Daniele Loco

Physics and Astronomy · Physical Sciences

13h-index766citations23works4.52yr avg
OpenAlex↗ORCID↗Google Scholar↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Spectroscopy and Quantum Chemical Studies(15), Photochemistry and Electron Transfer Studies(8), Advanced Chemical Physics Studies(6), Protein Structure and Dynamics(3), Machine Learning in Materials Science(3)

Publications23 total

Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer
ArXiv.org·2025Open Access
Leveraging analog quantum computing with neutral atoms for solvent configuration prediction in drug discovery
Physical Review Research·2024· 9 citedOpen Access
Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery
arXiv (Cornell University)·2023· 2 citedOpen Access
<scp>QM</scp>/<scp>AMOEBA</scp> description of properties and dynamics of embedded molecules
Wiley Interdisciplinary Reviews Computational Molecular Science·2023· 24 citedOpen Access
Polarizable multiscale dynamics for probing solvent and complex environments
Photochemistry·2022Open Access
Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory**
ChemPhysChem·2022· 19 citedOpen Access
Efficient and accurate description of Diels-Alderreactions using density functional theory
2022Open Access
Computationally driven discovery of SARS-CoV-2 M<sup>pro</sup>inhibitors: from design to experimental validation
Chemical Science·2022· 39 citedOpen Access
Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation (preprint)
arXiv (Cornell University)·2021· 1 citedOpen Access
Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity
Accounts of Chemical Research·2021· 31 citedOpen Access
Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions
2020Open Access
Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions
2020· 2 citedOpen Access
Solvation effects drive the selectivity in Diels–Alder reaction under hyperbaric conditions
Chemical Communications·2020· 20 citedOpen Access
Critical assessment of solvent effects on absorption and fluorescence of 3HF in acetonitrile in the QM/PCM framework: A synergic computational and experimental study
Journal of Molecular Structure·2019· 13 cited
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
Chemical Science·2019· 70 citedOpen Access
Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review
International Journal of Quantum Chemistry·2018· 69 citedOpen Access
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes
Theoretical Chemistry Accounts·2018· 9 cited
The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment
The Journal of Physical Chemistry Letters·2018· 34 citedOpen Access
The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach
Photochemical & Photobiological Sciences·2018· 59 citedOpen Access
Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV–Vis and Fluorescence Spectra: An Integrated Strategy
The Journal of Physical Chemistry A·2017· 24 cited
page 1 of 2Next →

Frequent Co-authors

Jean‐Philip Piquemal(15), Benedetta Mennucci(10), Louis Lagardère(7), Filippo Lipparini(5), Riccardo Spezia(5), Isabelle Chataigner(5), Lorenzo Cupellini(4), Sandro Jurinovich(4), Stefano Caprasecca(3), F Cartier(3), Alberto Cuzzolin(2), Alessandro Deplano(2), Boris Sattarov(2), Florent Hédin(2), Sebastian Wendeborn(2), Chris Ho(2), Alice Sosic(2), Martina Volpiana(2), Angela Lugato(2), Marco Barone(2)