-
1
-
-
0013004607
-
-
Andersson, K.; Malmqvist, P.-Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483-5488
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5483-5488
-
-
Andersson, K.1
Malmqvist, P.-A.2
Roos, B.O.3
Sadlej, A.J.4
Wolinski, K.5
-
2
-
-
36448998619
-
-
Andersson, K.; Malmqvist, P.-Å.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218-1226
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218-1226
-
-
Andersson, K.1
Malmqvist, P.-A.2
Roos, B.O.3
-
3
-
-
49149090180
-
Multiconfigurational perturbation theory: Applications in electronic spectroscopy
-
Eds.; John Wiley & Sons: New York
-
Roos, B. O.; Andersson, K.; Fülscher, M. P.; Malmqvist, P.-Å.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M. Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy. In Advances in Chemical Physics: New Methods in Computational Quantum Mechanics; Prigogine, I.; Rice, S. A., Eds.; John Wiley & Sons: New York, 1996; Vol. 93.
-
(1996)
Advances in Chemical Physics: New Methods in Computational Quantum Mechanics
, vol.93
-
-
Roos, B.O.1
Andersson, K.2
Fülscher, M.P.3
Malmqvist, P.-A.4
Serrano-Andrés, L.5
Pierloot, K.6
Merchán, M.7
Prigogine, I.8
Rice, S.A.9
-
4
-
-
0032557323
-
-
Finley, J.; Malmqvist, P.-Å.; Roos, B. O.; Serrano-Andrés, L. Chem. Phys. Lett. 1998, 288, 299-306
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 299-306
-
-
Finley, J.1
Malmqvist, P.-A.2
Roos, B.O.3
Serrano-Andrés, L.4
-
5
-
-
10844225583
-
-
Christiansen, O.; Koch, H.; Jrgensen, P. Chem. Phys. Lett. 1995, 243, 409-418
-
(1995)
Chem. Phys. Lett.
, vol.243
, pp. 409-418
-
-
Christiansen, O.1
Koch, H.2
Jrgensen, P.3
-
6
-
-
36449002657
-
-
Christiansen, O.; Koch, H.; Jrgensen, P. J. Chem. Phys. 1995, 103, 7429-7441
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 7429-7441
-
-
Christiansen, O.1
Koch, H.2
Jrgensen, P.3
-
7
-
-
0000298163
-
-
Koch, H.; Christiansen, O.; Jrgensen, P.; de Meras, A. M. S.; Helgaker, T. J. Chem. Phys. 1997, 106, 1808-1818
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1808-1818
-
-
Koch, H.1
Christiansen, O.2
Jrgensen, P.3
De Meras, A.M.S.4
Helgaker, T.5
-
12
-
-
0000109748
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063-1079
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1063-1079
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
13
-
-
0001213712
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374-7383
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 7374-7383
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
14
-
-
41949111772
-
-
Schreiber, M.; Silva-Junior, M. R.; Sauer, S. P. A.; Thiel, W. J. Chem. Phys. 2008, 128, 134110/1-25
-
(2008)
J. Chem. Phys.
, vol.128
-
-
Schreiber, M.1
Silva-Junior, M.R.2
Sauer, S.P.A.3
Thiel, W.4
-
15
-
-
51749091946
-
-
Silva-Junior, M. R.; Schreiber, M.; Sauer, S. P. A.; Thiel, W. J. Chem. Phys. 2008, 129, 104103/1-14
-
(2008)
