-
1
-
-
84873055189
-
-
Wiley Interscience, New York
-
(a) W. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley Interscience, New York, 1986.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
2
-
-
0003981415
-
-
K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, Chapter 1
-
(b) D. Feller, E.R. Davidson, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 1, VCH, 1990, Chapter 1.
-
(1990)
Reviews in Computational Chemistry
, vol.1
-
-
Feller, D.1
Davidson, E.R.2
-
3
-
-
0003055536
-
-
K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, Chapter 2
-
(a) J.J.P. Stewart, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 1, VCH, 1990, Chapter 2.
-
(1990)
Reviews in Computational Chemistry
, vol.1
-
-
Stewart, J.J.P.1
-
4
-
-
0000474420
-
-
K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, Chapter 8
-
(b) M.C. Zerner, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 2, VCH, 1991, Chapter 8.
-
(1991)
Reviews in Computational Chemistry
, vol.2
-
-
Zerner, M.C.1
-
5
-
-
0002647913
-
-
K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, Chapter 3
-
J.P. Bowen, N.L. Allinger, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 2, VCH, 1991, Chapter 3.
-
(1991)
Reviews in Computational Chemistry
, vol.2
-
-
Bowen, J.P.1
Allinger, N.L.2
-
8
-
-
0842341771
-
-
(b) M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
9
-
-
0004193646
-
-
Revision 2, © Fujitsu Ltd.
-
Calculations were carried out using MOPAC 93, Revision 2, © Fujitsu Ltd., 1993.
-
(1993)
MOPAC 93
-
-
-
10
-
-
30244473209
-
-
K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, Chapter 1
-
J. Cioslowski, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 4, VCH, 1993, Chapter 1.
-
(1993)
Reviews in Computational Chemistry
, vol.4
-
-
Cioslowski, J.1
-
11
-
-
0345449191
-
-
Version of MM2 implemented © Columbia University
-
Version of MM2 implemented in MACROMODEL, version 5.0, © Columbia University, 1995.
-
(1995)
MACROMODEL, Version 5.0
-
-
-
12
-
-
85033103893
-
-
Revision B.3, Gaussian Inc., Pittsburgh, PA
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.C. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andreas, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision B.3, Gaussian Inc., Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN
, vol.94
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.C.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andreas, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
D.j, F.24
Binkley, J.S.25
Defrees, D.J.26
Baker, J.27
Stewart, J.J.P.28
Head-Gordon, M.29
Gonzalez, C.30
Pople, J.A.31
more..
-
13
-
-
0001772690
-
-
K.B. Lipkowitz, D.B. Boyd (Eds.), Chapter 3
-
(a) U. Dinur, A.T. Hagler, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 2, VCH, 1991, Chapter 3.
-
(1991)
Reviews in Computational Chemistry
, vol.2
-
-
Dinur, U.1
Hagler, A.T.2
-
16
-
-
0342310826
-
-
Earlier ab initio calculations at the HF level gave results that were clearly at odds with experiment. See for example: B.A. Levi, E.S. Blurock, W.J. Hehre, J. Am. Chem. Soc. 101 (1979) 5537.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 5537
-
-
Levi, B.A.1
Blurock, E.S.2
Hehre, W.J.3
-
21
-
-
0001387428
-
-
(b) M. Saunders, K.E. Laidig, K.B. Wiberg, P.v.R. Schleyer, J. Am. Chem. Soc. 110 (1988) 7652.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 7652
-
-
Saunders, M.1
Laidig, K.E.2
Wiberg, K.B.3
Schleyer, P.V.R.4
-
23
-
-
85033123936
-
-
M.T. Bowers (Ed.), Academic Press, New York, 1979, Chapter 9
-
(b) D.H. Aue, M.T. Bowers, in: M.T. Bowers (Ed.), Gas Phase Ion Chemistry, vol. 2, Academic Press, New York, 1979, Chapter 9.
