-
1
-
-
0000459176
-
Absolute rate constants for the reactions of Cl atoms with a series of esters
-
Notario, A.; Le Bras, G.; Mellouki, A. Absolute rate constants for the reactions of Cl atoms with a series of esters J. Phys. Chem. A 1998, 102, 3112-3117 (Pubitemid 128604856)
-
(1998)
Journal of Physical Chemistry A
, vol.102
, Issue.18
, pp. 3112-3117
-
-
Notario, A.1
Le Bras, G.2
Mellouki, A.3
-
3
-
-
33750986818
-
Kinetics of the gas phase reactions of chlorine atoms with a series of formates
-
DOI 10.1016/j.cplett.2006.10.066, PII S0009261406015703
-
Wallington, T. J.; Hurley, M. D.; Haryanto, A. Kinetics of the gas phase reactions of chlorine atoms with a series of formats Chem. Phys. Lett. 2006, 432, 57-61 (Pubitemid 44740550)
-
(2006)
Chemical Physics Letters
, vol.432
, Issue.1-3
, pp. 57-61
-
-
Wallington, T.J.1
Hurley, M.D.2
Haryanto, A.3
-
4
-
-
57049127025
-
3/2) atoms with ethyl formate, n-propyl formate, and n-butyl formate
-
3/2) atoms with ethyl formate, n-propyl formate, and n-butyl formate Chem. Phys. Lett. 2008, 467, 70-73
-
(2008)
Chem. Phys. Lett.
, vol.467
, pp. 70-73
-
-
Ide, T.1
Iwasaki, E.2
Matsumi, Y.3
Xing, J.4
Takahashi, K.5
Wallington, T.J.6
-
5
-
-
84880399657
-
Experimental and theoretical rate coefficients for the gas phase reaction of β-Pinene with OH radical
-
Dash, M. R.; Rajakumar, B. Experimental and theoretical rate coefficients for the gas phase reaction of β-Pinene with OH radical Atmos. Environ. 2013, 79, 161-171
-
(2013)
Atmos. Environ.
, vol.79
, pp. 161-171
-
-
Dash, M.R.1
Rajakumar, B.2
-
6
-
-
84901595418
-
Rate coefficients for the gas-phase reaction of OH radical with α-Pinene: An experimental and computational study
-
10.1080/00268976.2013.840395
-
Dash, M. R.; Balaganesh, M.; Rajakumar, B. Rate coefficients for the gas-phase reaction of OH radical with α-Pinene: An experimental and computational study Mol. Phys. 2013, 10.1080/00268976.2013.840395
-
(2013)
Mol. Phys.
-
-
Dash, M.R.1
Balaganesh, M.2
Rajakumar, B.3
-
7
-
-
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 Functionals and Twelve 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 Functionals And Twelve 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
-
8
-
-
40549127108
-
Density Functionals with Broad Applicability in Chemistry
-
Zhao, Y.; Truhlar, D. G. Density Functionals with Broad Applicability in Chemistry Acc. Chem. Res. 2008, 41, 157-167
-
(2008)
Acc. Chem. Res.
, vol.41
, pp. 157-167
-
-
Zhao, Y.1
Truhlar, D.G.2
-
9
-
-
84868145823
-
3CF=CHF between 200 and 400 K: Hybrid Density Functional Theory and Canonical Variational Transition State Theory Calculations
-
3CF=CHF between 200 and 400 K: Hybrid Density Functional Theory and Canonical Variational Transition State Theory Calculations J. Phys. Chem. A 2012, 116, 9832-9842
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 9832-9842
-
-
Balaganesh, M.1
Rajakumar, B.2
-
10
-
-
36549095692
-
An Improved Algorithm for Reaction Path Following
-
Gonzalez, C.; Schlegel, H. B. An Improved Algorithm for Reaction Path Following J. Chem. Phys. 1989, 90, 2154-2161
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 2154-2161
-
-
Gonzalez, C.1
Schlegel, H.B.2
-
11
-
-
0345116888
-
Interpolated Variational Transitionstate Theory: Practical Methods for Estimating Variational Transitionstate Properties and Tunneling Contributions to Chemical Reaction Rates from Electronic Structure Calculations
-
Gonzalez-Lafont, A.; Truong, T. N.; Truhlar, D. G. Interpolated Variational Transitionstate Theory: Practical Methods for Estimating Variational Transitionstate Properties and Tunneling Contributions to Chemical Reaction Rates from Electronic Structure Calculations J. Chem. Phys. 1991, 95, 8875-8894
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 8875-8894
-
-
Gonzalez-Lafont, A.1
Truong, T.N.2
Truhlar, D.G.3
-
12
-
-
1542315809
-
Generalized Transition State Theory. Classical Mechanical Theory and Applications to Collinear Reactions of Hydrogen Molecules
-
Garrett, B. C.; Truhlar, D. G. Generalized Transition State Theory. Classical Mechanical Theory and Applications to Collinear Reactions of Hydrogen Molecules J. Phys. Chem. 1979, 83, 1052-1079
-
(1979)
