Daniele Loco

6PUBLICATIONS
7CO-AUTHORS
Catalysis and mechanisms of reactionsComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Optical properties of materialsTheoretical quantum chemistryStatistical mechanics in chemistry
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Publications (6)

|May 07, 2021
Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity.

Daniele Loco, Louis Lagardère, Olivier Adjoua

|May 21, 2020
Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions.

Daniele Loco, Riccardo Spezia, François Cartier

|Oct 08, 2019
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings.

Daniele Loco, Louis Lagardère, Gérardo A Cisneros

|Apr 24, 2018
The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment.

Daniele Loco, Francesco Buda, Johan Lugtenburg

|Dec 14, 2017
Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy.

Daniele Loco, Natalia Gelfand, Sandro Jurinovich

|Aug 01, 2017
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

Daniele Loco, Louis Lagardère, Stefano Caprasecca

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Frequent Collaborators

4 joint publications

Benedetta Mennucci

4 joint publications

Jean-Philip Piquemal

2 joint publications

Filippo Lipparini

1 joint publications

Natalia Gelfand