-
4
-
-
0030596124
-
-
J. L. Durant, W. F. Busby, A. L. Lafleur, B. W. Penman, and C. L. Crespi, Mutat. Res. 371, 123 (1996).
-
(1996)
Mutat. Res.
, vol.371
, pp. 123
-
-
Durant, J.L.1
Busby, W.F.2
Lafleur, A.L.3
Penman, B.W.4
Crespi, C.L.5
-
5
-
-
0029806936
-
-
M. F. Denissenko, A. Pao, M. S. Tang, and G. P. Pfeifer, Science 274, 430 (1996).
-
(1996)
Science
, vol.274
, pp. 430
-
-
Denissenko, M.F.1
Pao, A.2
Tang, M.S.3
Pfeifer, G.P.4
-
10
-
-
0021414295
-
-
J. A. Cole, J. D. Bittner, J. P. Longwell, and J. B. Howard, Combust. Flame 56, 51 (1984).
-
(1984)
Combust. Flame
, vol.56
, pp. 51
-
-
Cole, J.A.1
Bittner, J.D.2
Longwell, J.P.3
Howard, J.B.4
-
11
-
-
0000631810
-
-
M. Frenklach, D. W. Clary, W. C. Gardiner, Jr., and S. E. Stein, Proc. Combust. Inst. 20, 887 (1984).
-
(1984)
Proc. Combust. Inst.
, vol.20
, pp. 887
-
-
Frenklach, M.1
Clary, D.W.2
Gardiner Jr., W.C.3
Stein, S.E.4
-
12
-
-
77953597512
-
-
M. Frenklach, D. W. Clary, T. Yuan, W. C. Gardiner, Jr., and S. E. Stein, Combust. Sci. Technol. 50, 79 (1986).
-
(1986)
Combust. Sci. Technol.
, vol.50
, pp. 79
-
-
Frenklach, M.1
Clary, D.W.2
Yuan, T.3
Gardiner Jr., W.C.4
Stein, S.E.5
-
17
-
-
33845184660
-
-
P. R. Westmoreland, A. M. Dean, J. B. Howard, and J. P. Longwell, J. Phys. Chem. 93, 8171 (1989).
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 8171
-
-
Westmoreland, P.R.1
Dean, A.M.2
Howard, J.B.3
Longwell, J.P.4
-
18
-
-
58149369648
-
-
E. Bastin, J.-L. Delfau, M. Reuillon, C. Vovelle, and J. Warnatz, Proc. Combust. Inst. 22, 313 (1989).
-
(1989)
Proc. Combust. Inst.
, vol.22
, pp. 313
-
-
Bastin, E.1
Delfau, J.-L.2
Reuillon, M.3
Vovelle, C.4
Warnatz, J.5
-
23
-
-
0006577012
-
-
J. D. Adamson, C. L. Morter, J. D. DeSain, G. P. Glass, and R. F. Curl, J. Phys. Chem. 100, 2125 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 2125
-
-
Adamson, J.D.1
Morter, C.L.2
Desain, J.D.3
Glass, G.P.4
Curl, R.F.5
-
27
-
-
4243155479
-
-
N. M. Marinov, W. J. Pitz, C. K. Westbrook, M. J. Castaldi, and S. M. Senkan, Combust. Sci. Technol. 116-117, 211 (1996).
-
(1996)
Combust. Sci. Technol.
, vol.116-117
, pp. 211
-
-
Marinov, N.M.1
Pitz, W.J.2
Westbrook, C.K.3
Castaldi, M.J.4
Senkan, S.M.5
-
29
-
-
0030365417
-
-
M. J. Castaldi, N. M. Marinov, C. F. Melius, J. Huang, S. M. Senkan, W. J. Pitz, and C. K. Westbrook, Proc. Combust. Inst. 26, 693 (1996).
-
(1996)
Proc. Combust. Inst.
, vol.26
, pp. 693
-
-
Castaldi, M.J.1
Marinov, N.M.2
Melius, C.F.3
Huang, J.4
Senkan, S.M.5
Pitz, W.J.6
Westbrook, C.K.7
-
31
-
-
0000194887
-
-
N. M. Marinov, M. J. Castaldi, C. F. Melius, and W. Tsang, Combust. Sci. Technol. 128, 295 (1997).
-
(1997)
Combust. Sci. Technol.
