-
(1963)
J. Chem. Phys.
, vol.38
, pp. 2466-2473
-
-
Whitten, G.Z.1
Rabinovitch, B.S.2
-
29
-
-
3442875306
-
A generalized structure-activity relationship for the decomposition of (substituted) alkoxy radicals
-
Peeters, J.; Fantechi, G.; Vereecken, L. A generalized structure-activity relationship for the decomposition of (substituted) alkoxy radicals J. Atmos. Chem. 2004, 48, 59-80
-
(2004)
J. Atmos. Chem.
, vol.48
, pp. 59-80
-
-
Peeters, J.1
Fantechi, G.2
Vereecken, L.3
-
30
-
-
70350006617
-
Decomposition of substituted alkoxy radicals-Part I: A generalized structure-activity relationship for reaction barrier heights
-
Vereecken, L.; Peeters, J. Decomposition of substituted alkoxy radicals-Part I: A generalized structure-activity relationship for reaction barrier heights Phys. Chem. Chem. Phys. 2009, 11, 9062-9074
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 9062-9074
-
-
Vereecken, L.1
Peeters, J.2
-
31
-
-
19944415298
-
Kinetics of α-hydroxy-alkylperoxyl radicals in oxidation processes. HO2∗-initiated oxidation of ketones/aldehydes near the tropopause
-
Hermans, I.; Müller, J. F.; Nguyen, T. L.; Jacobs, P. A.; Peeters, J. Kinetics of α-hydroxy-alkylperoxyl radicals in oxidation processes. HO2∗-initiated oxidation of ketones/aldehydes near the tropopause J. Phys. Chem. A 2005, 109, 4303-4311
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 4303-4311
-
-
Hermans, I.1
Müller, J.F.2
Nguyen, T.L.3
Jacobs, P.A.4
Peeters, J.5
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