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

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Authors: Asmus Ougaard Dohn, Daniele Selli, Gianluca Fazio, Lorenzo Ferraro, Jens Mortensen, Bartolomeo Civalleri, Cristiana Di Valentin

Journal title: Molecules

Journal number: 23/11

Journal publisher: Multidisciplinary Digital Publishing Institute (MDPI)

Published year: 2018

Published pages: 2958

DOI identifier: 10.3390/molecules23112958

ISSN: 1420-3049