, vol.128
, pp. 295
-
-
Marinov, N.M.1
Castaldi, M.J.2
Melius, C.F.3
Tsang, W.4
-
33
-
-
0032271736
-
-
N. M. Marinov, W. J. Pitz, C. K. Westbrook, A. E. Lutz, A. M. Vincitore, and S. M. Senkan, Proc. Combust. Inst. 27, 605 (1998).
-
(1998)
Proc. Combust. Inst.
, vol.27
, pp. 605
-
-
Marinov, N.M.1
Pitz, W.J.2
Westbrook, C.K.3
Lutz, A.E.4
Vincitore, A.M.5
Senkan, S.M.6
-
34
-
-
0032128245
-
-
N. M. Marinov, W. J. Pitz, C. K. Westbrook, A. M. Vincitore, M. J. Castaldi, S. M. Senkan, and C. F. Melius, Combust. Flame 114, 192 (1998).
-
(1998)
Combust. Flame
, vol.114
, pp. 192
-
-
Marinov, N.M.1
Pitz, W.J.2
Westbrook, C.K.3
Vincitore, A.M.4
Castaldi, M.J.5
Senkan, S.M.6
Melius, C.F.7
-
42
-
-
0034612912
-
-
C. S. McEnally, L. D. Pfefferle, A. G. Robinson, and T. S. Zwier, Combust. Flame 123, 344 (2000).
-
(2000)
Combust. Flame
, vol.123
, pp. 344
-
-
McEnally, C.S.1
Pfefferle, L.D.2
Robinson, A.G.3
Zwier, T.S.4
-
46
-
-
0001218760
-
-
R. I. Kaiser, A. M. Mebel, A. H. H. Chang, S. H. Lin, and Y. T. Lee, J. Chem. Phys.110, 10330 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 10330
-
-
Kaiser, R.I.1
Mebel, A.M.2
Chang, A.H.H.3
Lin, S.H.4
Lee, Y.T.5
-
51
-
-
45849121739
-
-
X. Krokidis, N. W. Moriarty, W. A. Lester, Jr., and M. Frenklach, Int. J. Chem. Kinet. 33, 808 (2001).
-
(2001)
Int. J. Chem. Kinet.
, vol.33
, pp. 808
-
-
Krokidis, X.1
Moriarty, N.W.2
Lester Jr., W.A.3
Frenklach, M.4
-
52
-
-
0034672662
-
-
B. Ceursters, H. M. T. Nguyen, J. Peelers, and M. T. Nguyen, Chem. Phys. 262, 243 (2000).
-
(2000)
Chem. Phys.
, vol.262
, pp. 243
-
-
Ceursters, B.1
Nguyen, H.M.T.2
Peelers, J.3
Nguyen, M.T.4
-
56
-
-
0037415928
-
-
H.-Y. Lee, V. V. Kislov, S.-H. Lin. A. M. Mebel, and D. M. Neumark, Chem.-Eur. J. 9, 726 (2003).
-
(2003)
Chem.-Eur. J.
, vol.9
, pp. 726
-
-
Lee, H.-Y.1
Kislov, V.V.2
Lin, S.-H.3
Mebel, A.M.4
Neumark, D.M.5
-
57
-
-
17444425257
-
-
E. Gey, S. Wiegratz, W. Kühnel, B. Ondruschka, W. Saffert, and G. Zimmermann, J. Mol. Struct.: THEOCHEM 53, 69 (1989).
-
(1989)
J. Mol. Struct.: THEOCHEM
, vol.53
, pp. 69
-
-
Gey, E.1
Wiegratz, S.2
Kühnel, W.3
Ondruschka, B.4
Saffert, W.5
Zimmermann, G.6
-
60
-
-
0031553037
-
-
L. K. Madden, L. V. Moskaleva, S. Kristyan, and M. C. Lin, J. Phys. Chem. A 101, 6790 (1997).
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 6790
-
-
Madden, L.K.1
Moskaleva, L.V.2
Kristyan, S.3
Lin, M.C.4
-
63
-
-
0037195823
-
-
H. Yang, H. Wang, X. Ran, Q. Shi, and Z. Wen, J. Mol. Struct.: THEOCHEM 618, 209 (2002).
-
(2002)
J. Mol. Struct.: THEOCHEM
, vol.618
, pp. 209
-
-
Yang, H.1
Wang, H.2
Ran, X.3
Shi, Q.4
Wen, Z.5
-
65
-
-
9744270959
-
-
These DMC computations only considered relative energies of the E-n-and i-isomers
-
These DMC computations only considered relative energies of the E-n-and i-isomers.
