Advances in density-functional-based modeling techniques - Recent extensions of the Car-Parrinello approach

Sebastiani, DanielRoethlisberger, Ursula2006-02-272006-02-272006-02-272003https://infoscience.epfl.ch/handle/20.500.14299/226204A 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.Advances in density-functional-based modeling techniques - Recent extensions of the Car-Parrinello approachtext::book/monograph::book part or chapter