메뉴 건너뛰기




Volumn 3, Issue 3, 2007, Pages 764-774

Restricted ensemble-referenced Kohn-Sham versus broken symmetry approaches in density functional theory: Magnetic coupling in Cu binuclear complexes

Author keywords

[No Author keywords available]

Indexed keywords


EID: 36148941040     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct7000057     Document Type: Article
Times cited : (114)

References (83)
  • 3
    • 36148945962 scopus 로고    scopus 로고
    • For reviews on DFT methods, see for example: (a) Parr, R. G.; Yang, W.; Density-Functional Theory of Atoms and Molecules. In International Series of Monographs on Chemistry; Oxford University Press: New York, 1989; 16.
    • For reviews on DFT methods, see for example: (a) Parr, R. G.; Yang, W.; Density-Functional Theory of Atoms and Molecules. In International Series of Monographs on Chemistry; Oxford University Press: New York, 1989; Vol. 16.
  • 4
    • 0003442182 scopus 로고
    • Labanowski, J. K, Andzelm, J. W, Eds, Springer: Heidelberg
    • (b) Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J. W., Eds.; Springer: Heidelberg, 1990.
    • (1990) Density Functional Methods in Chemistry
  • 6
    • 0000360975 scopus 로고    scopus 로고
    • Chemical Applications of Density Functional Theory
    • Laird, B. B, Ross, R. B, Ziegler, T, Eds, American Chemical Society: Washington, DC
    • (d) Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; ACS Symposium Series 629, American Chemical Society: Washington, DC, 1996.
    • (1996) ACS Symposium Series , vol.629
  • 8
    • 0000884622 scopus 로고    scopus 로고
    • Schleyer, P. V. R, Allinger, N. L, Clark, T, Gasteiger, J, Kollman, P. A, Schaefer, H. F, III, Schreiner, P. R, Eds, Wiley: Chichester, U.K
    • (f) Gill, P. In Encyclopedia of Computational Chemistry; Schleyer, P. V. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; Wiley: Chichester, U.K., 1998; Vol. 1, p 678.
    • (1998) Encyclopedia of Computational Chemistry , vol.1 , pp. 678
    • Gill, P.1
  • 15
    • 36148985643 scopus 로고    scopus 로고
    • Time-Dependent Density Functional Theory (Lecture Notes in Physics); Marques, M. A. L., Ullrich, C. A., Nogueira, F., Rubio, A., Burke, K., Gross, E. K. U., Eds.; Springer: Berlin, 2006.
    • Time-Dependent Density Functional Theory (Lecture Notes in Physics); Marques, M. A. L., Ullrich, C. A., Nogueira, F., Rubio, A., Burke, K., Gross, E. K. U., Eds.; Springer: Berlin, 2006.
  • 48
    • 36148971169 scopus 로고    scopus 로고
    • 124, 373
    • 124, 373.
  • 56
    • 36148975671 scopus 로고
    • 1979, 53, 55.
    • (1979) , vol.53 , Issue.55
  • 60
    • 36148966873 scopus 로고    scopus 로고
    • Gaussian 03 Rev. B.04, Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R
    • Gaussian 03 (Rev. B.04); Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian Inc.: Pittsburgh, PA, 2003.
  • 62
    • 0001752768 scopus 로고    scopus 로고
    • The CSD System: The Cambridge Structural Database: A quarter of a million crystal structures and rising
    • Allen, F. H. The CSD System: The Cambridge Structural Database: A quarter of a million crystal structures and rising. Acta Crystallogr., Sect. B: Struct. Sci. 2002, B58, 380-388.
    • (2002) Acta Crystallogr., Sect. B: Struct. Sci , vol.B58 , pp. 380-388
    • Allen, F.H.1
  • 63
    • 0000016277 scopus 로고    scopus 로고
    • Bruno, I. J.; Cole, J. C.; Edgington, P. R.; Kessler, M.; Macrae, C. F.; McCabe, P.; Pearson, J.; Taylor, R. ConQuest: New software for searching the Cambridge Structural Database and visualizing crystal structures. Acta Crystallogr., Sect. B: Struct. Sci. 2002, B58, 389.
    • Bruno, I. J.; Cole, J. C.; Edgington, P. R.; Kessler, M.; Macrae, C. F.; McCabe, P.; Pearson, J.; Taylor, R. ConQuest: New software for searching the Cambridge Structural Database and visualizing crystal structures. Acta Crystallogr., Sect. B: Struct. Sci. 2002, B58, 389.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.