J. Phys. Chem.
, vol.83
, pp. 1052-1079
-
-
Garrett, B.C.1
Truhlar, D.G.2
-
13
-
-
0000674373
-
Improved Treatment of Threshold Contributions in Variational Transition-State Theory
-
Garrett, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. Improved Treatment Of Threshold Contributions In Variational Transition-State Theory J. Phys. Chem. 1980, 84, 1730-1748
-
(1980)
J. Phys. Chem.
, vol.84
, pp. 1730-1748
-
-
Garrett, B.C.1
Truhlar, D.G.2
Grev, R.S.3
Magnuson, A.W.4
-
14
-
-
0026914573
-
POLYRATE 4. A new version of a computer program for the calculation of chemical reaction rates for polyatomics
-
DOI 10.1016/0010-4655(92)90012-N
-
Lu, D. H.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y. P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C. POLYRATE 4: A New Version Of A Computer Program For The Calculation Of Chemical Reaction Rates For Polyatomics Comput. Phys. Commun. 1992, 71, 235-262 (Pubitemid 23604425)
-
(1992)
Computer Physics Communications
, vol.71
, Issue.3
, pp. 235-262
-
-
Lu Da-hong1
Truong Thanh, N.2
Melissas Vasilios, S.3
Lynch Gillian, C.4
Liu Yi-Ping5
Garrett Bruce, C.6
Steckler Rozeanne7
Isaacson Alan, D.8
Rai Sachchida, N.9
Hancock Gene, C.10
Lauderdale, J.G.11
Joseph Tomi12
Truhlar Donald, G.13
-
15
-
-
79954585410
-
Molecular Modeling of the Kinetic Isotope Effect for the [1,5]-Sigmatropic Rearrangement of Cis-1,3-Pentadiene
-
Liu, Y. P.; Lynch, G. C.; Truong, T. N.; Lu, D. H.; Truhlar, D. G.; Garrett, B. C. Molecular Modeling Of The Kinetic Isotope Effect For The [1,5]-Sigmatropic Rearrangement Of Cis-1,3-Pentadiene J. Am. Chem. Soc. 1993, 115, 2408-2415
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2408-2415
-
-
Liu, Y.P.1
Lynch, G.C.2
Truong, T.N.3
Lu, D.H.4
Truhlar, D.G.5
Garrett, B.C.6
-
16
-
-
79957863363
-
-
version 2008; University of Minnesota: Minneapolis
-
Zheng, J.; Zhang, S.; Lynch, B. J.; Corchado, J. C.; Chuang, Y.-Y.; Fast, P. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; POLYRATE, version 2008; University of Minnesota: Minneapolis, 2009.
-
(2009)
POLYRATE
-
-
Zheng, J.1
Zhang, S.2
Lynch, B.J.3
Corchado, J.C.4
Chuang, Y.-Y.5
Fast, P.L.6
Hu, W.-P.7
Liu, Y.-P.8
Lynch, G.C.9
Nguyen, K.A.10
-
17
-
-
84872526334
-
-
version 2009-A; University of Minnesota: Minneapolis, MN
-
Zheng, J.; Zhang, S.; Corchado, J. C.; Chuang, Y.-Y.; Coitiño, E. L.; Ellingson, B. A.; Truhlar, D. G. GAUSSRATE, version 2009-A; University of Minnesota: Minneapolis, MN, 2010.
-
(2010)
GAUSSRATE
-
-
Zheng, J.1
Zhang, S.2
Corchado, J.C.3
Chuang, Y.-Y.4
Coitiño, E.L.5
Ellingson, B.A.6
Truhlar, D.G.7
-
18
-
-
70450206724
-
-
Revision B.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 B.01; Gaussian, Inc.: Wallingford, CT, 2010.
-
(2010)
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
-
19
-
-
34248151259
-
-
Version 3.09; Semichem, Inc. Shawnee Mission, KS
-
Dennington, I. I. R.; Keith, T.; Millam, J.; Eppinnett, K.; Hovell, W. L.; Gilliland, R. GaussView, Version 3.09; Semichem, Inc.: Shawnee Mission, KS, 2003.
-
(2003)
GaussView
-
-
Dennington, I.I.R.1
Keith, T.2
Millam, J.3
Eppinnett, K.4
Hovell, W.L.5
Gilliland, R.6
-
21
-
-
0000501629
-
Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods
-
Chuang, Y.-Y.; Corchado, J. C.; Truhlar, D. G. Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods J. Phys. Chem. A 1999, 103, 1140-1149 (Pubitemid 129590624)
-
(1999)
Journal of Physical Chemistry A
, vol.103
, Issue.8
, pp. 1140-1149
-
-
Chuang, Y.-Y.1
Corchado, J.C.2
Truhlar, D.G.3
-
22
-
-
77956602800
-
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
-
Alecu, M.; Zheng, J.; Zhao, Y.; Truhlar, D. G. Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries J. Chem. Theory Comput. 2010, 6, 2872-2887
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2872-2887
-
-
Alecu, M.1
Zheng, J.2
Zhao, Y.3
Truhlar, D.G.4
-
23
-
-
0000626886
-
NIST-JANAF thermochemical tables
-
4 th ed; Monograph
-
Chase, M. W., Jr. NIST-JANAF thermochemical tables, 4 th ed; J. Phys. Chem. Ref. Data, Monograph, 1998, 9, 1298.
