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Michele Nottoli
Michele Nottoli
Email verificata su mathematik.uni-stuttgart.de
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Polarizable embedding QM/MM: the future gold standard for complex (bio) systems?
M Bondanza, M Nottoli, L Cupellini, F Lipparini, B Mennucci
Physical Chemistry Chemical Physics 22 (26), 14433-14448, 2020
1362020
The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria
M Nottoli, S Jurinovich, L Cupellini, AT Gardiner, R Cogdell, B Mennucci
Photosynthesis research 137, 215-226, 2018
642018
Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation
L Cupellini, M Bondanza, M Nottoli, B Mennucci
Biochimica et Biophysica Acta (BBA)-Bioenergetics 1861 (4), 148049, 2020
372020
Multiscale models for light-driven processes
M Nottoli, L Cupellini, F Lipparini, G Granucci, B Mennucci
Annual Review of Physical Chemistry 72, 489-513, 2021
322021
The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling
FC Ramos, M Nottoli, L Cupellini, B Mennucci
Chemical Science 10 (42), 9650-9662, 2019
322019
Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA
M Nottoli, B Mennucci, F Lipparini
Physical Chemistry Chemical Physics 22 (35), 19532-19541, 2020
232020
General formulation of polarizable embedding models and of their coupling
M Nottoli, F Lipparini
The Journal of Chemical Physics 153 (22), 2020
202020
Quantum calculations in solution of energies, structures, and properties with a domain decomposition polarizable continuum model
M Nottoli, B Stamm, G Scalmani, F Lipparini
Journal of Chemical Theory and Computation 15 (11), 6061-6073, 2019
162019
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone
M Nottoli, M Bondanza, F Lipparini, B Mennucci
The Journal of Chemical Physics 154 (18), 2021
122021
Energy, structures, and response properties with a fully coupled QM/AMOEBA/ddCOSMO implementation
M Nottoli, R Nifosì, B Mennucci, F Lipparini
Journal of Chemical Theory and Computation 17 (9), 5661-5672, 2021
112021
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain
S Hashem, V Macaluso, M Nottoli, F Lipparini, L Cupellini, B Mennucci
Chemical Science 12 (40), 13331-13342, 2021
112021
Ultrafast transient infrared spectroscopy of photoreceptors with polarizable QM/MM dynamics
V Macaluso, S Hashem, M Nottoli, F Lipparini, L Cupellini, B Mennucci
The Journal of Physical Chemistry B 125 (36), 10282-10292, 2021
102021
Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method
A Mikhalev, M Nottoli, B Stamm
The Journal of Chemical Physics 157 (11), 2022
72022
A ΔSCF model for excited states within a polarisable embedding
M Nottoli, P Mazzeo, F Lipparini, L Cupellini, B Mennucci
Molecular Physics 121 (9-10), e2089605, 2023
62023
Molecular dynamics simulations enforcing nonperiodic boundary conditions: new developments and application to the solvent shifts of nitroxide magnetic parameters
G Mancini, M Fusè, F Lipparini, M Nottoli, G Scalmani, V Barone
Journal of Chemical Theory and Computation 18 (4), 2479-2493, 2022
62022
QM/AMOEBA description of properties and dynamics of embedded molecules
M Nottoli, M Bondanza, P Mazzeo, L Cupellini, C Curutchet, D Loco, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (6), e1674, 2023
52023
Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method
A Jha, M Nottoli, A Mikhalev, C Quan, B Stamm
The Journal of Chemical Physics 158 (10), 2023
42023
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
M Nottoli, A Mikhalev, B Stamm, F Lipparini
The Journal of Physical Chemistry B 126 (43), 8827-8837, 2022
42022
Computation of forces arising from the linear Poisson–Boltzmann method in the domain-decomposition paradigm
A Jha, M Nottoli, C Quan, B Stamm
arXiv preprint arXiv:2203.00552, 2022
22022
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics
M Bondanza, T Nottoli, M Nottoli, L Cupellini, F Lipparini, B Mennucci
The Journal of Chemical Physics 160 (13), 2024
2024
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