-
7
-
-
0001007418
-
Theoretical study of excimers in crystals of flexible conjugated molecules. Excimer formation and photodimerization in crystalline 1,4-diphenylbutadiene
-
in this work, an SCF computation of excimer properties in a bounded lattice was used as a criterion
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 5679-5684
-
-
Warshel, A.1
Shakked, Z.2
-
10
-
-
0020799931
-
The calculation of molecular volumes and the use of volume analysis in the investigation of structured media and of solid-state organic reactivity
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 5220-5225
-
-
Gavezzotti, A.1
-
12
-
-
0001141559
-
Photochemistry in a box. Photochemical reactions of molecules entrapped in crystal lattices. Mechanistic and exploratory organic photochemistry
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 7974-7989
-
-
Zimmerman, H.E.1
Zuraw, M.J.2
-
14
-
-
0001054691
-
A general predictor for photoreactivity in crystal lattices: Molecular mechanics in crystalline media and lock and key control; reaction examples
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 9757-9758
-
-
Zimmerman, H.E.1
Zhu, Z.2
-
15
-
-
0001356866
-
General theoretical treatments of solid-state photochemical rearrangements and a variety of contrasting crystal versus solution photochemistry
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5245-5262
-
-
Zimmerman, H.E.1
Zhu, Z.2
-
21
-
-
0031010129
-
Photochemistry in crystalline cage. Control of the type-B bicyclic reaction course: Mechanistic and exploratory organic photochemistry
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 3677-3690
-
-
Zimmerman, H.E.1
Sebek, P.2
-
23
-
-
0000475605
-
A new approach to mechanistic organic photochemistry
-
Noyes, A., Jr., Hammond, G. S. J., Pitts, N., Jr., Eds.; Interscience: New York
-
(1963)
Advances in Photochemistry
, vol.1
, pp. 183-208
-
-
Zimmerman, H.E.1
-
26
-
-
0033817844
-
Experimental and theoretical host-guest photochemistry; Control of reactivity with host variation and theoretical treatment with a stress shaped reaction cavity; mechanistic and exploratory organic photochemistry
-
(2000)
Tetrahedron
, vol.56
, pp. 6821-5831
-
-
Zimmerman, H.E.1
Alabugin, I.V.2
Smolenskaya, V.N.3
-
27
-
-
84986527758
-
IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1170-1179
-
-
Maseras, F.1
Morokuma, K.2
-
29
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh PA
-
(1998)
Gaussian 98, Revision A.6
-
-
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 Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Millam, J.M.11
Daniels, A.D.12
Kudin, K.N.13
Strain, M.C.14
Farkas, O.15
Tomasi, J.16
Barone, V.17
Cossi, M.18
Cammi, R.19
Mennucci, B.20
Pomelli, C.21
Adamo, C.22
Clifford, C.23
Ochterski, J.24
Petersson, G.A.25
Ayala, P.Y.26
Cui, Q.27
Morokuma, K.28
Malick, D.K.29
Rabuck, A.D.30
Raghavachari, K.31
Foresman, J.B.32
Cioslowski, J.33
Ortiz, J.V.34
Stefanov, B.B.35
Liu, G.36
Liashenko, A.37
Piskorz, P.38
Komaromi, I.39
Gomperts, R.40
Martin, R.L.41
Fox, D.J.42
Keith, T.43
Al-Laham, M.A.44
Peng, C.Y.45
Nanayakkara, A.46
Gonzalez, C.47
Challacombe, M.48
Gill, P.M.W.49
Johnson, B.50
Chen, W.51
Wong, M.W.52
Andres, J.L.53
Gonzalez, C.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
30
-
-
0008482793
-
-
note
-
-
-
-
32
-
-
0008523652
-
-
note
-
-
-
-
35
-
-
0008448591
-
-
note
-
-
-
-
36
-
-
0008519213
-
-
note
-
-
-
|