-
1
-
-
0036301256
-
A PLP-LIF kineticstudy of the atmospheric reactivity of a series of C4-C7 saturated and unsaturated aliphatic aldehydes with OH
-
Albaladejo J., Ballesteros B., Jimenez E., Martin P., Martinez E. A PLP-LIF kineticstudy of the atmospheric reactivity of a series of C4-C7 saturated and unsaturated aliphatic aldehydes with OH. Atmos. Environ. 2002, 36:3231-3239.
-
(2002)
Atmos. Environ.
, vol.36
, pp. 3231-3239
-
-
Albaladejo, J.1
Ballesteros, B.2
Jimenez, E.3
Martin, P.4
Martinez, E.5
-
2
-
-
0034643444
-
Complexes of hydroxyl and hydroperoxyl radical with formaldehyde, acetaldehyde, and acetone
-
Aloisio S., Francisco J.S. Complexes of hydroxyl and hydroperoxyl radical with formaldehyde, acetaldehyde, and acetone. J. Phys. Chem. A 2000, 104:3211-3224.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 3211-3224
-
-
Aloisio, S.1
Francisco, J.S.2
-
3
-
-
0034685523
-
A quantum chemical and classical transition state theory explanation of negative activation energies in OH addition to substituted Ethenes
-
Alvarez-Idaboy J.R., Mora-Díez N., Vivier-Bunge A. A quantum chemical and classical transition state theory explanation of negative activation energies in OH addition to substituted Ethenes. J. Am. Chem. Soc. 2000, 122:3715-3720.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 3715-3720
-
-
Alvarez-Idaboy, J.R.1
Mora-Díez, N.2
Vivier-Bunge, A.3
-
4
-
-
0035819947
-
On the importance of pre-reactive complexes in molecule-radical reactions: hydrogen abstraction from aldehydes by OH
-
Alvarez-Idaboy J.R., Mora-Díez N., Boyd R.J., Vivier-Bunge A. On the importance of pre-reactive complexes in molecule-radical reactions: hydrogen abstraction from aldehydes by OH. J. Am. Chem. Soc. 2001, 123:2018-2024.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 2018-2024
-
-
Alvarez-Idaboy, J.R.1
Mora-Díez, N.2
Boyd, R.J.3
Vivier-Bunge, A.4
-
5
-
-
0033626790
-
Atmospheric chemistry of VOCs and NOx
-
Atkinson R. Atmospheric chemistry of VOCs and NOx. Atmos. Environ. 2000, 34:2063-2101.
-
(2000)
Atmos. Environ.
, vol.34
, pp. 2063-2101
-
-
Atkinson, R.1
-
6
-
-
77952884076
-
-
Summary of evaluated kinetic and photochemical data for atmospheric Chemistry. In IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry. Web version December.
-
Atkinson R., Baulch D. L., Cox R. A., Crowley J. N., Hampson, Jr., R. F. Kerr J. A., Rossi M. J. and Troe J. (2001) Summary of evaluated kinetic and photochemical data for atmospheric Chemistry. In IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry. Web version December. pp. 1-56.
-
(2001)
-
-
Atkinson, R.1
Baulch D., L.2
Cox R., A.3
Crowley J., N.4
Hampson, Jr., R., F.5
Kerr J., A.6
Rossi M., J.7
and Troe, J.8
-
7
-
-
1342310583
-
Mineral dust and global tropospheric chemistry: relative roles of photolysis and heterogeneous uptake
-
Bian H.S., Zender C.S. Mineral dust and global tropospheric chemistry: relative roles of photolysis and heterogeneous uptake. J. Geophys. Res. 2003, 108:4672-4688.
-
(2003)
J. Geophys. Res.
, vol.108
, pp. 4672-4688
-
-
Bian, H.S.1
Zender, C.S.2
-
9
-
-
0001351678
-
Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach
-
Civalleri B., Garrone E., Ugliengo P. Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach. Chem. Phys. Lett. 1998, 294:103-108.
-
(1998)
Chem. Phys. Lett.
, vol.294
, pp. 103-108
-
-
Civalleri, B.1
Garrone, E.2
Ugliengo, P.3
-
11
-
-
77952886909
-
-
Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling. Jet Propulsion Laboratory Publication 97-4, Pasadena, California, USA.
-
DeMore W. B., Sander S. P., Golden D. M., Hampson R. F., Kurylo M. J., Howard C. J., Ravishankara A. R., Kolb C. E. and Molina M. J. (1997). Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling. Jet Propulsion Laboratory Publication 97-4, Pasadena, California, USA. pp. 1-266.
-
(1997)
-
-
DeMore W., B.1
Sander S., P.2
Golden D., M.3
Hampson R., F.4
Kurylo M., J.5
Howard C., J.6
Ravishankara A., R.7
Kolb C., E.8
and Molina M., J.9
-
12
-
-
2142658669
-
Role of mineral aerosol as a reactive surface in the global troposphere
-
Dentener F.J., Carmichael G.R., Zhang Y., Lelieveld J., Crutzen P.J. Role of mineral aerosol as a reactive surface in the global troposphere. J. Geophys. Res. 1996, 101:22869-22889.