J. Chem. Phys.
, vol.129
-
-
Silva-Junior, M.R.1
Schreiber, M.2
Sauer, S.P.A.3
Thiel, W.4
-
16
-
-
65349131481
-
-
Sauer, S. P. A.; Schreiber, M.; Silva-Junior, M. R.; Thiel, W. J. Chem. Theory Comput. 2009, 5, 555-564
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 555-564
-
-
Sauer, S.P.A.1
Schreiber, M.2
Silva-Junior, M.R.3
Thiel, W.4
-
17
-
-
70449350937
-
-
Jacquemin, D.; Wathelet, V.; Perpete, E. A.; Adamo, C. J. Chem. Theory Comput. 2009, 5, 2420-2435
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 2420-2435
-
-
Jacquemin, D.1
Wathelet, V.2
Perpete, E.A.3
Adamo, C.4
-
18
-
-
66749135884
-
-
Goerigk, L.; Moellmann, J.; Grimme, S. Phys. Chem. Chem. Phys. 2009, 11, 4611-4620
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 4611-4620
-
-
Goerigk, L.1
Moellmann, J.2
Grimme, S.3
-
20
-
-
36048994257
-
-
Cordova, F.; Doriol, L. J.; Ipatov, A.; Casida, M. E.; Filippi, C.; Vela, A. J. Chem. Phys. 2007, 127, 164111/1-18
-
(2007)
J. Chem. Phys.
, vol.127
-
-
Cordova, F.1
Doriol, L.J.2
Ipatov, A.3
Casida, M.E.4
Filippi, C.5
Vela, A.6
-
22
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
25
-
-
84885105096
-
Semiempirical quantum-chemical methods in computational chemistry
-
Eds.; Elsevier: Amsterdam
-
Thiel, W. Semiempirical Quantum-Chemical Methods in Computational Chemistry. In Theory and Applications of Computational Chemistry: The First 40 Years; Dykstra, C. E.; Kim, K.; Frenking, G. E., Eds.; Elsevier: Amsterdam, 2005.
-
(2005)
Theory and Applications of Computational Chemistry: The First 40 Years
-
-
Thiel, W.1
Dykstra, C.E.2
Kim, K.3
Frenking, G.E.4
-
28
-
-
84988098468
-
-
Dewar, M. J. S.; Fox, M. A.; Campbell, K. A.; Chen, C. C.; Friedheim, J. E.; Holloway, M. K.; Kim, S. C.; Liescheski, P. B.; Pakiari, A. M.; Tien, T. P.; Zoebisch, E. G. J. Comput. Chem. 1984, 5, 480-485
-
(1984)
J. Comput. Chem.
, vol.5
, pp. 480-485
-
-
Dewar, M.J.S.1
Fox, M.A.2
Campbell, K.A.3
Chen, C.C.4
Friedheim, J.E.5
Holloway, M.K.6
Kim, S.C.7
Liescheski, P.B.8
Pakiari, A.M.9
Tien, T.P.10
Zoebisch, E.G.11
-
29
-
-
0013616075
-
-
Gonzalez-Lafont, A.; Truong, T. N.; Truhlar, D. G. J. Phys. Chem. 1991, 95, 4618-4627
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 4618-4627
-
-
Gonzalez-Lafont, A.1
Truong, T.N.2
Truhlar, D.G.3
-
30
-
-
43049162339
-
-
Creatini, L.; Cusati, G. G.; Persico, M. Chem. Phys. 2008, 347, 492-502
-
(2008)
Chem. Phys.
, vol.347
, pp. 492-502
-
-
Creatini, L.1
Cusati, G.G.2
Persico, M.3
-
33
-
-
33847086509
-
-
Zerner, M. C.; Loew, G. H.; Kirchner, R. F.; Muellerwesterhoff, U. T. J. Am. Chem. Soc. 1980, 102, 589-599
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 589-599
-
-
Zerner, M.C.1
Loew, G.H.2
Kirchner, R.F.3
Muellerwesterhoff, U.T.4
-
34
-
-
0001107234
-
-
Kotzian, M.; Rösch, N.; Zerner, M. C. Theor. Chim. Acta 1992, 81, 201-222
-
(1992)
Theor. Chim. Acta
, vol.81
, pp. 201-222
-
-
Kotzian, M.1
Rösch, N.2
Zerner, M.C.3
-
35
-
-
0033534241
-
-
Li, J.; Williams, B.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1999, 110, 724-733
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 724-733
-
-
Li, J.1
Williams, B.2
Cramer, C.J.3
Truhlar, D.G.4
-
36
-
-
77952352933
-
-
Thesis, Universitt Wuppertal
-
Kolb, M. Thesis, Universitt Wuppertal, 1991.
