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Volumn 111, Issue 18, 2007, Pages 3613-3617

Hydration and water-exchange mechanism of the UO22+ ion revisited: The validity of the "n + 1" model

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTATION THEORY; GIBBS FREE ENERGY; HYDRATION; MATHEMATICAL MODELS;

EID: 34249656210     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp070433p     Document Type: Article
Times cited : (34)

References (32)
  • 19
    • 34249707232 scopus 로고    scopus 로고
    • Frisch, M. J., et al. Gaussian 03, Revision D.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
    • Frisch, M. J., et al. Gaussian 03, Revision D.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
  • 22
    • 34249685431 scopus 로고    scopus 로고
    • 2+ by Bühl et al. (ref 8) were also made in a water box, but the coordinates are not given in their article, and therefore the water orientation is not clear.
    • 2+ by Bühl et al. (ref 8) were also made in a water box, but the coordinates are not given in their article, and therefore the water orientation is not clear.
  • 30
    • 34249690604 scopus 로고    scopus 로고
    • Transition state in ref 5 Figure S3b is close to Figure 1 TSA12 in this article and perhaps corresponds to the transition state between A1 and A2 rather than between A1 and A3. We were not able to identify the transition state between A1 and A3. Similarly, we were also not able to identify the transition state between B1 and B3.
    • Transition state in ref 5 Figure S3b is close to Figure 1 TSA12 in this article and perhaps corresponds to the transition state between A1 and A2 rather than between A1 and A3. We were not able to identify the transition state between A1 and A3. Similarly, we were also not able to identify the transition state between B1 and B3.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.