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

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

*Corresponding author for this work

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