-
3
-
-
0003569570
-
-
Oxford University Press, For reviews on DFT methods, see, e.g.; Labanoswski, J. K., and Andzelm, J. W., 1990, Density Functional Methods in Chemistry (Heidelberg: Springer-Verlag); Seminario, J. M., and Politzer, P. 1995, Modem Density Functional Theory—A Tool For Chemistry (Amsterdam: Elsevier); Chong, D. P., 1997, Recent Advances in Density Functional Methods, Part II (Singapore: World Scientific); Dobson, D. F., Vignale, G. and Das, M. P., 1998, Electronic Density Functional Theory, Recent Progress and New Directions (New York: Plenum Press); Löwdin, P.-O., 1980, Density Functional Theory (New York: Academic Press)
-
Parr, R. G., and Yang, W., 1989. Density-Functional Theory of Atoms and Molecules Oxford University Press. For reviews on DFT methods, see, e.g.; Labanoswski, J. K., and Andzelm, J. W., 1990, Density Functional Methods in Chemistry (Heidelberg:Springer-Verlag); Seminario, J. M., and Politzer, P. 1995, Modem Density Functional Theory—A Tool For Chemistry (Amsterdam:Elsevier); Chong, D. P., 1997, Recent Advances in Density Functional Methods, Part II (Singapore:World Scientific); Dobson, D. F., Vignale, G. and Das, M. P., 1998, Electronic Density Functional Theory, Recent Progress and New Directions (New York:Plenum Press); Löwdin, P.-O., 1980, Density Functional Theory (New York:Academic Press).
-
(1989)
Density-Functional Theory of Atoms and Molecules
-
-
Parr, R.G.1
Yang, W.2
-
4
-
-
0003849456
-
-
Washington, DC: American Chemical Society, see, e.g.; Joubert, D., 1997, Density Functional: Theory and Applications (Heidelberg: Springer-Verlag); Gill, P., 1998, Encyclopedia of Computational Chemistry, Vol. 1, edited by Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R. (Chichester, UK: Wiley); and references therein. See also Kraka, E., Sosa, C. P., and Cremer, D., 1996, Chem. Phys. Lett.260, 43; Gutbrod, R., Kraka, E., Schindler, R. N. and Cremer, D., 1997, J. Amer. chem. Soc119, 7330; Gräfenstein, J., Kraka, E. and Cremer, D., 1998, Chem. Phys. Lett.288, 593; D. Cremer, E. Kraka, and P. G. Szalay, 1998, Chem. Phys. Lett.292, 97; Gräfenstein, J., Hjerpe, A., Kraka, E. and Cremer, D., 2000, J. phys. Chem. A104, 1748; Kraka, E. and Cremer, D., 2000, J. Amer. chem. Soc, in press
-
Laird, B. B., Ross, R. B., and Ziegler, T., 1996. Chemical Applications of Density Functional Theory Washington, DC:American Chemical Society. see, e.g.; Joubert, D., 1997, Density Functional:Theory and Applications (Heidelberg:Springer-Verlag); Gill, P., 1998, Encyclopedia of Computational Chemistry, Vol. 1, edited by Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer III, H. F., Schreiner, P. R. (Chichester, UK:Wiley); and references therein. See also Kraka, E., Sosa, C. P., and Cremer, D., 1996, Chem. Phys. Lett.260, 43; Gutbrod, R., Kraka, E., Schindler, R. N. and Cremer, D., 1997, J. Amer. chem. Soc119, 7330; Gräfenstein, J., Kraka, E. and Cremer, D., 1998, Chem. Phys. Lett.288, 593; D. Cremer, E. Kraka, and P. G. Szalay, 1998, Chem. Phys. Lett.292, 97; Gräfenstein, J., Hjerpe, A., Kraka, E. and Cremer, D., 2000, J. phys. Chem. A104, 1748; Kraka, E. and Cremer, D., 2000, J. Amer. chem. Soc, in press.