-
-
-
-
66
-
-
0012154673
-
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 7764
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Rassolov, V.4
Pople, J.A.5
-
67
-
-
0002765085
-
-
edited by J. Laane, M. Dakkouri, B. van der Vecken, and H. Oberhammer (Kluwer, Dordrecht)
-
W. D. Alien, A. L. L. East, and A. G. Császár, in Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Vecken, and H. Oberhammer (Kluwer, Dordrecht, 1993), p. 343.
-
(1993)
Structures and Conformations of Non-rigid Molecules
, pp. 343
-
-
Alien, W.D.1
East, A.L.L.2
Császár, A.G.3
-
69
-
-
4243905233
-
-
edited by J. Demaison and K. Sarka (Kluwer, Dordrecht)
-
A. G. Császár, G. Tarczay, M. L. Leininger, O. L. Polyansky, and W. D. Allen, in Spectroscopy from Space, edited by J. Demaison and K. Sarka (Kluwer, Dordrecht, 2001), p. 317.
-
(2001)
Spectroscopy from Space
, pp. 317
-
-
Császár, A.G.1
Tarczay, G.2
Leininger, M.L.3
Polyansky, O.L.4
Allen, W.D.5
-
71
-
-
0037495997
-
-
J. M. Gonzales, C. Pak, R. S. Cox, W. D. Allen, G. Tarczay, and A. G. Császár, Chem.-Eur. J. 9, 2173 (2003).
-
(2003)
Chem.-Eur. J.
, vol.9
, pp. 2173
-
-
Gonzales, J.M.1
Pak, C.2
Cox, R.S.3
Allen, W.D.4
Tarczay, G.5
Császár, A.G.6
-
74
-
-
36549101422
-
-
G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 2881
-
-
Scuseria, G.E.1
Scheiner, A.C.2
Lee, T.J.3
Rice, J.E.4
Schaefer, H.F.5
-
77
-
-
0006244148
-
-
K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
78
-
-
0000830037
-
-
J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 182, 207 (1991).
-
(1991)
Chem. Phys. Lett.
, vol.182
, pp. 207
-
-
Gauss, J.1
Lauderdale, W.J.2
Stanton, J.F.3
Watts, J.D.4
Bartlett, R.J.5
-
79
-
-
85045822333
-
-
R. J. Bartlett, J. D. Watts, S. A. Kucharski. and J. Noga, Chem. Phys. Lett. 167, 609 (1990).
-
(1990)
Chem. Phys. Lett.
, vol.167
, pp. 609
-
-
Bartlett, R.J.1
Watts, J.D.2
Kucharski, S.A.3
Noga, J.4
-
80
-
-
45149135930
-
-
R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
-
(1990)
Chem. Phys. Lett.
, vol.165
, pp. 513
-
-
Bartlett, R.J.1
Watts, J.D.2
Kucharski, S.A.3
Noga, J.4
-
82
-
-
2742511477
-
-
R. A. King, W. D. Allen, B. Ma, and H. F. Schaefer, Faraday Discuss. 110, 23 (1998).
-
(1998)
Faraday Discuss.
, vol.110
, pp. 23
-
-
King, R.A.1
Allen, W.D.2
Ma, B.3
Schaefer, H.F.4
-
85
-
-
9744287212
-
-
note
-
ACESII; J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
-
-
-
-
90
-
-
85001790459
-
-
See EPAPS Document No. E-JCPSA6-121-308436 for supplementary coupled-cluster diagnostics, focal point tables, vibrational frequencies, and IR intensities. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
-
EPAPS Homepage
-
-
-
93
-
-
0002660075
-
-
W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 187, 21 (1991).
-
(1991)
Chem. Phys. Lett.
, vol.187
, pp. 21
-
-
Lauderdale, W.J.1
Stanton, J.F.2
Gauss, J.3
Watts, J.D.4
Bartlett, R.J.5
-
94
-
-
0001319487
-
-
P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett. 186, 130 (1991).
-
(1991)
Chem. Phys. Lett.