-
(1991)
-
-
Kolb, M.1
-
38
-
-
77952407562
-
-
Thesis, Universitt Zürich
-
Weber, W. Thesis, Universitt Zürich, 1996.
-
(1996)
-
-
Weber, W.1
-
40
-
-
77952326687
-
-
Thesis, Universitt Düsseldorf
-
Scholten, M. Thesis, Universitt Düsseldorf, 2003.
-
(2003)
-
-
Scholten, M.1
-
41
-
-
34547428921
-
-
Otte, N.; Scholten, M.; Thiel, W. J. Phys. Chem. A 2007, 111, 5751-5755
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 5751-5755
-
-
Otte, N.1
Scholten, M.2
Thiel, W.3
-
43
-
-
14844348202
-
-
Wanko, M.; Hoffmann, M.; Strodel, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. J. Phys. Chem. B 2005, 109, 3606-3615
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 3606-3615
-
-
Wanko, M.1
Hoffmann, M.2
Strodel, P.3
Koslowski, A.4
Thiel, W.5
Neese, F.6
Frauenheim, T.7
Elstner, M.8
-
44
-
-
33747787695
-
-
Hoffmann, M.; Wanko, M.; Strodel, P.; König, P. H.; Frauenheim, T.; Schulten, K.; Thiel, W.; Tajkhorshid, E.; Elstner, M. J. Am. Chem. Soc. 2006, 128, 10808-10818
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 10808-10818
-
-
Hoffmann, M.1
Wanko, M.2
Strodel, P.3
König, P.H.4
Frauenheim, T.5
Schulten, K.6
Thiel, W.7
Tajkhorshid, E.8
Elstner, M.9
-
45
-
-
36448971286
-
-
Keal, T. W.; Koslowski, A.; Thiel, W. Theor. Chim. Acta 2007, 118, 837-844
-
(2007)
Theor. Chim. Acta
, vol.118
, pp. 837-844
-
-
Keal, T.W.1
Koslowski, A.2
Thiel, W.3
-
46
-
-
44749083639
-
-
Fabiano, E.; Keal, T. W.; Thiel, W. Chem. Phys. 2008, 349, 334-347
-
(2008)
Chem. Phys.
, vol.349
, pp. 334-347
-
-
Fabiano, E.1
Keal, T.W.2
Thiel, W.3
-
48
-
-
65249092052
-
-
Lan, Z.; Fabiano, E.; Thiel, W. J. Phys. Chem. B 2009, 113, 3548-3555
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 3548-3555
-
-
Lan, Z.1
Fabiano, E.2
Thiel, W.3
-
49
-
-
66749142985
-
-
Lan, Z.; Fabiano, E.; Thiel, W. ChemPhysChem 2009, 10, 1225-1229
-
(2009)
ChemPhysChem
, vol.10
, pp. 1225-1229
-
-
Lan, Z.1
Fabiano, E.2
Thiel, W.3
-
50
-
-
67349255251
-
-
Keal, T. W.; Wanko, M.; Thiel, W. Theor. Chim. Acta 2009, 123, 145-156
-
(2009)
Theor. Chim. Acta
, vol.123
, pp. 145-156
-
-
Keal, T.W.1
Wanko, M.2
Thiel, W.3
-
51
-
-
41949111772
-
-
Supporting Information deposited as EPAPS Document No. E-JCPSA6-128-032811. For more information on EPAPS, see
-
Schreiber, M.; Silva-Junior, M. R.; Sauer, S. P. A.; Thiel, W. J. Chem. Phys. 2008, 128, 134110/1-25; Supporting Information deposited as EPAPS Document No. E-JCPSA6-128-032811. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html
-
(2008)
J. Chem. Phys.
, vol.128
-
-
Schreiber, M.1
Silva-Junior, M.R.2
Sauer, S.P.A.3
Thiel, W.4
-
52
-
-
36448947645
-
-
Mülheim an der Ruhr, Max-Planck-Institut für Kohlenforschung: Germany
-
Thiel, W. MNDO99, version 6.1; Mülheim an der Ruhr, Max-Planck-Institut für Kohlenforschung: Germany, 2007.
