Advances in density-functional-based modeling techniques - Recent extensions of the Car-Parrinello approach
Sebastiani, Daniel; Roethlisberger, Ursula
2003

Abstract

A review discusses the basic concepts of the Car-Parrinello method, some of the recent methodol. extensions, focusing on aspects with potential interest for applications in medicinal chem., and the advantages and limitations of new modeling tools.

Details

Title Advances in density-functional-based modeling techniques - Recent extensions of the Car-Parrinello approach
Author(s) Sebastiani, Daniel ; Roethlisberger, Ursula
Published in Methods and Principles in Medicinal Chemistry
Series Methods and Principles in Medicinal Chemistry, 17
Pages 5-39
Date 2003
Publisher Weinheim, Wiley-VCH
Laboratories LCBC
Record Appears in Scientific production and competences > SB - School of Basic Sciences > ISIC - Institute of Chemical Sciences and Engineering > LCBC - Laboratory of Computational Chemistry and Biochemistry
Peer-reviewed publications
Work produced at EPFL
Book chapters
Published
Record creation date 2006-02-27

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