A theoretical study of cohesion, structural deformation, inclusion, and dynamics in porous hydrogen-bonded molecular networks

Journal of the American Chemical Society

Volumn 129, Issue 12, 2007, Pages 3621-3626

  Trolliet, Cédric ^a   Poulet, Guillaume ^b   Tuel, Alain ^a   Wuest, James D ^c   Sautet, Philippe ^b  

^a CNRS   (France)

^b UNIVERSITÉ DE LYON   (France)

^c UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; DEFORMATION; INCLUSIONS; MOLECULAR DYNAMICS; POROSITY;

COHESIVE ENERGY; MOLECULAR NETWORKS; STRUCTURAL DEFORMATION;

HYDROGEN BONDS;

PYRIDONE DERIVATIVE;

AB INITIO CALCULATION; ACCURACY; ANISOTROPY; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CRYSTAL; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DYNAMICS; ENERGY; HYDROGEN BOND; MATERIALS TESTING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULE; POROSITY; QUANTITATIVE ANALYSIS; SIMULATION; THEORETICAL STUDY;

EID: 33947683163     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja067844o     Document Type: Article

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