-
(1998)
J. Phys. Chem. Ref. Data
, vol.9
, pp. 1298
-
-
Chase Jr., M.W.1
-
24
-
-
0030158718
-
Tetrachloroethylene as an indicator of low Cl atom in the troposphere
-
Singh, H. B.; Thakur, A. N.; Chen, Y. E.; Kanakidou, M. Tetrachloroethylene as an indicator of low Cl atom in the troposphere Geophys. Res. Lett. 1996, 23, 1529-1532
-
(1996)
Geophys. Res. Lett.
, vol.23
, pp. 1529-1532
-
-
Singh, H.B.1
Thakur, A.N.2
Chen, Y.E.3
Kanakidou, M.4
-
25
-
-
0000761178
-
Tropospheric hydroxyl and atomic chlorine concentrations, and mixing timescales determined from hydrocarbon and halocarbon measurements made over the southern ocean
-
Wingenter, O. W.; Blake, D. R.; Blake, N. J.; Sive, B. C.; Rowland, F. S.; Atlas, E.; Flocke, F. J. Tropospheric hydroxyl and atomic chlorine concentrations, and mixing timescales determined from hydrocarbon and halocarbon measurements made over the southern ocean J. Geophys. Res. 1999, 104, 21819-21828
-
(1999)
J. Geophys. Res.
, vol.104
, pp. 21819-21828
-
-
Wingenter, O.W.1
Blake, D.R.2
Blake, N.J.3
Sive, B.C.4
Rowland, F.S.5
Atlas, E.6
Flocke, F.J.7
-
26
-
-
0032560855
-
Unexpectedly high concentrations of molecular chlorine in coastal air
-
DOI 10.1038/28584
-
Spicer, C. W.; Chapman, E. G.; Finlayson-Pitts, B. J.; Plastridge, R. A.; Hubbe, J. M.; Fast, J. D.; Berkowitz, C. M. Unexpectedly high concentrations of molecular chlorine in coastal air Nature 1998, 394, 353-356 (Pubitemid 28373827)
-
(1998)
Nature
, vol.394
, Issue.6691
, pp. 353-356
-
-
Spicer, C.W.1
Chapman, E.G.2
Finlayson-Pitts, B.J.3
Plastridge, R.A.4
Hubbe, J.M.5
Fast, J.D.6
Berkowitz, C.M.7
-
27
-
-
35148871696
-
Prediction of Radiative Forcing Values for Hydrofluoroethers using Density Functional Theory Methods
-
Blowers, P.; Moline, D. M.; Tetrault, K. F.; Wheeler, R. R.; Tuchawena, S. L. Prediction of Radiative Forcing Values for Hydrofluoroethers using Density Functional Theory Methods J. Geophys. Res. Atmos. 2007, 112, D15108
-
(2007)
J. Geophys. Res. Atmos.
, vol.112
, pp. 15108
-
-
Blowers, P.1
Moline, D.M.2
Tetrault, K.F.3
Wheeler, R.R.4
Tuchawena, S.L.5
-
28
-
-
39649083117
-
Global warming potentials of hydrofluoroethers
-
DOI 10.1021/es0706201
-
Blowers, P.; Moline, D. M.; Tetrault, K. F.; Wheeler, R. R.; Tuchawena, S. L. Global Warming Potentials of Hydrofluoroethers Environ. Sci. Technol. 2008, 42, 1301-1307 (Pubitemid 351287196)
-
(2008)
Environmental Science and Technology
, vol.42
, Issue.4
, pp. 1301-1307
-
-
Blowers, P.1
Moline, D.M.2
Tetrault, K.F.3
Wheeler, R.R.4
Tuchawena, S.L.5
-
29
-
-
17444441579
-
Radiative Forcing of Climate by Hydrochlorofluorocarbons and Hydrofiuorocarbons
-
Pinnock, S.; Hurley, M. D.; Shine, K. P.; Wallington, T. J.; Smyth, T. J. Radiative Forcing of Climate by Hydrochlorofluorocarbons and Hydrofiuorocarbons J. Geophys. Res. Atmos. 1995, 100, 23227-23238
-
(1995)
J. Geophys. Res. Atmos.
, vol.100
, pp. 23227-23238
-
-
Pinnock, S.1
Hurley, M.D.2
Shine, K.P.3
Wallington, T.J.4
Smyth, T.J.5
|