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Volumn 11, Issue 27, 2009, Pages 5833-5842

Adsorption of cyanodiacetylene on ice: A periodic approach

Author keywords

[No Author keywords available]

Indexed keywords


EID: 67651085096     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b817809g     Document Type: Article
Times cited : (6)

References (78)
  • 56
    • 67651104505 scopus 로고    scopus 로고
    • The fine integration corresponds to the 6 6 6 6 12 settings of the ITOL keyword in the Crystal code, while the ultrafine is 20 20 20 20 30
    • The fine integration corresponds to the 6 6 6 6 12 settings of the ITOL keyword in the Crystal code, while the ultrafine is 20 20 20 20 30
  • 61
    • 67651117568 scopus 로고    scopus 로고
    • Four convergence criteria (maximum and root-mean-square (RMS) forces and displacements) are used with default thresholds values of 0.00045, 0.00030 and 0.000180, 0.000120 a.u., respectively
    • Four convergence criteria (maximum and root-mean-square (RMS) forces and displacements) are used with default thresholds values of 0.00045, 0.00030 and 0.000180, 0.000120 a.u., respectively
  • 66
    • 24944578233 scopus 로고    scopus 로고
    • Ab initio quantum simulation in solid state chemistry 1
    • K. B. Lipkowitz, R. Larter and T. R. Cundari, Wiley-VCH, New-York, p. 1-125
    • R. Dovesi, B. Civalleri, R. Orlando, C. Roetti and V. R. Saunders, Ab initio Quantum Simulation in Solid State Chemistry 1, in Reviews in Computational Chemistry, ed., K. B. Lipkowitz, R. Larter, and, T. R. Cundari, Wiley-VCH, New-York, 2005, Reviews in Computational Chemistry, vol. 21, p. 1-125
    • (2005) Reviews in Computational Chemistry
    • Dovesi, R.1    Civalleri, B.2    Orlando, R.3    Roetti, C.4    Saunders, V.R.5
  • 69
    • 0023307398 scopus 로고
    • R. Howe J. Phys. 1987 C1 3 599
    • (1987) J. Phys. , vol.1 , Issue.3 , pp. 599
    • Howe, R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.