-
(2007)
MNDO99, Version 6.1
-
-
Thiel, W.1
-
53
-
-
33748540660
-
-
Quantum Theory Project, University of Florida, Gainesville, and Department of Chemistry, University of Minnesota, Minneapolis: Florida/Minnesota
-
Zerner, M. C.; Ridley, J. E.; Bacon, A. D.; Head, J. D.; Edwards, W. D.; McKelvey, J.; Cuberson, J. C.; Knappe, P.; Cory, M. G.; Weiner, B.; Baker, J. D.; Parkinson, W. A.; Kannis, D.; Yu, J.; Roesch, N.; Kotzian, M.; Karelson, T. T. M. M.; Zheng, X.; Pearl, G.; Broo, A.; Cullen, K. A. J. M.; Li, J.; Hawkins, G. D.; Thompson, J. D.; Kelly, C. P.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. ZINDO-MN, version 1.2; Quantum Theory Project, University of Florida, Gainesville, and Department of Chemistry, University of Minnesota, Minneapolis: Florida/Minnesota, 2005.
-
(2005)
ZINDO-MN, Version 1.2
-
-
Zerner, M.C.1
Ridley, J.E.2
Bacon, A.D.3
Head, J.D.4
Edwards, W.D.5
McKelvey, J.6
Cuberson, J.C.7
Knappe, P.8
Cory, M.G.9
Weiner, B.10
Baker, J.D.11
Parkinson, W.A.12
Kannis, D.13
Yu, J.14
Roesch, N.15
Kotzian, M.16
Karelson, T.T.M.M.17
Zheng, X.18
Pearl, G.19
Broo, A.20
Cullen, K.A.J.M.21
Li, J.22
Hawkins, G.D.23
Thompson, J.D.24
Kelly, C.P.25
Liotard, D.A.26
Cramer, C.J.27
Truhlar, D.G.28
more..
-
54
-
-
0037473489
-
-
Koslowski, A.; Beck, M. E.; Thiel, W. J. Comput. Chem. 2003, 24, 714-726
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 714-726
-
-
Koslowski, A.1
Beck, M.E.2
Thiel, W.3
-
55
-
-
77952397377
-
-
TURBOMOLE V5.9.1 2007, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from
-
TURBOMOLE V5.9.1 2007, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.
-
-
-
-
56
-
-
77951121240
-
-
Silva-Junior, M. R.; Sauer, S. P. A.; Schreiber, M.; Thiel, W. Mol. Phys. 2010, 108, 453-465
-
(2010)
Mol. Phys.
, vol.108
, pp. 453-465
-
-
Silva-Junior, M.R.1
Sauer, S.P.A.2
Schreiber, M.3
Thiel, W.4
-
60
-
-
41949142714
-
-
González-Luque, R.; Merchán, M.; Roos, B. O. Z. Phys. D: At., Mol. Clusters 1996, 36, 311-316
-
(1996)
Z. Phys. D: At., Mol. Clusters
, vol.36
, pp. 311-316
-
-
González-Luque, R.1
Merchán, M.2
Roos, B.O.3
-
64
-
-
0036537221
-
-
Httig, C.; Köhn, A.; Hald, K. J. Chem. Phys. 2002, 116, 5401-5410
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 5401-5410
-
-
Httig, C.1
Köhn, A.2
Hald, K.3
-
66
-
-
0000904525
-
-
Voityuk, A. A.; Zerner, M. C.; Rösch, N. J. Phys. Chem. A 1999, 103, 4553-4559
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 4553-4559
-
-
Voityuk, A.A.1
Zerner, M.C.2
Rösch, N.3
|