daniele loco
daniele loco
PostDoc, Sorbonne Université, Laboratoire de Chimie Théorique
Adresse e-mail validée de for.unipi.it
Citée par
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A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
D Loco, E Polack, S Caprasecca, L Lagardère, F Lipparini, JP Piquemal, ...
Journal of chemical theory and computation 12 (8), 3654-3661, 2016
Hybrid QM/MM molecular dynamics with AMOEBA polarizable embedding
D Loco, L Lagardère, S Caprasecca, F Lipparini, B Mennucci, ...
Journal of Chemical Theory and Computation 13 (9), 4025-4033, 2017
The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach
D Loco, S Jurinovich, L Cupellini, MFSJ Menger, B Mennucci
Photochemical & Photobiological Sciences 17 (5), 552-560, 2018
Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review
D Loco, L Cupellini
International Journal of Quantum Chemistry, e25726, 2019
The dynamic origin of color tuning in proteins revealed by a carotenoid pigment
D Loco, F Buda, J Lugtenburg, B Mennucci
The journal of physical chemistry letters 9 (9), 2404-2410, 2018
A fast but accurate excitonic simulation of the Electronic Circular Dichroism of Nucleic Acids: how can it be achieved?
D Loco, S Jurinovich, L Di Bari, B Mennucci
Physical Chemistry Chemical Physics, 2015
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
D Loco, L Lagardère, GA Cisneros, G Scalmani, M Frisch, F Lipparini, ...
Chemical science 10 (30), 7200-7211, 2019
Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV–Vis and Fluorescence Spectra: An Integrated Strategy
D Loco, N Gelfand, S Jurinovich, S Protti, A Mezzetti, B Mennucci
The Journal of Physical Chemistry A 122 (1), 390-397, 2018
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes
S Caprasecca, L Cupellini, S Jurinovich, D Loco, F Lipparini, B Mennucci
Theoretical Chemistry Accounts 137 (6), 84, 2018
Critical assessment of solvent effects on absorption and fluorescence of 3HF in acetonitrile in the QM/PCM framework: A synergic computational and experimental study
D Loco, S Protti, B Mennucci, A Mezzetti
Journal of Molecular Structure 1182, 283-291, 2019
Solvation effects drive the selectivity in Diels–Alder reaction under hyperbaric conditions
D Loco, R Spezia, F Cartier, I Chataigner, JP Piquemal
Chemical Communications, 2020
A Hybrid QM/MM method with Polarizable Embedding: from Energies to Dynamics
Simulazione di spettri eccitonici di Dicroismo Circolare di molecole biologiche
Electronic supplementary information The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach
D Loco, S Jurinovich, L Cupellini, M Menger, B Mennucci
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