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Volumn 421, Issue 4-6, 2006, Pages 540-543

DFT functionals and molecular geometries

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE;

EID: 33645867978     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.01.112     Document Type: Article
Times cited : (15)

References (25)
  • 1
    • 34447260582 scopus 로고
    • An all-electron numerical method for solving the local density functional for polyatomic molecules
    • Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 92 (1990) 508
    • (1990) J. Chem. Phys. , vol.92 , pp. 508
    • Delley, B.1
  • 2
    • 0034319689 scopus 로고    scopus 로고
    • From molecules to solids with the dmol3 approach
    • Delley B. From molecules to solids with the dmol3 approach. J. Chem. Phys. 113 (2000) 7756
    • (2000) J. Chem. Phys. , vol.113 , pp. 7756
    • Delley, B.1
  • 17
    • 33645860468 scopus 로고    scopus 로고
    • Avs is a registered trademark of Advanced Visual Systems, Inc. Waltham, MA.
  • 18
    • 0029239669 scopus 로고
    • Visualizing properties of atomic and molecular systems
    • Flurchick K., and Bartolotti L. Visualizing properties of atomic and molecular systems. J. Mol. Graphics 13 (1995) 10
    • (1995) J. Mol. Graphics , vol.13 , pp. 10
    • Flurchick, K.1    Bartolotti, L.2
  • 19
    • 33645845982 scopus 로고
    • Visualizing properties of atomic and molecular systems in avs
    • Paul Esdale C.C. (Ed), AVS Inc., Boston, MA
    • Flurchick L.B.K., and Reed M. Visualizing properties of atomic and molecular systems in avs. In: Paul Esdale C.C. (Ed). AVS'94 Conference Proceedings (1994), AVS Inc., Boston, MA
    • (1994) AVS'94 Conference Proceedings
    • Flurchick, L.B.K.1    Reed, M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.