, vol.186
, pp. 130
-
-
Knowles, P.J.1
Andrews, J.S.2
Amos, R.D.3
Handy, N.C.4
Pople, J.A.5
-
97
-
-
9744271978
-
-
C. L. Janssen, I. B. Nielson, M. L. Leininger, E. T. Seidl, and M. E. Colvin. MPQC2.1.4 (Sandia National Laboratories, Livermore, CA, 2002)
-
C. L. Janssen, I. B. Nielson, M. L. Leininger, E. T. Seidl, and M. E. Colvin. MPQC2.1.4 (Sandia National Laboratories, Livermore, CA, 2002).
-
-
-
-
99
-
-
0000724478
-
-
T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 9639
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
100
-
-
1642520510
-
-
W. J. Hehre, R. Ditchfield, L. Radom, and J. A. Pople, J. Am. Chem. Soc. 92. 4796 (1970).
-
(1970)
J. Am. Chem. Soc.
, vol.92
, pp. 4796
-
-
Hehre, W.J.1
Ditchfield, R.2
Radom, L.3
Pople, J.A.4
-
110
-
-
0035841892
-
-
G. Tarczay, A. G. Császár, W. Klopper, and H. M. Quiney, Mol. Phys. 99, 1769 (2001).
-
(2001)
Mol. Phys.
, vol.99
, pp. 1769
-
-
Tarczay, G.1
Császár, A.G.2
Klopper, W.3
Quiney, H.M.4
-
113
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh. PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.9 (Gaussian, Inc., Pittsburgh. PA, 1998).
-
(1998)
GAUSSIAN 98, Revision A.9
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
114
-
-
9744251834
-
-
note
-
3, respectively.
-
-
-
-
117
-
-
0001866645
-
-
edited by J. G. Zabolitzky, M. de Llano, M. Fortes, and J. W. Clark (Springer, Berlin)
-
D. M. Ceperley, in Recent Progress in Many-Body Theories, edited by J. G. Zabolitzky, M. de Llano, M. Fortes, and J. W. Clark (Springer, Berlin, 1981). p. 262.
-
(1981)
Recent Progress in Many-body Theories
, pp. 262
-
-
Ceperley, D.M.1
-
119
-
-
0000566681
-
-
P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982).
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 5593
-
-
Reynolds, P.J.1
Ceperley, D.M.2
Alder, B.J.3
Lester Jr., W.A.4
-
120
-
-
0003981415
-
-
edited by K. B. Lipkowitz and D. B. Boyd (Wiley, New York)
-
J. B. Anderson, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (Wiley, New York, 1999), Vol. 13, p. 119.
-
(1999)
Reviews in Computational Chemistry
, vol.13
, pp. 119
-
-
Anderson, J.B.1
-
121
-
-
33744598767
-
-
K. Raghavachari, D. L. Strout, G. K. Odom, G. E. Scuseria, J. A. Pople. B. G. Johnson, and P. M. W. Gill, Chem. Phys. Lett. 214, 357 (1993).
-
(1993)
Chem. Phys. Lett.
, vol.214
, pp. 357
-
-
Raghavachari, K.1
Strout, D.L.2
Odom, G.K.3
Scuseria, G.E.4
Pople, J.A.5
Johnson, B.G.6
Gill, P.M.W.7
-
125
-
-
9744264268
-
-
note
-
-1.
-
-
-
-
126
-
-
0003980212
-
The chemkin thermodynamic data base
-
UC-4, Sandia National Laboratories, Livermore, CA
-
R. J. Kee, F. M. Rupley, and J. A. Miller, The Chemkin Thermodynamic Data Base, Sandia Technical Report SAND87-8215B, UC-4, Sandia National Laboratories, Livermore, CA (1994).
-
(1994)
Sandia Technical Report
, vol.SAND87-8215B
-
-
Kee, R.J.1
Rupley, F.M.2
Miller, J.A.3
-
131
-
-
0003878179
-
-
Hemisphere, New York
-
L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989).
-
(1989)
Thermodynamic Properties of Individual Substances, 4th Ed.
-
-
Gurvich, L.V.1
Veyts, I.V.2
Alcock, C.B.3
-
132
-
-
0003456091
-
-
Thermodynamics Research Center, College Station, TX
-
M. Frenkel, K. N. Marsh, R. C. Wilhoit, G. J. Kabo, and G. N. Roganov, Thermodynamics of Organic Compounds in the Gas State (Thermodynamics Research Center, College Station, TX. 1994).
-
(1994)
Thermodynamics of Organic Compounds in the Gas State
-
-
Frenkel, M.1
Marsh, K.N.2
Wilhoit, R.C.3
Kabo, G.J.4
Roganov, G.N.5
|