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Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable

Todor Dudev1, Mike Devereux, Markus Meuwly

  • 1Faculty of Chemistry and Pharmacy, University of Sofia, 1164 Sofia, Bulgaria.

Journal of Computational Chemistry
|December 30, 2014
PubMed

Keywords:
O, N, S, and Se ligandsalkali metal cationsenergy decompositionpolarizable molecular mechanicsquantum chemistry

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