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QM/AMOEBA description of properties and dynamics of embedded molecules
WIREs Comput. Mol. Sci. 2023, e1674
https://doi.org/10.1002/wcms.1674
Nottoli, T., Burger, S., Stopkowicz, S., Gauss, J., Lipparini, F.
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and the Cholesky Decomposition
J. Chem. Phys. 2022, 157, 084122
https://doi.org/10.1063/5.0101838
Nottoli, M. Nifosì, R., Mennucci, B., Lipparini, F.
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation
J. Chem. Theory Comput. 2021, 17 (9), 5661-5672
https://doi.org/10.1021/acs.jctc.1c00555
Polack, É, Dusson, G., Stamm, B., Lipparini, F.
Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics
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https://doi.org/10.1021/acs.jctc.1c00751
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General Linear Scaling Implementation of Polarizable Embedding Schemes
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https://doi.org/10.1021/acs.jctc.9b00585