-
1
-
-
0033568649
-
Rapid reduction of nitric oxide to dinitrogen by zirconium(II): Kinetic studies on a reaction controlled by gas-liquid transport
-
K. McNeill, R.G. Bergman, Rapid reduction of nitric oxide to dinitrogen by zirconium(II): Kinetic studies on a reaction controlled by gas-liquid transport, J. Am. Chem. Soc. 121 (36) (1999) 8260.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, Issue.36
, pp. 8260
-
-
McNeill, K.1
Bergman, R.G.2
-
3
-
-
0011934986
-
2NO potential energy surface explored with high level ab initio and density functional theory methods
-
submitted for publication
-
2NO potential energy surface explored with high level ab initio and density functional theory methods. Chem. Phys., submitted for publication.
-
Chem. Phys.
-
-
Jalbout, A.F.1
-
4
-
-
0036579210
-
2(II) mechanism. A combined density functional theory and ab initio study
-
in press
-
2(II) mechanism. A combined density functional theory and ab initio study, Pol. J. Chem. (2002) in press.
-
(2002)
Pol. J. Chem.
-
-
Jalbout, A.F.1
-
5
-
-
0004133516
-
-
Gaussian Inc., Pittsburgh, PA
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. AI-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUS-SIAN98 Revision A.7, Gaussian Inc., Pittsburgh, PA, 1998.
-
(1998)
GAUS-SIAN98 Revision A.7
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, 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.44
AI-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
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
6
-
-
0038269037
-
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
-
J.W. Ochterski, G.A. Petersson, J.A. Montgomery Jr., A complete basis set model chemistry. V. Extensions to six or more heavy atoms, J. Chem. Phys. 104 (1996) 2598.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 2598
-
-
Ochterski, J.W.1
Petersson, G.A.2
Montgomery J.A., Jr.3
-
7
-
-
2342430094
-
New developments in molecular orbital theory
-
C.C.J. Roothan, New developments in molecular orbital theory, Rev. Mod. Phys. 23 (1951) 69.
-
(1951)
Rev. Mod. Phys.
, vol.23
, pp. 69
-
-
Roothan, C.C.J.1
-
8
-
-
0000949944
-
Analytic MP2 frequencies without fifth order storage: Theory and application to bifurcated hydrogen bonds in the water hexamer
-
M. Head-Gordon, T. Head-Gordon, Analytic MP2 frequencies without fifth order storage: Theory and application to bifurcated hydrogen bonds in the water hexamer, Chem. Phys. Lett. 220 (1994) 122.
-
(1994)
Chem. Phys. Lett.
, vol.220
, pp. 122
-
-
Head-Gordon, M.1
Head-Gordon, T.2
-
9
-
-
0000189651
-
Density-functional thermochemistry, III. The role or exact exchange
-
A.D. Becke, Density-functional thermochemistry, III. The role or exact exchange, J. Chem. Phys. 98 (1993) 5648.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
10
-
-
77956779984
-
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
-
A.D. Becke, Density-functional thermochemistry. I. The effect of the exchange-only gradient correction, J. Chem. Phys. 96 (1992) 2155.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2155
-
-
Becke, A.D.1
-
11
-
-
0003422992
-
-
Gaussian Inc, Pittsburgh, PA
-
J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, Second ed., Gaussian Inc, Pittsburgh, PA, 1996.
-
(1996)
Exploring Chemistry with Electronic Structure Methods, Second Ed.
-
-
Foresman, J.B.1
Frisch, Æ.2
-
12
-
-
0011965382
-
The CIOOCI torsional potential. A theoretical analysis. Special Issue of the 10th annual conference on current trends in computational chemistry
-
in press
-
A.F. Jalbout, The CIOOCI torsional potential. A theoretical analysis. Special Issue of the 10th annual conference on current trends in computational chemistry, J. Mol. Struct. (Theochem) (2002) in press.
-
(2002)
J. Mol. Struct. (Theochem)
-
-
Jalbout, A.F.1
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