-
(1996)
Chemical Applications of Density Functional Theory
-
-
Laird, B.B.1
Ross, R.B.2
Ziegler, T.3
-
6
-
-
0001168806
-
-
Schleyer P.V.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer III H.F., Schreiner P.R., (eds), Chichester: Wiley, For a recent review see
-
Cremer, D., 1998. Encyclopedia of Computational Chemistry Edited by:Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III and Schreiner, P. R., Vol. 3, 1706Chichester:Wiley. For a recent review see
-
(1998)
Encyclopedia of Computational Chemistry
, vol.3
, pp. 1706
-
-
Cremer, D.1
-
7
-
-
0000111526
-
-
Schleyer P.V.R., Allinger N.L., Clark T., Gasteiger T., Kollman P.A., Schaefer III H.F., Schreiner P.R., (eds), Chichester: Wiley, For a recent review see
-
Gauss, J., 1998. Encyclopedia of Computational Chemistry Edited by:Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, T., Kollman, P. A., Schaefer, H. F., III and Schreiner, P. R., Vol. 1, 615Chichester:Wiley. For a recent review see
-
(1998)
Encyclopedia of Computational Chemistry
, vol.1
, pp. 615
-
-
Gauss, J.1
-
8
-
-
0001925878
-
-
Lipkowitz K.B., Boyd D.B., (eds), Weinheim: VCH, Cremer, D. and Zhi He, 1997, Conceptual Perspectives in Quantum Chemistry, Vol. III, edited by Calais, J.-L. and Kryuachko, E. (Dordrecht: Kluwer) p. 239
-
Bartlett, R. J., and Stanton, J. F., 1994. Reviews in Computational Chemistry Edited by:Lipkowitz, K. B., and Boyd, D. B., Vol. 5, 65Weinheim:VCH. Cremer, D. and Zhi He, 1997, Conceptual Perspectives in Quantum Chemistry, Vol. III, edited by Calais, J.-L. and Kryuachko, E. (Dordrecht:Kluwer) p. 239.
-
(1994)
Reviews in Computational Chemistry
, vol.5
, pp. 65
-
-
Bartlett, R.J.1
Stanton, J.F.2
-
9
-
-
0011742858
-
-
Lawley K.P., (ed), New York: Wiley, Szalay, P. G. and Bartlett, R. J. 1983, Chem. Phys. Lett.214, 481; Szalay, P. G., 1997, Modern Ideas in Coupled-Cluster Methods, edited by Bartlett, R. J. (Singapore: World Scientific) p. 81
-
Werner, H.-J., 1987. Ab Initio Methods in Quantum Chemistry Edited by:Lawley, K. P., Vol. II, 1New York:Wiley. Szalay, P. G. and Bartlett, R. J. 1983, Chem. Phys. Lett.214, 481; Szalay, P. G., 1997, Modern Ideas in Coupled-Cluster Methods, edited by Bartlett, R. J. (Singapore:World Scientific) p. 81.
-
(1987)
Ab Initio Methods in Quantum Chemistry
, vol.2
, pp. 1
-
-
Werner, H.-J.1
-
10
-
-
0003118672
-
-
31, 57, 71
-
He, Z., and Cremer, D., 1996. Intl. J. Quantum Chem., 59:15 31, 57, 71.
-
(1996)
Intl. J. Quantum Chem.
, vol.59
, pp. 15
-
-
He, Z.1
Cremer, D.2
-
11
-
-
0030123577
-
-
D. Cremer, and Z. He, 1997, J. molec. Struct. Theochem398–399, 7
-
Cremer, D., and He, Z., 1996. J. phys. Chem., 100:6173 D. Cremer, and Z. He, 1997, J. molec. Struct. Theochem398–399, 7.
-
(1996)
J. phys. Chem.
, vol.100
, pp. 6173
-
-
Cremer, D.1
He, Z.2
-
13
-
-
0000655224
-
-
Forsberg, B., He, Z., He, Y., and Cremer, D., 2000. Intl. J. Quantum Chem., 76:306
-
(2000)
Intl. J. Quantum Chem.
, vol.76
, pp. 306
-
-
Forsberg, B.1
He, Z.2
He, Y.3
Cremer, D.4
-
17
-
-
0006244148
-
-
Raghavachari, K., Trucks, G. W., Pople, J. A., and Head-Gordon, M., 1989. Chem. Phys. Lett., 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
-
20
-
-
0002851019
-
-
Ziesche P., Eschrig H., (eds), Berlin: Akademie-Verlag, Perdew, J. P. and Wang, Y., 1992, Phys. Rev. B45, 13 244; Perdew, J. P. and Wang, Y., 1992, Phys. Rev. B45, 13244
-
Perdew, J. P., 1991. Electronic Structure of Solids '91 Edited by:Ziesche, P., and Eschrig, H., 11Berlin:Akademie-Verlag. Perdew, J. P. and Wang, Y., 1992, Phys. Rev. B45, 13 244; Perdew, J. P. and Wang, Y., 1992, Phys. Rev. B45, 13244.
