Exploració per tema "Car parrinello molecular dynamics"
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Aqueous halide potentials from force matching of Car-Parrinello data
(Elsevier, 2012-02-15)
Article
Accés restringit per política de l'editorialRecently many various research groups have devoted a huge effort to develop a realistic classical force field for ions in water. The parametrization techniques used could be gathered into two classes: (i) fit of the ...