First-principles simulations of aqueous solutions
نویسندگان
چکیده
منابع مشابه
First principles simulations
In this paper we outline the major features of the "ab-initio" simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method. We discuss the limitations of the standard scheme, as welt as recent developments proposed in order to extend the reach of the method. Mo...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2007
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/78/1/012065