-
2
-
-
4244157162
-
-
Decurtins S., Gütlich P., Köhler C.P., Spering H., and Hauser A. Chem. Phys. Lett. 105 (1984) 1
-
(1984)
Chem. Phys. Lett.
, vol.105
, pp. 1
-
-
Decurtins, S.1
Gütlich, P.2
Köhler, C.P.3
Spering, H.4
Hauser, A.5
-
4
-
-
41549102777
-
-
Pitarch López J., Kämpf H., Grunert M., Gütlich P., Heinemann F.W., Prakash R., and Grohmann A. Chem. Commun. (2006) 1718
-
(2006)
Chem. Commun.
, pp. 1718
-
-
Pitarch López, J.1
Kämpf, H.2
Grunert, M.3
Gütlich, P.4
Heinemann, F.W.5
Prakash, R.6
Grohmann, A.7
-
5
-
-
43349098038
-
-
H. Kämpf, A. Grohmann, manuscript in preparation.
-
H. Kämpf, A. Grohmann, manuscript in preparation.
-
-
-
-
7
-
-
43349085452
-
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, Gaussian, Inc., Wallingford, CT, 2004.
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford, CT, 2004.
-
-
-
-
8
-
-
2942587236
-
-
Fouqueau A., Mer S., Casida M.E., Lawson Daku L.M., Hauser A., Mineva T., and Neese F. J. Chem. Phys. 120 (2004) 9473
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9473
-
-
Fouqueau, A.1
Mer, S.2
Casida, M.E.3
Lawson Daku, L.M.4
Hauser, A.5
Mineva, T.6
Neese, F.7
-
9
-
-
23044490810
-
-
Fouqueau A., Casida M.E., Lawson Daku L.M., Hauser A., and Neese F. J. Chem. Phys. 120 (2004) 044110
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 044110
-
-
Fouqueau, A.1
Casida, M.E.2
Lawson Daku, L.M.3
Hauser, A.4
Neese, F.5
-
10
-
-
23344449621
-
-
Ganzenmüller G., Berkaine N., Fouqueau A., Casida M.E., and Reiher M. J. Chem. Phys. 122 (2005) 234321
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 234321
-
-
Ganzenmüller, G.1
Berkaine, N.2
Fouqueau, A.3
Casida, M.E.4
Reiher, M.5
-
27
-
-
43349090280
-
-
note
-
All unrestricted calculations reported here were done with annihilation of the next-highest spin component during the SCF procedure; the final spin contamination was very small.
-
-
-
-
28
-
-
0037122243
-
-
Pitarch López J., Heinemann F.W., Prakash R., Hess B.A., Horner O., Jeandey C., Oddou J.-L., Latour J.-M., and Grohmann A. Chem. Eur. 8 (2002) 5709
-
(2002)
Chem. Eur.
, vol.8
, pp. 5709
-
-
Pitarch López, J.1
Heinemann, F.W.2
Prakash, R.3
Hess, B.A.4
Horner, O.5
Jeandey, C.6
Oddou, J.-L.7
Latour, J.-M.8
Grohmann, A.9
-
29
-
-
43349092409
-
-
note
-
ax would be necessary.
-
-
-
-
30
-
-
34248197400
-
-
Schwarze Th., Müller H., Dosche C., Klamroth T., Mickler W., Kelling A., Löhmannsröben H.-G., Saalfrank P., and Holdt H.-J. Angew. Chem. Int. Ed. 46 (2007) 1671
-
(2007)
Angew. Chem. Int. Ed.
, vol.46
, pp. 1671
-
-
Schwarze, Th.1
Müller, H.2
Dosche, C.3
Klamroth, T.4
Mickler, W.5
Kelling, A.6
Löhmannsröben, H.-G.7
Saalfrank, P.8
Holdt, H.-J.9
-
31
-
-
28544448728
-
-
and references therein
-
Dreuw A., and Head-Gordon M. Chem. Rev. 105 (2005) 4009 and references therein
-
(2005)
Chem. Rev.
, vol.105
, pp. 4009
-
-
Dreuw, A.1
Head-Gordon, M.2
|