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Volumn 111, Issue 41, 2007, Pages 15034-15042

Bi-isonicotinic acid on anatase (101): Insights from theory

Author keywords

[No Author keywords available]

Indexed keywords

BISMUTH COMPOUNDS; CHELATION; DENSITY FUNCTIONAL THEORY; LIGANDS; MOLECULAR DYNAMICS; PHOTOVOLTAIC EFFECTS;

EID: 35948973511     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp074349l     Document Type: Article
Times cited : (43)

References (62)
  • 52
    • 35948965879 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 au, 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 au, respectively.
  • 53
    • 35948933317 scopus 로고    scopus 로고
    • The fine integration corresponds to the 6 6 6 6 12 settings of the Itol keyword in Crystal, 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 Crystal, while the ultrafine is 20 20 20 20 30.
  • 55
    • 35948958859 scopus 로고    scopus 로고
    • Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, S. Molekel 4.3; Swiss Center for Scientific Computing, Manno, 2000-2002.
    • Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, S. Molekel 4.3; Swiss Center for Scientific Computing, Manno, 2000-2002.
  • 58
    • 24944578233 scopus 로고    scopus 로고
    • Dovesi, R.; Civalleri, B.; Orlando, R.; Roetti, C.; Saunders, V. R. Ab Initio Quantum Simulation in Solid State Chemistry 1. In Reviews in Computational Chemistry, 21; K. B. Lipkowitz, K. B., Larter, R., Cundari, T. R., Eds.; Wiley-VCH: New York, 2005.
    • Dovesi, R.; Civalleri, B.; Orlando, R.; Roetti, C.; Saunders, V. R. Ab Initio Quantum Simulation in Solid State Chemistry 1. In Reviews in Computational Chemistry, Vol. 21; K. B. Lipkowitz, K. B., Larter, R., Cundari, T. R., Eds.; Wiley-VCH: New York, 2005.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.