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Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption
Kadantsev, Eugene S., Boyd, Peter G., Daff, Thomas D., Woo, Tom K.Volume:
4
Language:
english
Journal:
The Journal of Physical Chemistry Letters
DOI:
10.1021/jz401479k
Date:
September, 2013
File:
PDF, 1.54 MB
english, 2013