-
(1991)
Electronic Structure of Solids '91
, pp. 11
-
-
Perdew, J.P.1
-
22
-
-
0000216001
-
-
Vosko, S. H., Wilk, L., and Nusair, M., 1980. Can. J. Phys., 58:1200
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
25
-
-
0345491105
-
-
Lee, C., Yang, W., and Parr, R. G., 1988. Phys. Rev. B, 37:785
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
30
-
-
7744242594
-
-
Kraka, E., Gauss, J., and Cremer, D., 1991. J. molec. Struct. Theochem, 234:95
-
(1991)
J. molec. Struct. Theochem
, vol.234
, pp. 95
-
-
Kraka, E.1
Gauss, J.2
Cremer, D.3
-
33
-
-
85024015728
-
-
Suppl. 1
-
Chase, M. W., Jr., Davies, C. A., Downey, J. R., Jr., Fruip, D. J., McDonald, R. A., and Syverud, A. N., 1985. J. Phys. Ref. Data, 14 Suppl. 1.
-
(1985)
J. Phys. Ref. Data
, vol.14
-
-
Chase, M.W.1
Davies, C.A.2
Downey, J.R.3
Fruip, D.J.4
McDonald, R.A.5
Syverud, A.N.6
-
35
-
-
45449123708
-
-
Reed, A. E. and Weinhold, F., 1983, J. chem. Phys.78, 4066; Reed, A. E., Curtiss, L. A. and Weinhold, F., 1988, Chem. Rev.88, 899
-
Carpenter, J. E., and Weinhold, F., 1988. J. molec. Struct. Theochem, 169:41 Reed, A. E. and Weinhold, F., 1983, J. chem. Phys.78, 4066; Reed, A. E., Curtiss, L. A. and Weinhold, F., 1988, Chem. Rev.88, 899.
-
(1988)
J. molec. Struct. Theochem
, vol.169
, pp. 41
-
-
Carpenter, J.E.1
Weinhold, F.2
-
36
-
-
0000649832
-
-
Krishnan, R., Frisch, M., and Pople, J. A., 1980. Chem. Phys., 72:4244
-
(1980)
Chem. Phys.
, vol.72
, pp. 4244
-
-
Krishnan, R.1
Frisch, M.2
Pople, J.A.3
-
37
-
-
85024050056
-
-
Cologne99, Göteborg University, Göteborg
-
Kraka, E., Gräfenstein, J., Gauss, J., Reichel, F., Olsson, L., Konkoli, Z., He, Z., and Cremer, D., 1999. Cologne99, Göteborg University, Göteborg.
-
(1999)
-
-
Kraka, E.1
Gräfenstein, J.2
Gauss, J.3
Reichel, F.4
Olsson, L.5
Konkoli, Z.6
He, Z.7
Cremer, D.8
-
38
-
-
84881454506
-
-
Pittsburgh PA: Gaussian, Inc
-
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., Chen, W., Wong, M. W., Andres, J. L., Gonzalez, C., Head-Gordon, M., Replogle, E. S., and Pople, J. A., 1998. Gaussian98, Revision A3 Pittsburgh PA:Gaussian, Inc.
-
(1998)
Gaussian98, Revision A3
-
-
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, 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.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
39
-
-
85024061321
-
-
Aces II, Quantum Theory Project, University of Florida; see also Stanton, J. F., Gauss, J., Watts, J. D., Lauderdale, W. J. and Bartlett, R. J., 1992, Intl J. Quantum Chem. Symp.26, 879
-
Stanton, J. F., Gauss, J., Watts, J. D., Lauderdale, W. J., and Bartlett, R. J., 1992. Aces II, Quantum Theory Project, University of Florida; see also Stanton, J. F., Gauss, J., Watts, J. D., Lauderdale, W. J. and Bartlett, R. J., 1992, Intl J. Quantum Chem. Symp.26, 879.
