-
14
-
-
85112939393
-
-
S.P.A. Sauer M.J. Packer P.R. Bunker P. Jensen The Ab Initio Calculation of Molecular Properties other than the Potential Energy Surface, Computational Molecular Spectroscopy 2000 Wiley London 221
-
(2000)
, pp. 221
-
-
Sauer, S.P.A.1
Packer, M.J.2
-
17
-
-
85112902527
-
-
G.A. Webb, ed., Specialist Periodical Reports, Nuclear Magnetic Resonance , Vols. 28–31, Chapters on applications of spin–spin couplings, The Royal Society of Chemistry, Cambridge, UK, 1999–2002
-
-
-
-
20
-
-
85112911383
-
-
A. Wu and D. Cremer, J. Am. Chem. Soc. (in press)
-
-
-
-
34
-
-
0000430899
-
-
A. Castillo G. Barea M.A. Esteruelas F.J. Lahoz A. LLedós F. Maseras J. Modrego E. Oñate L.A. Oro N. Ruiz E. Solá Inorg. Chem. 38 1999 1814
-
(1999)
Inorg. Chem.
, vol.38
, pp. 1814
-
-
Castillo, A.1
Barea, G.2
Esteruelas, M.A.3
Lahoz, F.J.4
LLedós, A.5
Maseras, F.6
Modrego, J.7
Oñate, E.8
Oro, L.A.9
Ruiz, N.10
Solá, E.11
-
36
-
-
85112884959
-
-
J.A. Pople, J.J.W. McIver and N.S. Ostlund, J. Chem. Phys. , 1968, 49 , 2960 and 2965
-
-
-
-
45
-
-
85112884346
-
-
ACES II program, J.F. Stanton, J. Gauss, J.D. Watts, M. Nooijen, N. Oliphant, S.A. Perera, P.G. Szalay, W.J. Lauderdale, S.R. Gwaltney, S. Beck, A. Balkova, D.E. Bernholdt, K.-K. Baeck, P. Tozyczko, H. Sekino, C. Huber, and R.J. Bartlett. University of Florida, http://www.qtp.ufl.edu/Aces2/
-
-
-
-
46
-
-
85112937012
-
-
T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K.L. Bak, V. Bakken, O. Christiansen, P. Dahle, E.K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T. Saue, P.R. Taylor and O. Vahtras, DALTON, an electronic structure program. http://www.sdsc.edu/dalton/manual/
-
-
-
-
51
-
-
85112936583
-
-
J.E. Peralta, G.E. Scuseria, J.R. Cheeseman and M.J. Frisch, Chem. Phys. Lett. , 2003, 375 , 452
-
-
-
-
59
-
-
85112958828
-
-
J. Autschbach and T. Ziegler, Encyclopedia of NMR , D. M Grant and R.K. Harris, eds., Supplementary Volume, John Wiley & Sons, Ltd, London, 2002, 306
-
-
-
-
67
-
-
85112934755
-
-
V.G. Malkin, O.L. Malkina, L.A. Eriksson and D.R. Salahub, Theoretical and Computational Chemistry , Vol. 1, Density Functional Calculations , P. Politzer and J.M. Seminario, eds., Elsevier, Amsterdam, 1994
-
-
-
-
81
-
-
85112875358
-
-
Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., 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, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople
-
-
-
-
93
-
-
0032483725
-
-
B. Bose S. Zhao R. Stenutz F. Cloran P.B. Bondo G. Bondo B. Hertz I. Charmichael A.S. Serianni J. Am. Chem. Soc. 120 1998 11158
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 11158
-
-
Bose, B.1
Zhao, S.2
Stenutz, R.3
Cloran, F.4
Bondo, P.B.5
Bondo, G.6
Hertz, B.7
Charmichael, I.8
Serianni, A.S.9
-
99
-
-
85112879433
-
-
ADF 1999.02, Theoretical Chemistry, Vrije Universiteit, Amsterdam, http://www.scm.com
-
-
-
-
117
-
-
37049074272
-
-
P. Lazzeretti M. Malagoli R. Zanasi E.W. Della I.J. Lochert C.G. Giribet M.C. Ruiz de Azúa R.H. Contreras J. Chem. Soc. Faraday Trans. 91 1995 4031
-
(1995)
