Density functional theory-based molecular dynamics simulation of acid-catalyzed chemical reactions in liquid trioxane

Journal of the American Chemical Society

Volumn 119, Issue 31, 1997, Pages 7218-7229

  Curioni, Alessandro ^a,b   Sprik, Michiel ^a   Andreoni, Wanda ^a   Schiffer, Heinz ^c   Hutter, Jürg ^a,d   Parrinello, Michele ^a,d  

^a IBM RESEARCH ZURICH   (Switzerland)

^b SCUOLA NORMALE SUPERIORE   (Italy)

^c SANOFI   (France)

^d MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

1,3,5 TRIOXANE; DIOXANE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; LIQUID; MOLECULAR DYNAMICS; POLYMERIZATION; THEORY; THERMODYNAMICS;

EID: 0030852233     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja970935o     Document Type: Article

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