Book Chapter

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

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.


    • LCBC-CHAPTER-2003-014

    Record created on 2006-02-27, modified on 2017-05-12


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