J. Chem. Soc. Faraday Trans.
, vol.91
, pp. 4031
-
-
Lazzeretti, P.1
Malagoli, M.2
Zanasi, R.3
Della, E.W.4
Lochert, I.J.5
Giribet, C.G.6
Ruiz de Azúa, M.C.7
Contreras, R.H.8
-
122
-
-
85112935769
-
-
D.G. de Kowalewski, V.J. Kowalewski, G. Eskuche and R.H. Contreras, to be published
-
-
-
-
125
-
-
85112903740
-
-
A. Soncini and P. Lazzeretti, J. Chem. Phys. , 2003, 118 , 7165
-
-
-
-
126
-
-
85112907115
-
-
A. Soncini and P. Lazzeretti, J. Chem. Phys. , 2003, 119 , 1343
-
-
-
-
128
-
-
85112947067
-
-
A. Wu, J. Gräfenstein and D. Cremer, J. Phys. Chem. A, submitted for publication
-
-
-
-
129
-
-
85112930079
-
-
A. Wu and D. Cremer, Phys. Chem. Chem. Phys. , 2003, 107 , 7043
-
-
-
-
130
-
-
0034600286
-
-
F.B. Mallory C.W. Mallory K.E. Butler M.B. Lewis A.Q. Xia E.D. Luzik L.E. Fredenburgh Jr., M.M. Ramanjulu Q.N. Va M.M. Francl D.A. Freed C.C. Wray C. Hann M. Nerz-Stormes P.J. Carroll L.E. Chirlian J. Am. Chem. Soc. 122 2000 4108
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 4108
-
-
Mallory, F.B.1
Mallory, C.W.2
Butler, K.E.3
Lewis, M.B.4
Xia, A.Q.5
Luzik, E.D.6
Fredenburgh, L.E.7
Ramanjulu, M.M.8
Va, Q.N.9
Francl, M.M.10
Freed, D.A.11
Wray, C.C.12
Hann, C.13
Nerz-Stormes, M.14
Carroll, P.J.15
Chirlian, L.E.16
-
144
-
-
85112951181
-
-
G. Náray-Szabó S. Scheiner Molecular Interactions. From an der Waals to Strongly Bound Complexes 1997 Wiley New York
-
(1997)
-
-
Náray-Szabó, G.1
-
146
-
-
85112877740
-
-
R.F.W. Bader Atoms in Molecules—A Quantum Theory 1990 Clarendon Press Oxford
-
(1990)
-
-
Bader, R.F.W.1
-
161
-
-
33748821622
-
-
C. Vizioli M.C. Ruiz de Azúa C.G. Giribet R.H. Contreras L. Turi J.J. Dannenberg I.D. Rae J.A. Weigold M. Malagoli R. Zanasi P. Lazzeretti J. Phys. Chem. 98 1994 8858
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 8858
-
-
Vizioli, C.1
Ruiz de Azúa, M.C.2
Giribet, C.G.3
Contreras, R.H.4
Turi, L.5
Dannenberg, J.J.6
Rae, I.D.7
Weigold, J.A.8
Malagoli, M.9
Zanasi, R.10
Lazzeretti, P.11
-
169
-
-
33645102812
-
-
I.G. Shenderovich S.N. Smirnov G.S. Denisov V.A. Gindin N.S. Golubev A. Dunger R. Reibke S. Kirpekar S. Malkina H. Limbach Ver. Bunsen-Ges. Phys. Chem. 102 1998 422
-
(1998)
Ver. Bunsen-Ges. Phys. Chem.
, vol.102
, pp. 422
-
-
Shenderovich, I.G.1
Smirnov, S.N.2
Denisov, G.S.3
Gindin, V.A.4
Golubev, N.S.5
Dunger, A.6
Reibke, R.7
Kirpekar, S.8
Malkina, S.9
Limbach, H.10
-
172
-
-
0034722970
-
-
P. Schah-Mohammedi I.G. Shenderovich C. Detering H.-H. Limbach P.M. Tolstoy S.N. Smirnov G.S. Denisov N.S. Golubev J. Am. Chem. Soc. 122 2000 12878
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 12878
-
-
Schah-Mohammedi, P.1
Shenderovich, I.G.2
Detering, C.3
Limbach, H.-H.4
Tolstoy, P.M.5
Smirnov, S.N.6
Denisov, G.S.7
Golubev, N.S.8
-
175
-
-
85112953361
-
-
Unpublished results of this laboratory
-
-
-
-
205
-
-
0032586932
-
-
Y.-X. Wang J. Jacob F. Cordier P. Wingfield S.J. Stahl S. Lee-huang D. Torchia S. Grzesiek J. Biomol. NMR 14 1999 181
-
(1999)
J. Biomol. NMR
, vol.14
, pp. 181
-
-
Wang, Y.-X.1
Jacob, J.2
Cordier, F.3
Wingfield, P.4
Stahl, S.J.5
Lee-huang, S.6
Torchia, D.7
Grzesiek, S.8
-
213
-
-
85112899578
-
-
T. Tuttle, A. Wu, E. Kraka and D. Cremer, J. Am. Chem. Soc. , submitted for publication
-
-
-
-
214
-
-
85112937455
-
-
E. Kraka, J. Grafenstein, J. Gauss, F. Reichel, L. Olsson, Z. Konkoli and D. Cremer, Program package COLOGNE 99 , Goteborg University, Geteborg, 1999
-
-
-
-
217
-
-
0035910453
-
-
R.M. Claramunt D. Sanz S.H. Alarcón M. Pérez-Torralba J. Elguero C. Foces-Foces M. Pietrzsak U. Langer H.-H. Limbach Angew. Chem. Int. Ed. 40 2001 420
-
(2001)
Angew. Chem. Int. Ed.