-
(1992)
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Lauderdale, W.J.4
Bartlett, R.J.5
-
40
-
-
0000491697
-
-
Adv. Quantum Chem.14, 63; Bader, R. F. W., 1981, The Force Concept in Chemistry, edited by Deb, B. M. (New York: Van Nostrand Reinhold) p. 39
-
Bader, R. F. W., and Nguyen-Dang, T. T., 1981. Rep. Progr. Phys., 44:893 Adv. Quantum Chem.14, 63; Bader, R. F. W., 1981, The Force Concept in Chemistry, edited by Deb, B. M. (New York:Van Nostrand Reinhold) p. 39.
-
(1981)
Rep. Progr. Phys.
, vol.44
, pp. 893
-
-
Bader, R.F.W.1
Nguyen-Dang, T.T.2
-
41
-
-
85024075898
-
-
Ph.D. thesis, Cologne
-
Kraka, E., 1985. Ph.D. thesis, Cologne.
-
(1985)
-
-
Kraka, E.1
-
42
-
-
0011178211
-
-
Green, S., 1971, Chem. Phys.54, 827; F. P. Billingsley, H. Krauss, and M. Krauss, 1974, J. chem. Phys.60, 4130; Kirby-Docken, K., and Liu, B., 1977, J. chem. Phys.66, 4309; Jasien, P. G., and Dykstra, C. E., 1985, Intl J. Quantum Chem.28, 411; Jaquet, R., Kutzelnigg, W., and Staemmler, V., 1980, Theoret. Chim. Acta54, 205
-
Siu, A. K., and Davidson, E. F., 1970. Intl J. Quantum Chem., 4:233 Green, S., 1971, Chem. Phys.54, 827; F. P. Billingsley, H. Krauss, and M. Krauss, 1974, J. chem. Phys.60, 4130; Kirby-Docken, K., and Liu, B., 1977, J. chem. Phys.66, 4309; Jasien, P. G., and Dykstra, C. E., 1985, Intl J. Quantum Chem.28, 411; Jaquet, R., Kutzelnigg, W., and Staemmler, V., 1980, Theoret. Chim. Acta54, 205.
-
(1970)
Intl J. Quantum Chem.
, vol.4
, pp. 233
-
-
Siu, A.K.1
Davidson, E.F.2
-
43
-
-
84984038295
-
-
Sadley, A. J., 1978, Theoret. Chim. Acta47, 205
-
Krishnan, R., and Pople, J. A., 1981. Intl J. Quantum Chem., 20:1067 Sadley, A. J., 1978, Theoret. Chim. Acta47, 205.
-
(1981)
Intl J. Quantum Chem.
, vol.20
, pp. 1067
-
-
Krishnan, R.1
Pople, J.A.2
-
44
-
-
4243792362
-
-
Watts, J., Trucks, G. W., and Bartlett, R. J., 1989, Chem. Phys. Lett.157, 359
-
Scuseria, G. E., and Schaefer, H. F., III. 1988. Chem. Phys. Lett., 148:205 Watts, J., Trucks, G. W., and Bartlett, R. J., 1989, Chem. Phys. Lett.157, 359.
-
(1988)
Chem. Phys. Lett.
, vol.148
, pp. 205
-
-
Scuseria, G.E.1
Schaefer, H.F.2
-
46
-
-
4243943295
-
-
see, e.g.; 1997, Phys. Rev. Lett.78, 1396
-
Perdew, J. P., Burke, K., and Ernzerhof, M., 1996. Phys. Rev. Lett., 77:3865 see, e.g.; 1997, Phys. Rev. Lett.78, 1396.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
47
-
-
37549004997
-
-
Hobza, P., Sponer, J., and Reschel, T., 1995, J. comput. Chem.16, 1315; Ruiz, E., Salahub, D. R., and Vela, A., 1995, J. Amer. chem. Soc.117, 1141
-
Kristyan, S., and Pulay, P., 1994. Chem. Phys. Lett., 229:175 Hobza, P., Sponer, J., and Reschel, T., 1995, J. comput. Chem.16, 1315; Ruiz, E., Salahub, D. R., and Vela, A., 1995, J. Amer. chem. Soc.117, 1141.
-
(1994)
Chem. Phys. Lett.
, vol.229
, pp. 175
-
-
Kristyan, S.1
Pulay, P.2
-
48
-
-
85023973541
-
-
Kraka, E., He, Y., and Cremer, D., 2000. J. phys. Chem., in press.
-
(2000)
J. phys. Chem.
-
-
Kraka, E.1
He, Y.2
Cremer, D.3
|