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List of works by Daniele Loco

A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

scientific article published on 31 July 2017

Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy.

scientific article published on 13 December 2017

Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions

scientific article published on 20 May 2020

The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment

scientific article published on 25 April 2018

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

scientific article published on 26 March 2018

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

scientific article published on 11 June 2019

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