| Year |
Citation |
Score |
| 2022 |
Loco D, Chataigner I, Piquemal JP, Spezia R. Efficient and Accurate Description of Diels-Alder Reactions using Density Functional Theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 35696652 DOI: 10.1002/cphc.202200349 |
0.549 |
|
| 2022 |
El Khoury L, Jing Z, Cuzzolin A, Deplano A, Loco D, Sattarov B, Hédin F, Wendeborn S, Ho C, El Ahdab D, Jaffrelot Inizan T, Sturlese M, Sosic A, Volpiana M, Lugato A, et al. Computationally driven discovery of SARS-CoV-2 M inhibitors: from design to experimental validation. Chemical Science. 13: 3674-3687. PMID 35432906 DOI: 10.1039/d1sc05892d |
0.692 |
|
| 2021 |
Loco D, Lagardère L, Adjoua O, Piquemal JP. Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity. Accounts of Chemical Research. PMID 33961401 DOI: 10.1021/acs.accounts.0c00662 |
0.724 |
|
| 2020 |
Loco D, Spezia R, Cartier F, Chataigner I, Piquemal JP. Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions. Chemical Communications (Cambridge, England). PMID 32432613 DOI: 10.1039/D0Cc01938K |
0.529 |
|
| 2019 |
Loco D, Lagardère L, Cisneros GA, Scalmani G, Frisch M, Lipparini F, Mennucci B, Piquemal JP. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. Chemical Science. 10: 7200-7211. PMID 31588288 DOI: 10.1039/C9Sc01745C |
0.763 |
|
| 2019 |
Loco D, Protti S, Mennucci B, Mezzetti A. 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. 1182: 283-291. DOI: 10.1016/J.Molstruc.2018.12.085 |
0.593 |
|
| 2018 |
Loco D, Buda F, Lugtenburg J, Mennucci B. The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment. The Journal of Physical Chemistry Letters. 2404-2410. PMID 29683674 DOI: 10.1021/Acs.Jpclett.8B00763 |
0.594 |
|
| 2018 |
Loco D, Jurinovich S, Cupellini L, Menger MFSJ, Mennucci B. The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 29577138 DOI: 10.1039/C8Pp00033F |
0.725 |
|
| 2018 |
Caprasecca S, Cupellini L, Jurinovich S, Loco D, Lipparini F, Mennucci B. A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2264-6 |
0.742 |
|
| 2018 |
Loco D, Cupellini L. Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review International Journal of Quantum Chemistry. 119: e25726. DOI: 10.1002/Qua.25726 |
0.655 |
|
| 2017 |
Loco D, Gelfand N, Jurinovich S, Protti S, Mezzetti A, Mennucci B. 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. PMID 29236493 DOI: 10.1021/Acs.Jpca.7B10463 |
0.624 |
|
| 2017 |
Loco D, Lagardère L, Caprasecca S, Lipparini F, Mennucci B, Piquemal JP. Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. Journal of Chemical Theory and Computation. 13: 4025-4033. PMID 28759205 DOI: 10.1021/Acs.Jctc.7B00572 |
0.755 |
|
| 2016 |
Loco D, Polack É, Caprasecca S, Lagardère L, Lipparini F, Piquemal JP, Mennucci B. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. Journal of Chemical Theory and Computation. 12: 3654-61. PMID 27340904 DOI: 10.1021/Acs.Jctc.6B00385 |
0.73 |
|
| 2015 |
Loco D, Jurinovich S, Bari LD, Mennucci B. A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved? Physical Chemistry Chemical Physics : Pccp. PMID 26646952 DOI: 10.1039/C5Cp06341H |
0.572 |
|
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