-
(1996)
J. Geophys. Res.
, vol.101
, pp. 22869-22889
-
-
Dentener, F.J.1
Carmichael, G.R.2
Zhang, Y.3
Lelieveld, J.4
Crutzen, P.J.5
-
13
-
-
2142746284
-
The activated complex in chemical reactions
-
Eyring H. The activated complex in chemical reactions. J. Chem. Phys. 1935, 3:107.
-
(1935)
J. Chem. Phys.
, vol.3
, pp. 107
-
-
Eyring, H.1
-
14
-
-
33947369599
-
Modeling the kinetics of bimolecular reactions
-
Fernández-Ramos A., Miller J.A., Klippenstein S.J., Truhlar D.G. Modeling the kinetics of bimolecular reactions. Chem. Rev. 2006, 106:4518-4584.
-
(2006)
Chem. Rev.
, vol.106
, pp. 4518-4584
-
-
Fernández-Ramos, A.1
Miller, J.A.2
Klippenstein, S.J.3
Truhlar, D.G.4
-
15
-
-
36448998589
-
An examination of substituent effects on the reaction of OH radicals with HXCO (Where X=H, F, and Cl)
-
Francisco J.S. An examination of substituent effects on the reaction of OH radicals with HXCO (Where X=H, F, and Cl). J. Chem. Phys. 1992, 96:7597-7602.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 7597-7602
-
-
Francisco, J.S.1
-
16
-
-
0141704726
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Chesseman J.R., Zarzewki V.G., Montgomery J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T.A., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B.G., Chen W., Wong M.W., Andres J.L., Hea-Gordon M., Replogle E.S., Pople J.A. Gaussian 03 (RevisionA.1) 2004, Gaussian, Inc., Pittsburgh, PA.
-
(2004)
Gaussian 03 (RevisionA.1)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Chesseman, J.R.6
Zarzewki, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.A.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Hea-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
17
-
-
33750614386
-
Reaction path following in mass-weighted internal coordinates
-
Gonzalez C., Schlegel H.B. Reaction path following in mass-weighted internal coordinates. J. Phys. Chem. 1990, 94:5523-5527.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5523-5527
-
-
Gonzalez, C.1
Schlegel, H.B.2
-
19
-
-
42449122782
-
Quantum chemistry and computational kinetics of the reaction between oh radicals and formaldehyde adsorbed on small silica aerosol models
-
Iuga C., Vivier-Bunge A., Hernández-Laguna A., Sainz-Díaz C.I. Quantum chemistry and computational kinetics of the reaction between oh radicals and formaldehyde adsorbed on small silica aerosol models. J. Phys. Chem. C 2008, 112:4590-4600.
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 4590-4600
-
-
Iuga, C.1
Vivier-Bunge, A.2
Hernández-Laguna, A.3
Sainz-Díaz, C.I.4
-
20
-
-
0004165224
-
-
Harper Collins Publishers
-
Laidler K.J. Chemical Kinetics 1987, Harper Collins Publishers, p. 98.
-
(1987)
Chemical Kinetics
, pp. 98
-
-
Laidler, K.J.1
-
21
-
-
0036165256
-
Laboratory studies of the impact of aerosol composition on the heterogeneous oxidation of 1-propanol
-
Oh S., Andino J.M. Laboratory studies of the impact of aerosol composition on the heterogeneous oxidation of 1-propanol. Atm. Environ. 2002, 36:149-156.
-
(2002)
Atm. Environ.
, vol.36
, pp. 149-156
-
-
Oh, S.1
Andino, J.M.2
-
22
-
-
0000874435
-
Ab initio studies of silica-based clusters: Part II. Structures and energies of complex clusters
-
Pereira J.C.G., Catlow C.R.A., Price G.D. Ab initio studies of silica-based clusters: Part II. Structures and energies of complex clusters. J. Phys. Chem. A 1999, 103:3268-3284.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3268-3284
-
-
Pereira, J.C.G.1
Catlow, C.R.A.2
Price, G.D.3
-
24
-
-
0030618072
-
Heterogeneous and multiphase chemistry in the troposphere
-
Ravishankara A.R. Heterogeneous and multiphase chemistry in the troposphere. Science 1997, 276:1058-1065.
-
(1997)
Science
, vol.276
, pp. 1058-1065
-
-
Ravishankara, A.R.1
-
25
-
-
0348060522
-
Theoretical study of van der Waals complexes at surface sites in comparison with the experiment
-
Sauer J., Ugliengo P., Garrone E., Saunders V.R. Theoretical study of van der Waals complexes at surface sites in comparison with the experiment. Chem. Rev. 1994, 94:2095-2160.
-
(1994)
Chem. Rev.
, vol.94
, pp. 2095-2160
-
-
Sauer, J.1
Ugliengo, P.2
Garrone, E.3
Saunders, V.R.4
-
26
-
-
0001181339
-
Density functional theory of biologically relevant metal centers
-
Siegbahn P.E.M., Blomberg M.R.A. Density functional theory of biologically relevant metal centers. Ann. Rev. Phys. Chem. 1999, 50:221-249.
