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Volumn 120, Issue 7, 1998, Pages 1556-1570

Acidity differences between inorganic solids induced by their framework structure. A combined quantum mechanics/molecular mechanics ab initio study on zeolites

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CRYSTALLOGRAPHY; MOLECULAR INTERACTION; PH; PROTON TRANSPORT; QUANTUM MECHANICS; STRUCTURE ANALYSIS;

EID: 0032564856     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9729037     Document Type: Article
Times cited : (348)

References (80)
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    • (1984) Zeolites: Science and Technology , pp. 529
    • Gabelica, Z.1
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    • note
    • The detailed lattice constants of the MFI and MOR frameworks obtained by lattice energy minimizations can be accessed as Supporting Information in the electronic supporting information of this journal.
  • 58
    • 0040374285 scopus 로고
    • Zeolites and Related Microporous Materials: State of the Art 1994; Weitkamp, J., Karge, H. G., Pfeifer, H., Hölderich, W., Eds.
    • Bieniok, A.; Bürgi, H.-B. In Zeolites and Related Microporous Materials: State of the Art 1994; Weitkamp, J., Karge, H. G., Pfeifer, H., Hölderich, W., Eds. Stud. Surf. Sci. Catal. 1994, 84, 567.
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    • Bieniok, A.1    Bürgi, H.-B.2
  • 61
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    • note
    • 4-faujasite structure obtained with an embedded tri-tetrahedra model revealed that the structure found was lying on a saddle-point of the PES. The QM-Pot energy of the converged structure is by 3 kJ/mol lower. We report here the corresponding correct results.
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    • Private communication
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.