메뉴 건너뛰기




Volumn 102, Issue 50, 1998, Pages 10404-10413

Novel density functional methodology for the computation of accurate electronic and thermodynamic properties of molecular systems and improved long-range behavior

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000849422     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982862g     Document Type: Article
Times cited : (37)

References (102)
  • 9
    • 11744337031 scopus 로고    scopus 로고
    • (e) Sahni, V. Phys. Rev. A 1997, 55 (3), 1997.
    • (1997) Phys. Rev. A , vol.55 , Issue.3 , pp. 1997
    • Sahni, V.1
  • 10
    • 0003849456 scopus 로고    scopus 로고
    • Chemical Application of Density-Functional Theory
    • American Chemical Society: Washington, DC
    • Chemical Application of Density-Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; ACS Synposium Series 629; American Chemical Society: Washington, DC, 1996.
    • (1996) ACS Synposium Series 629
    • Laird, B.B.1    Ross, R.B.2    Ziegler, T.3
  • 33
    • 85034303378 scopus 로고    scopus 로고
    • note
    • (c) Optimized geometries, zero point nenrgies, vibrational frequencies, and structural parameters of all the species investigated in this work are available from the author upon request by e-mail.
  • 34
    • 0003353250 scopus 로고    scopus 로고
    • Computational Thermochemistry: Prediction and Estimation of Kolecular Thermodynamics
    • American Chemical Society: Washington, DC
    • Computational Thermochemistry: Prediction and Estimation of Kolecular Thermodynamics; Irikura, K. K., Frurip, D. J., Eds.; ACS Symposium Series 677; American Chemical Society: Washington, DC, 1998.
    • (1998) ACS Symposium Series 677
    • Irikura, K.K.1    Frurip, D.J.2
  • 37
    • 4243553426 scopus 로고
    • (a) Becke, A. D. Phys. Rev. A 1988, 38 (6), 3098.
    • (1988) Phys. Rev. A , vol.38 , Issue.6 , pp. 3098
    • Becke, A.D.1
  • 44
  • 45
  • 54
    • 85034288270 scopus 로고    scopus 로고
    • Unpublished results
    • (b) Kafafi, S. A. Unpublished results.
    • Kafafi, S.A.1
  • 66
    • 85034293303 scopus 로고    scopus 로고
    • Sandia National Laboratories, Livermore, California, 94550
    • Melius, C.; Sandia National Laboratories, Livermore, California, 94550 (http://herzberg.ca.sandia.gov/~melius).
    • Melius, C.1
  • 67
    • 0000360975 scopus 로고    scopus 로고
    • Chemical Application of Density-Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC
    • (a) Baerends, E. J.; Gritsenko, O. V.; van Leeuwen, R. In Chemical Application of Density-Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; ACS Synposium Series 629; American Chemical Society: Washington, DC, 1996; p 20.
    • (1996) ACS Synposium Series 629 , pp. 20
    • Baerends, E.J.1    Gritsenko, O.V.2    Van Leeuwen, R.3
  • 79
  • 83
    • 0003689074 scopus 로고
    • Marcus, P.; Janak, J. F.; Williams, A. R., Eds.; Plenum Press: New York
    • Sham, L. J. in Computational Methods in Band Theory; Marcus, P.; Janak, J. F.; Williams, A. R., Eds.; Plenum Press: New York, 1971.
    • (1971) Computational Methods in Band Theory
    • Sham, L.J.1
  • 92
    • 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) Sosa, C. P.; Carpenter, J. E.; Novoa, J. J. In Chemical Applications of Density-Functional Theory, Laird, B. B., Ross, R. B., Ziegler, T., Eds.; ACS Synposium Series 629; American Chemical Society: Washington, DC, 1996; p 20.
    • (1996) ACS Synposium Series 629 , pp. 20
    • Sosa, C.P.1    Carpenter, J.E.2    Novoa, J.J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.