-
1
-
-
0035793355
-
-
Li, X.; Kuznetsov, A. E.; Zhang, H.-F.; Boldyrev, A. I.; Wang, L.-S. Science 2001, 291, 859.
-
(2001)
Science
, vol.291
, pp. 859
-
-
Li, X.1
Kuznetsov, A.E.2
Zhang, H.-F.3
Boldyrev, A.I.4
Wang, L.-S.5
-
7
-
-
0000446410
-
-
Fleischer, U.; Kutzelnigg, W.; Lazzeretti, P.; Mühlenkamp, V. J. Am. Chem. Soc. 1994, 116, 5298.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 5298
-
-
Fleischer, U.1
Kutzelnigg, W.2
Lazzeretti, P.3
Mühlenkamp, V.4
-
13
-
-
0006244148
-
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
14
-
-
45149135930
-
-
Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 165, 513.
-
(1990)
Chem. Phys. Lett.
, vol.165
, pp. 513
-
-
Bartlett, R.J.1
Watts, J.D.2
Kucharski, S.A.3
Noga, J.4
-
15
-
-
11744305193
-
-
Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hinton, J.F.2
Pulay, P.3
-
23
-
-
0039209924
-
-
Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5829
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
24
-
-
26344435738
-
-
Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
25
-
-
0003244616
-
Relativistic Pseudopotential Calculations, 1993-June 1999
-
Specialist Periodical Reports; Royal Society of Chemistry: Cambridge
-
Pyykkö, P.; Stoll, H. Relativistic Pseudopotential Calculations, 1993-June 1999. Chemical Modelling: Applications and Theory; Specialist Periodical Reports; Royal Society of Chemistry: Cambridge, 2000; pp 239-305.
-
(2000)
Chemical Modelling: Applications and Theory
, pp. 239-305
-
-
Pyykkö, P.1
Stoll, H.2
-
27
-
-
84990669584
-
-
Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. Int. J. Quantum Chem., Quantum Chem. Symp. 1992, 26, 879.
-
(1992)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.26
, pp. 879
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Lauderdale, W.J.4
Bartlett, R.J.5
-
28
-
-
0042201993
-
-
an ab initio program system includes modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property integral code of P. R. Taylor
-
Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACESII, an ab initio program system includes modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property integral code of P. R. Taylor.
-
ACESII
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Lauderdale, W.J.4
Bartlett, R.J.5
-
29
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel. H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, 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 Jr., 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
Al-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..
-
30
-
-
4243539377
-
-
Ahlrichs, R.; Bär. M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
31
-
-
0001242018
-
-
Wilson, A. K.; Woon, D. E.; Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 1999, 110, 7667.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 7667
-
-
Wilson, A.K.1
Woon, D.E.2
Peterson, K.A.3
Dunning Jr., T.H.4
-
32
-
-
0033179022
-
-
Pyykkö, P.; Straka, M.; Tamm, T. Phys. Chem. Chem. Phys. 1999, 1, 3441.
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 3441
-
-
Pyykkö, P.1
Straka, M.2
Tamm, T.3
-
36
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
37
-
-
33750985707
-
-
Python Software Foundation, http://www.python.org/.
-
-
-
-
38
-
-
0011190497
-
-
von Ragué Schleyer, P.; Maerker, C.; Dransfeld, A.; Jiao, H.; van Eikema Hommes, N. J. R. J. Am. Chem. Soc. 1996, 118, 6317.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6317
-
-
Von Ragué Schleyer, P.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Van Eikema Hommes, N.J.R.5
-
39
-
-
0030457576
-
-
Subramanian, G.; von Ragué Schleyer, P.; Jiao, H., Angew. Chem., Int. Ed. Engl. 1996, 35, 2638.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 2638
-
-
Subramanian, G.1
Von Ragué Schleyer, P.2
Jiao, H.3
-
41
-
-
0035907077
-
-
Li, X.; Zhang, H.-F.; Wang, L.-S.; Kuznetsov, A. E.; Cannon, N. A.; Boldyrev, A. I. Angew. Chem., Int. Ed. 2001, 40, 1867.
-
(2001)
Angew. Chem., Int. Ed.
, vol.40
, pp. 1867
-
-
Li, X.1
Zhang, H.-F.2
Wang, L.-S.3
Kuznetsov, A.E.4
Cannon, N.A.5
Boldyrev, A.I.6
-
42
-
-
0002548505
-
-
Fowler, P. W.; Havenith, R. W. A.; Steiner, E. Chem. Phys. Lett. 2001, 342, 85.
-
(2001)
Chem. Phys. Lett.
, vol.342
, pp. 85
-
-
Fowler, P.W.1
Havenith, R.W.A.2
Steiner, E.3
|