Universal QM/MM approaches for general nanoscale applications
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …
chemical phenomena in complex molecular environments. Whereas this modeling approach …
Molecular spectroscopy of aqueous solutions: a theoretical perspective
Computational spectroscopy is an invaluable tool to both accurately reproduce the spectra
of molecular systems and provide a rationalization for the underlying physics. However, the …
of molecular systems and provide a rationalization for the underlying physics. However, the …
Polarizable embedding QM/MM: the future gold standard for complex (bio) systems?
Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …
embedded in complex biological matrices. However, in their common formulation, mutual …
Hybrid QM/classical models: Methodological advances and new applications
F Lipparini, B Mennucci - Chemical Physics Reviews, 2021 - pubs.aip.org
Hybrid methods that combine quantum mechanical descriptions with classical models are
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …
Polarizable QM/MM approach with fluctuating charges and fluctuating dipoles: the QM/FQFμ model
The novel polarizable FQFμ force field is proposed and coupled to a quantum mechanical
(QM) SCF Hamiltonian. The peculiarity of the resulting QM/FQFμ approach stands in the fact …
(QM) SCF Hamiltonian. The peculiarity of the resulting QM/FQFμ approach stands in the fact …
Conical intersection in chemiluminescence of cyclic peroxides
L Yue, YJ Liu - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Chemiluminescence (CL) utilizing chemiexcitation for energy transformation is one of the
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects
T Giovannini, P Lafiosca, B Chandramouli… - The Journal of …, 2019 - pubs.aip.org
In this paper, we have extended to the calculation of hyperfine coupling constants, the model
recently proposed by some of the present authors [Giovannini et al., J. Chem. Theory …
recently proposed by some of the present authors [Giovannini et al., J. Chem. Theory …
Electronic transitions for a fully polarizable qm/mm approach based on fluctuating charges and fluctuating dipoles: linear and corrected linear response regimes
The fully polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approach based
on fluctuating charges and fluctuating dipoles, named QM/FQFμ [T. Giovannini et al., J …
on fluctuating charges and fluctuating dipoles, named QM/FQFμ [T. Giovannini et al., J …
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was
reported, where outer molecular mechanical (MM) charges [> 10 Å from the quantum …
reported, where outer molecular mechanical (MM) charges [> 10 Å from the quantum …
Calculation of ir spectra with a fully polarizable qm/mm approach based on fluctuating charges and fluctuating dipoles
T Giovannini, L Grazioli, M Ambrosetti… - Journal of chemical …, 2019 - ACS Publications
The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles,
named QM/FQFμ (J. Chem. Theory Comput. 2019, 15, 2233–2245), is extended to the …
named QM/FQFμ (J. Chem. Theory Comput. 2019, 15, 2233–2245), is extended to the …