Application of density functional theory based Car-Parrinello simulations to the study of catalytic processes

Simone Raugei, Dongsup Kim, Michael L. Klein

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3 Citations (Scopus)


We review recent applications of density functional theory based Car-Parrinello molecular dynamics simulations to the study of the structure and reactivity of liquid superacids. We first discuss the nature of an excess proton in liquid hydrofluoric acid, which can be considered as the simplest model of a liquid superacid. Then, we analyze the origin of the superacidity of real superacids in two limiting cases, namely in boron triflouride and antimony pentafluoride in hydrofluoric acid solutions, which are one of the weakest and the strongest known superacids, respectively. We conclude by discussing some aspects of the chemical reactivity of carbon monoxide and simple hydrocarbons in SbF5/HF solutions.

Original languageEnglish
Pages (from-to)149-165
Number of pages17
JournalQuantitative Structure-Activity Relationships
Issue number2
Publication statusPublished - Jan 1 2002


ASJC Scopus subject areas

  • Pharmacology

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