This image shows Michele Nottoli

Michele Nottoli

Ph.D.

Postdoc, research assistant
Institute of Applied Analysis and Numerical Simulation
Numerical Mathematics for High Performance Computing

Contact

+49 711 685 65543
 +4971168565507

Pfaffenwaldring 57
70569 Stuttgart
Germany
Room: 7.155

Office Hours

Thursday, 02:00 - 03:00 pm

  1. Jha, A., Nottoli, M., Mikhalev, A., Quan, C., & Stamm, B. (2023). Linear Scaling Computation of Forces for the Domain-Decomposition Linear Poisson--Boltzmann Method. The Journal of Chemical Physics, 158, 104105. https://doi.org/10.1063/5.0141025
  2. Nottoli, M., Mikhalev, A., Stamm, B., & Lipparini, F. (2022). Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library. The Journal of Physical Chemistry B, 126(43), 8827--8837. https://doi.org/10.1021/acs.jpcb.2c04579
  3. Mikhalev, A., Nottoli, M., & Stamm, B. (2022). Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method. The Journal of Chemical Physics, 157(11), 114103. https://doi.org/10.1063/5.0104536
  4. Nottoli, M., Mazzeo, P., Lipparini, F., Cupellini, L., & Mennucci, B. (2022). A ΔSCF model for excited states within a polarisable embedding. Molecular Physics. https://doi.org/10.1080/00268976.2022.2089605
  5. Mancini, G., Fusè, M., Lipparini, F., Nottoli, M., Scalmani, G., & Barone, V. (2022). 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. https://doi.org/10.1021/acs.jctc.2c00046
  6. Nottoli, M. (2022). Fast and Accurate Multilayer Polarizable Embedding Strategies for the Static and Dynamic Modeling of Complex Systems. https://etd.adm.unipi.it/theses/available/etd-02082022-163212/
  7. Macaluso, V., Hashem, S., Nottoli, M., Lipparini, F., Cupellini, L., & Mennucci, B. (2021). Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics. The Journal of Physical Chemistry B, 125(36), 10282--10292. https://doi.org/10.1021/acs.jpcb.1c05753
  8. Nottoli, M., Nifosì, R., Mennucci, B., & Lipparini, F. (2021). Energy,  Structures,  and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. Journal of Chemical Theory and Computation, 17(9), 5661--5672. https://doi.org/10.1021/acs.jctc.1c00555
  9. Nottoli, M., Bondanza, M., Lipparini, F., & Mennucci, B. (2021). 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. https://doi.org/10.1063/5.0046844
  10. Nottoli, M., Cupellini, L., Lipparini, F., Granucci, G., & Mennucci, B. (2021). Multiscale Models for Light-Driven Processes. Annual Review of Physical Chemistry, 72(1), 489--513. https://doi.org/10.1146/annurev-physchem-090419-104031
  11. Hashem, S., Macaluso, V., Nottoli, M., Lipparini, F., Cupellini, L., & Mennucci, B. (2021). From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain. Chemical Science, 12(40), 13331--13342. https://doi.org/10.1039/d1sc03000k
  12. Nottoli, M., & Lipparini, F. (2020). General formulation of polarizable embedding models and of their coupling. The Journal of Chemical Physics, 153(22), 224108. https://doi.org/10.1063/5.0035165
  13. Cupellini, L., Bondanza, M., Nottoli, M., & Mennucci, B. (2020). Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation. Biochimica et Biophysica Acta (BBA) - Bioenergetics, 1861(4), 148049. https://doi.org/10.1016/j.bbabio.2019.07.004
  14. Bondanza, M., Nottoli, M., Cupellini, L., Lipparini, F., & Mennucci, B. (2020). Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? Physical Chemistry Chemical Physics, 22(26), 14433--14448. https://doi.org/10.1039/d0cp02119a
  15. Nottoli, M., Mennucci, B., & Lipparini, F. (2020). Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA. Physical Chemistry Chemical Physics, 22(35), 19532--19541. https://doi.org/10.1039/d0cp03688a
  16. Nottoli, M., Stamm, B., Scalmani, G., & Lipparini, F. (2019). Quantum Calculations in Solution of Energies,  Structures,  and Properties with a Domain Decomposition Polarizable Continuum Model. Journal of Chemical Theory and Computation, 15(11), 6061--6073. https://doi.org/10.1021/acs.jctc.9b00640
  17. Ramos, F. C., Nottoli, M., Cupellini, L., & Mennucci, B. (2019). The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling. Chemical Science, 10(42), 9650--9662. https://doi.org/10.1039/c9sc02886b
  18. Nottoli, M., Jurinovich, S., Cupellini, L., Gardiner, A. T., Cogdell, R., & Mennucci, B. (2018). The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria. Photosynthesis Research, 137(2), 215--226. https://doi.org/10.1007/s11120-018-0492-1
  • 10/2022-: Postdoc in numerical mathematics at Universität Stuttgart, with Benjamin Stamm
  • 03/2022-09/2022: Postdoc in theoretical chemistry at Università di Pisa, with Filippo Lipparini and Benedetta Mennucci
  • 02/2022: PhD in theoretical chemistry at Università di Pisa, with Filippo Lipparini and Benedetta Mennucci
  • 10/2018: Master's degree in physical chemistry at Università di Pisa
  • 12/2016: Bachelor degree in chemistry at Università di Pisa
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