| Year |
Citation |
Score |
| 2024 |
Nottoli M, Vanich E, Cupellini L, Scalmani G, Pelosi C, Lipparini F. Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol. The Journal of Physical Chemistry Letters. 15: 7992-7999. PMID 39078659 DOI: 10.1021/acs.jpclett.4c01550 |
0.759 |
|
| 2024 |
Bondanza M, Nottoli T, Nottoli M, Cupellini L, Lipparini F, Mennucci B. The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics. The Journal of Chemical Physics. 160. PMID 38557842 DOI: 10.1063/5.0198251 |
0.776 |
|
| 2022 |
Nottoli M, Mikhalev A, Stamm B, Lipparini F. Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library. The Journal of Physical Chemistry. B. PMID 36265187 DOI: 10.1021/acs.jpcb.2c04579 |
0.72 |
|
| 2022 |
Mancini G, Fusè M, Lipparini F, Nottoli M, Scalmani G, Barone V. Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters. Journal of Chemical Theory and Computation. 18: 2479-2493. PMID 35257572 DOI: 10.1021/acs.jctc.2c00046 |
0.759 |
|
| 2021 |
Hashem S, Macaluso V, Nottoli M, Lipparini F, Cupellini L, Mennucci B. From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain. Chemical Science. 12: 13331-13342. PMID 34777752 DOI: 10.1039/d1sc03000k |
0.717 |
|
| 2021 |
Nottoli M, Nifosì R, Mennucci B, Lipparini F. Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. Journal of Chemical Theory and Computation. PMID 34476941 DOI: 10.1021/acs.jctc.1c00555 |
0.775 |
|
| 2021 |
Macaluso V, Hashem S, Nottoli M, Lipparini F, Cupellini L, Mennucci B. Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics. The Journal of Physical Chemistry. B. PMID 34476939 DOI: 10.1021/acs.jpcb.1c05753 |
0.728 |
|
| 2021 |
Nottoli M, Bondanza M, Lipparini F, Mennucci B. An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone. The Journal of Chemical Physics. 154: 184107. PMID 34241028 DOI: 10.1063/5.0046844 |
0.782 |
|
| 2021 |
Nottoli M, Cupellini L, Lipparini F, Granucci G, Mennucci B. Multiscale Models for Light-Driven Processes. Annual Review of Physical Chemistry. PMID 33561359 DOI: 10.1146/annurev-physchem-090419-104031 |
0.776 |
|
| 2020 |
Nottoli M, Lipparini F. General formulation of polarizable embedding models and of their coupling. The Journal of Chemical Physics. 153: 224108. PMID 33317291 DOI: 10.1063/5.0035165 |
0.71 |
|
| 2020 |
Nottoli M, Mennucci B, Lipparini F. Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA. Physical Chemistry Chemical Physics : Pccp. PMID 32844823 DOI: 10.1039/D0Cp03688A |
0.8 |
|
| 2020 |
Bondanza M, Nottoli M, Cupellini L, Lipparini F, Mennucci B. Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? Physical Chemistry Chemical Physics : Pccp. PMID 32588851 DOI: 10.1039/D0Cp02119A |
0.77 |
|
| 2019 |
Cardoso Ramos F, Nottoli M, Cupellini L, Mennucci B. The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling. Chemical Science. 10: 9650-9662. PMID 32055335 DOI: 10.1039/C9Sc02886B |
0.763 |
|
| 2019 |
Nottoli M, Stamm B, Scalmani G, Lipparini F. Quantum calculations in solution of energies, structures and properties with a domain decomposition polarizable continuum model. Journal of Chemical Theory and Computation. PMID 31509412 DOI: 10.1021/Acs.Jctc.9B00640 |
0.735 |
|
| 2019 |
Cupellini L, Bondanza M, Nottoli M, Mennucci B. Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation. Biochimica Et Biophysica Acta. Bioenergetics. PMID 31386831 DOI: 10.1016/J.Bbabio.2019.07.004 |
0.772 |
|
| 2018 |
Nottoli M, Jurinovich S, Cupellini L, Gardiner AT, Cogdell R, Mennucci B. The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria. Photosynthesis Research. PMID 29502240 DOI: 10.1007/S11120-018-0492-1 |
0.753 |
|
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