Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones...

Molecules 2018 / 11 Vol. 23; Iss. 11

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles

Ougaard Dohn, Asmus, Selli, Daniele, Fazio, Gianluca, Ferraro, Lorenzo, Mortensen, Jens, Civalleri, Bartolomeo, Di Valentin, Cristiana
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Volume:
23
Language:
english
Journal:
Molecules
DOI:
10.3390/molecules23112958
Date:
November, 2018
File:
PDF, 5.72 MB
english, 2018
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