A GPAW Implementation of QM/MM Electrostatic Embedding and...

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Journal of Chemical Theory and Computation 2017 / 10

A GPAW Implementation of QM/MM Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Dohn, Asmus O, Jónsson, Elvar Örn, Levi, Gianluca, Mortensen, Jens Jørgen, Lopez-Acevedo, Olga, Thygesen, Kristian S., Jacobsen, Karsten W., Ulstrup, Jens, Henriksen, Niels E., Moller, Klaus Braagaard
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Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.7b00621
Date:
October, 2017
File:
PDF, 1.84 MB
english, 2017
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