Michele Nottoli

University of Stuttgart — Germany

Physics and Astronomy · Physical Sciences

13h-index656citations33works2.92yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(18), Advanced Chemical Physics Studies(9), Photoreceptor and optogenetics research(8), Photochemistry and Electron Transfer Studies(7), Photosynthetic Processes and Mechanisms(5)

Publications33 total

Making excited state MD faster: extrapolation of transition densities for TD-DFT calculations
2026
Grassmann Extrapolation for Accelerating Geometry Optimization
Journal of Chemical Theory and Computation·2025· 3 cited
A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix
ArXiv.org·2025Open Access
Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol
The Journal of Physical Chemistry Letters·2024· 4 citedOpen Access
ddX: Polarizable continuum solvation from small molecules to proteins
Wiley Interdisciplinary Reviews Computational Molecular Science·2024· 8 citedOpen Access
ddX: Polarizable Continuum Solvation from Small Molecules to Proteins
2024Open Access
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics
The Journal of Chemical Physics·2024· 9 citedOpen Access
ddX: Polarizable Continuum Solvation from Small Molecules to Proteins
2024· 2 citedOpen Access
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
arXiv (Cornell University)·2024Open 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
Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method
The Journal of Chemical Physics·2023· 8 cited
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
The Journal of Physical Chemistry B·2022· 9 citedOpen Access
Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method
The Journal of Chemical Physics·2022· 7 cited
A ΔSCF model for excited states within a polarisable embedding
Molecular Physics·2022· 8 citedOpen Access
Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method
2022· 1 citedOpen Access
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·2022· 10 citedOpen Access
Linear scaling computation of forces for the domain-decomposition linear Poisson--Boltzmann method
arXiv (Cornell University)·2022· 2 citedOpen Access
Source Data for the publication "From crystallographic data to solution structure of photoreceptors: the case of AppA BLUF domain"
Zenodo (CERN European Organization for Nuclear Research)·2021Open Access
Source Data for the publication "From crystallographic data to solution structure of photoreceptors: the case of AppA BLUF domain"
Zenodo (CERN European Organization for Nuclear Research)·2021Open Access
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation
Journal of Chemical Theory and Computation·2021· 15 citedOpen Access
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Frequent Co-authors

Filippo Lipparini(23), Benedetta Mennucci(18), Lorenzo Cupellini(17), Benjamin Stamm(12), Aleksandr Mikhalev(7), Mattia Bondanza(6), Shaima Hashem(6), Veronica Macaluso(6), Abhinav Jha(5), Patrizia Mazzeo(3), Giovanni Scalmani(3), Michael F. Herbst(3), Tommaso Nottoli(2), Chaoyu Quan(2), Sandro Jurinovich(1), Alastair T. Gardiner(1), Richard J. Cogdell(1), Felipe Cardoso Ramos(1), Giovanni Granucci(1), Carles Curutchet(1)