-
Gas Phase Ion Chemistry
, vol.2
-
-
Aue, D.H.1
Bowers, M.T.2
-
27
-
-
0001621716
-
-
and references cited therein
-
K. Jug, E. Fasold, J. Am. Chem. Soc. 109 (1987) 2263, and references cited therein.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 2263
-
-
Jug, K.1
Fasold, E.2
-
28
-
-
0000899684
-
-
J. Almloff, T.H. Fischer, P.G. Gassman, A. Ghosh, M. Haser, J. Phys. Chem. 97 (1993) 10964.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10964
-
-
Almloff, J.1
Fischer, T.H.2
Gassman, P.G.3
Ghosh, A.4
Haser, M.5
-
33
-
-
84990166292
-
-
(b) M. Schlabach, H. Rumpel, H.-H. Limbach, Angew. Chem., Int. Ed. Engl. 28 (1989) 76.
-
(1989)
Angew. Chem., Int. Ed. Engl.
, vol.28
, pp. 76
-
-
Schlabach, M.1
Rumpel, H.2
Limbach, H.-H.3
-
34
-
-
0001407942
-
-
T.J. Butenhoff, R.S. Chuck, H.-H. Limbach, C.B. Moore, J. Phys. Chem. 94 (1990) 7847.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 7847
-
-
Butenhoff, T.J.1
Chuck, R.S.2
Limbach, H.-H.3
Moore, C.B.4
-
43
-
-
0003495886
-
-
Academic Press, New York
-
O. Olabisi, L.M. Robeson, M.T. Shaw, Polymer-Polymer Miscibility, Academic Press, New York, 1979.
-
(1979)
Polymer-polymer Miscibility
-
-
Olabisi, O.1
Robeson, L.M.2
Shaw, M.T.3
-
46
-
-
0024050471
-
-
E. Lemieux, R.E. Prud'homme, R. Forte, R. Jerome, P. Teyssie, Macromolecules 21 (1988) 2148.
-
(1988)
Macromolecules
, vol.21
, pp. 2148
-
-
Lemieux, E.1
Prud'homme, R.E.2
Forte, R.3
Jerome, R.4
Teyssie, P.5
-
49
-
-
85033105975
-
-
AFOSR-TR-0072; Order No. AD-A290903, Gov. Rep. Announce. Index (U.S.)
-
(a) A.J. Holder, AFOSR-TR-0072; Order No. AD-A290903, Gov. Rep. Announce. Index (U.S.) 95 (1995).
-
(1995)
, vol.95
-
-
Holder, A.J.1
-
50
-
-
85033112274
-
-
Chicago, IL, 20-24 August, COMP-113
-
(b) A.J. Holder, Book of Abstracts, 210th ACS National Meeting, Chicago, IL, 20-24 August, 1995, COMP-113.
-
(1995)
Book of Abstracts, 210th ACS National Meeting
-
-
Holder, A.J.1
-
53
-
-
0029248338
-
-
(b) J.W. Storer, D.J. Giesen, C.J. Cramer, D.G. Truhlar, J. Comput.-Aided Mol. Des. 9 (1995) 87.
-
(1995)
J. Comput.-Aided Mol. Des.
, vol.9
, pp. 87
-
-
Storer, J.W.1
Giesen, D.J.2
Cramer, C.J.3
Truhlar, D.G.4
-
54
-
-
0002522655
-
-
K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, Chapter 1
-
C.J. Cramer, D.G. Truhlar, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 6, VCH, 1995, Chapter 1.
-
(1995)
Reviews in Computational Chemistry
, vol.6
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
59
-
-
85033125685
-
-
New Orleans, LA, 24-28 March, COMP-141
-
J.J.P. Stewart, Book of Abstracts, 211th ACS National Meeting, New Orleans, LA, 24-28 March, 1996, COMP-141.
-
(1996)
Book of Abstracts, 211th Acs National Meeting
-
-
Stewart, J.J.P.1
|