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Volumn 110, Issue 47, 2006, Pages 23796-23800

Water effects on electron transfer in azurin dimers

Author keywords

[No Author keywords available]

Indexed keywords

COPPER COMPOUNDS; DIMERS; ELECTROSTATICS; MOLECULAR DYNAMICS; PROTEINS; REDOX REACTIONS;

EID: 33846063843     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064690q     Document Type: Article
Times cited : (15)

References (43)
  • 3
    • 84906364127 scopus 로고    scopus 로고
    • Aviram, A.; Ratner, M.; Mujica, V. Molecular Electronics II. Annals of the New York Academy of Sciences; The New York Academy of Sciences: New York, 2003; 960.
    • Aviram, A.; Ratner, M.; Mujica, V. Molecular Electronics II. Annals of the New York Academy of Sciences; The New York Academy of Sciences: New York, 2003; Vol. 960.
  • 34
    • 84906392432 scopus 로고    scopus 로고
    • 2〉 of 0.748 was found instead of the expected value 0.75.
    • 2〉 of 0.748 was found instead of the expected value 0.75.
  • 39
    • 84906392433 scopus 로고    scopus 로고
    • Aprà, E, Windus, T. L, Straatsma, T. P, Bylaska, E. J, de Jong, W, Hirata, S, Valiev, M, Hackler, M, Pollack, L, Kowalski, K, Harrison, R, Dupuis, M, Smith, D. M. A, Nieplocha, J, Tipparaju, V, Krishnan, M, Auer, A. A, Brown, E, Cisneros, G, Fann, G, Fruchtl, H, Garza, J, Hirao, K, Kendall, R, Nichols, J, Tsemekhman, K, Wolinski, K, Anchell, J, Bernholdt, D, Borowski, P, Clark, T, Clerc, D, Dachsel, H, Deegan, M, Dyall, K, Elwood, D, Glendening, E, Gutowski, M, Hess, A, Jaffe, J, Johnson, B, Ju, J, Kobayashi, R, Kutteh, R, Lin, Z, Littlefield, R, Long, X, Meng, B, Nakajima, T, Niu, S, Rosing, M, Sandrone, G, Stave, M, Taylor, H, Thomas, G, van Lenthe, J, Wong, A, Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratory: Richland, WA. 2005
    • (a) Aprà, E.; Windus, T. L.; Straatsma, T. P.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Kowalski, K.; Harrison, R.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratory: Richland, WA. 2005.
  • 41
    • 84906364128 scopus 로고    scopus 로고
    • The electrostatic field of the water molecule was reproduced by deriving its partial atomic charges through the NWChem electrostatic potential (ESP) module. Then, Mulliken populations have been calculated by using the DFT spin-orbitals (under the water electric field and without it) for the donor Az
    • The electrostatic field of the water molecule was reproduced by deriving its partial atomic charges through the NWChem electrostatic potential (ESP) module. Then, Mulliken populations have been calculated by using the DFT spin-orbitals (under the water electric field and without it) for the donor Az.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.