Publications

Michele Nottoli, Riccardo Nifosì, Benedetta Mennucci, and Filippo Lipparini. Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. Journal of Chemical Theory and Computation, (17)9:5661--5672, American Chemical Society (ACS), September 2021. [PUMA: myown chemistry pcm theoretical multiscale qmmm] URL

Michele Nottoli, Benedetta Mennucci, and Filippo Lipparini. Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA. Physical Chemistry Chemical Physics, (22)35:19532--19541, Royal Society of Chemistry (RSC), 2020. [PUMA: myown bomd qmmm] URL

Giordano Mancini, Marco Fusè, Filippo Lipparini, Michele Nottoli, Giovanni Scalmani, and Vincenzo Barone. 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)4:2479--2493, American Chemical Society (ACS), March 2022. [PUMA: myown qmmm] URL

Shaima Hashem, Veronica Macaluso, Michele Nottoli, Filippo Lipparini, Lorenzo Cupellini, and Benedetta Mennucci. From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain. Chemical Science, (12)40:13331--13342, Royal Society of Chemistry (RSC), 2021. [PUMA: myown appa chemistry computational qmmm] URL

Michele Nottoli, Mattia Bondanza, Filippo Lipparini, and Benedetta Mennucci. 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)18:184107, AIP Publishing, May 2021. [PUMA: myown bomd qmmm flavone] URL

Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Giovanni Granucci, and Benedetta Mennucci. Multiscale Models for Light-Driven Processes. Annual Review of Physical Chemistry, (72)1:489--513, Annual Reviews, April 2021. [PUMA: myown review qmmm] URL

Mattia Bondanza, Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, and Benedetta Mennucci. Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?. Physical Chemistry Chemical Physics, (22)26:14433--14448, Royal Society of Chemistry (RSC), 2020. [PUMA: myown qmmm] URL

Mattia Bondanza, Tommaso Nottoli, Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, and Benedetta Mennucci. The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics. The Journal of Chemical Physics, (160)13AIP Publishing, April 2024. [PUMA: chemistry nmh ians qmmm] URL

Michele Nottoli, Patrizia Mazzeo, Filippo Lipparini, Lorenzo Cupellini, and Benedetta Mennucci. A ΔSCF model for excited states within a polarisable embedding. Molecular Physics, Informa UK Limited, June 2022. [PUMA: myown qmmm] URL

Veronica Macaluso, Shaima Hashem, Michele Nottoli, Filippo Lipparini, Lorenzo Cupellini, and Benedetta Mennucci. Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics. The Journal of Physical Chemistry B, (125)36:10282--10292, American Chemical Society (ACS), September 2021. [PUMA: myown appa multiscale qmmm] URL

Michele Nottoli, and Filippo Lipparini. General formulation of polarizable embedding models and of their coupling. The Journal of Chemical Physics, (153)22:224108, AIP Publishing, December 2020. [PUMA: myown qmmm] URL