-
(1999)
Ann. Rev. Phys. Chem.
, vol.50
, pp. 221-249
-
-
Siegbahn, P.E.M.1
Blomberg, M.R.A.2
-
27
-
-
0000710824
-
Temperature dependence of the reaction of oxygen atoms with olefins
-
Singleton D.L., Cvetanovic R.J. Temperature dependence of the reaction of oxygen atoms with olefins. J. Am. Chem. Soc. 1976, 98:6812-6819.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 6812-6819
-
-
Singleton, D.L.1
Cvetanovic, R.J.2
-
28
-
-
0037244250
-
3CHO Part 2. Temperature dependent rate coefficients (201-348K)
-
3CHO Part 2. Temperature dependent rate coefficients (201-348K). Phys. Chem. Chem. Phys. 2003, 5:106-111.
-
(2003)
Phys. Chem. Chem. Phys.
, vol.5
, pp. 106-111
-
-
Sivakumaram, V.1
Crowley, J.N.2
-
29
-
-
2242440837
-
Do aerosols act as catalysts in the OH radical initiated atmospheric oxidation of volatile organic compounds?
-
Sørensen M., Hurley M.D., Wallington T.J., Dibble T.S., Nielsen O.J. Do aerosols act as catalysts in the OH radical initiated atmospheric oxidation of volatile organic compounds?. Atm. Environ. 2002, 36:5947-5952.
-
(2002)
Atm. Environ.
, vol.36
, pp. 5947-5952
-
-
Sørensen, M.1
Hurley, M.D.2
Wallington, T.J.3
Dibble, T.S.4
Nielsen, O.J.5
-
30
-
-
0041370816
-
Kinetics of OH and Cl reactions with a series of aldehydes
-
Thevenet R., Mellouki A., Le Bras G. Kinetics of OH and Cl reactions with a series of aldehydes. Int. J. Chem. Kinet. 2000, 32:676-685.
-
(2000)
Int. J. Chem. Kinet.
, vol.32
, pp. 676-685
-
-
Thevenet, R.1
Mellouki, A.2
Le Bras, G.3
-
31
-
-
33845551595
-
The current status of transition state theory
-
Truhlar D.G., Hase W.L., Hynes J.T. The current status of transition state theory. J. Phys. Chem. 1983, 87:2664-2682.
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 2664-2682
-
-
Truhlar, D.G.1
Hase, W.L.2
Hynes, J.T.3
-
33
-
-
0010998089
-
Silanol as a model for the free hydroxyl of amorphous silica: ab initio calculations of the interaction with formaldehyde
-
Ugliengo P., Saunders V.R., Garrone E. Silanol as a model for the free hydroxyl of amorphous silica: ab initio calculations of the interaction with formaldehyde. Chem. Phys. Lett. 1990, 169:501-508.
-
(1990)
Chem. Phys. Lett.
, vol.169
, pp. 501-508
-
-
Ugliengo, P.1
Saunders, V.R.2
Garrone, E.3
-
34
-
-
69649089529
-
Quantum chemistry and TST study of the mechanisms and branching ratios for the reactions of OH with unsaturated aldehydes
-
Vega-Rodríguez A., Alvarez-Idaboy J.R. Quantum chemistry and TST study of the mechanisms and branching ratios for the reactions of OH with unsaturated aldehydes. Phys. Chem. Chem. Phys. 2009, 11:7649-7658.
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 7649-7658
-
-
Vega-Rodríguez, A.1
Alvarez-Idaboy, J.R.2
-
35
-
-
20344384734
-
1,3-Dihydroxyacetone in sagittarius B2(N-LMH): the first interstellar ketose
-
Widicus Weaver S.L., Blake G.A. 1,3-Dihydroxyacetone in sagittarius B2(N-LMH): the first interstellar ketose. Astrophys. J. 2005, 624:L33-L36.
-
(2005)
Astrophys. J.
, vol.624
-
-
Widicus Weaver, S.L.1
Blake, G.A.2
-
36
-
-
77952888146
-
-
VKLab Version 1.0. University of Utah.
-
Zhang S. and Truong T. N. (2001) VKLab Version 1.0. University of Utah.
-
(2001)
-
-
Zhang, S.1
and Truong T., N.2
-
37
-
-
33646464890
-
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and non-covalent interactions
-
Zhao Y., Schultz N.E., Truhlar D.G. Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and non-covalent interactions. J. Chem. Theory Comput. 2006, 2:364-382.
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 364-382
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
39
-
-
0344791553
-
Approximate density functional theory as a practical tool in molecular energetics and dynamics
-
Ziegler T. Approximate density functional theory as a practical tool in molecular energetics and dynamics. Chem. Rev. 1991, 91:651-667.
-
(1991)
Chem. Rev.
, vol.91
, pp. 651-667
-
-
Ziegler, T.1
|