, vol.40
, pp. 420
-
-
Claramunt, R.M.1
Sanz, D.2
Alarcón, S.H.3
Pérez-Torralba, M.4
Elguero, J.5
Foces-Foces, C.6
Pietrzsak, M.7
Langer, U.8
Limbach, H.-H.9
-
229
-
-
37049090691
-
-
J. Laynez M. Menéndez J.L.S. Velasco A.L. Llamas-Saiz C. Foces-Foce J. Elguero P. Molina M. Alajarín J. Chem. Soc. Perkin Trans. 2 1993 709
-
(1993)
J. Chem. Soc. Perkin Trans.
, vol.2
, pp. 709
-
-
Laynez, J.1
Menéndez, M.2
Velasco, J.L.S.3
Llamas-Saiz, A.L.4
Foces-Foce, C.5
Elguero, J.6
Molina, P.7
Alajarín, M.8
-
231
-
-
85112914232
-
-
W. Schilf, B. Kamieński, T. Dziembowska, Z. Rozwadowski and Szady-Chelmíenecka, J. Mol. Struct. , 2000, 552 , 33
-
-
-
-
251
-
-
84989095892
-
-
G.W. Gribble D.J. Keavy E.R. Olson I.D. Rae A. Staffa T.E. Herr M.B. Ferraro R.H. Contreras Magn. Reson. Chem. 29 1991 422
-
(1991)
Magn. Reson. Chem.
, vol.29
, pp. 422
-
-
Gribble, G.W.1
Keavy, D.J.2
Olson, E.R.3
Rae, I.D.4
Staffa, A.5
Herr, T.E.6
Ferraro, M.B.7
Contreras, R.H.8
-
272
-
-
0031593070
-
-
M.D. Levin S.J. Hamrock P. Kaszynski A.B. Shtarev G.A. Levina B.C. Noll M.E. Ashley R. Newmark G.G.I. Moore J. Michl J. Am. Chem. Soc. 119 1997 12750
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12750
-
-
Levin, M.D.1
Hamrock, S.J.2
Kaszynski, P.3
Shtarev, A.B.4
Levina, G.A.5
Noll, B.C.6
Ashley, M.E.7
Newmark, R.8
Moore, G.G.I.9
Michl, J.10
-
273
-
-
85112940716
-
-
Unpublished results from these Laboratories
-
-
-
-
297
-
-
85112958707
-
-
N. Juranić, V.A. Likić, F.G. Prendergast and S. Macura, J. Am. Chem. Soc ., 1996, 118 , 7859
-
-
-
-
305
-
-
0036158174
-
-
P. Tähtinen J. Sinkkonen K.D. Klika V. Nieminen G. Stájer Z. Szakonyi F. Füllöp K. Pihlaja Chirality 14 2002 187
-
(2002)
Chirality
, vol.14
, pp. 187
-
-
Tähtinen, P.1
Sinkkonen, J.2
Klika, K.D.3
Nieminen, V.4
Stájer, G.5
Szakonyi, Z.6
Füllöp, F.7
Pihlaja, K.8
-
360
-
-
0033546089
-
-
P.G. Goekjian G.-Z. Wu S. Chen L. Zhou M.R. Jirousek J.R. Gillig L.M. Ballas J.T. Dixon J. Org. Chem. 64 1999 4238
-
(1999)
J. Org. Chem.
, vol.64
, pp. 4238
-
-
Goekjian, P.G.1
Wu, G.-Z.2
Chen, S.3
Zhou, L.4
Jirousek, M.R.5
Gillig, J.R.6
Ballas, L.M.7
Dixon, J.T.8
-
371
-
-
85112936282
-
-
K. Kamineska-Trela E. Buncel J.R. Jones Isotopes in physical and Biological Sciences 2 1991 Elsevier Amsterdam 297
-
(1991)
, pp. 297
-
-
Kamineska-Trela, K.1
-
386
-
-
33748821622
-
-
C. Vizioli M.C. Ruiz de Azúa C.G. Giribet R.H. Contreras L. Turi J.J. Dannenberg I.D. Rae J.A. Weigold M. Malagoli R. Zanasi P. Lazzeretti J. Phys. Chem. 98 1994 8858
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 8858
-
-
Vizioli, C.1
Ruiz de Azúa, M.C.2
Giribet, C.G.3
Contreras, R.H.4
Turi, L.5
Dannenberg, J.J.6
Rae, I.D.7
Weigold, J.A.8
Malagoli, M.9
Zanasi, R.10
Lazzeretti, P.11
-
405
-
-
85112946088
-
-
K. Jackowski, Int.J. Mol. Sci. , 2003, 4 , 135
-
-
-
-
415
-
-
85112883799
-
-
P.E. Hansen S. Patai The Chemistry of Double-bonded Functional Groups 1989 Wiley New York
-
(1989)
-
-
Hansen, P.E.1
-
433
-
-
85112929790
-
-
K.B. Aubrecht, B.L. Lucht and D.B. Collum, Organometallics , 1999, 18 , 2981
-
-
-
|