2022
2021
Burger, S.; Lipparini, F.; Gauss, J.; Stopkowicz, S.
NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals
J. Chem. Phys. 155, 59633 (2021). <Read>
Loos, P.-F.; Matthews, D. A.; Lipparini, F.; Jacquemin, D.
How accurate are EOM-CC4 vertical excitation energies?
J. Chem. Phys. 154, 221103 (2021). <Read>
Macaluso, V.; Hashem, S.; Nottoli, M.; Lipparini, F.; Cupellini, L.; Mennucci, B.
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics
J. Phys. Chem. B 125, 10282–10292 (2021).<Read>
Nottoli, T.; Lipparini, F.
Is there a quadruple Fe-C bond in FeC(CO)3?
Computation 9, 95 (2021). <Read>
Nottoli, M., Bondanza, M., Lipparini, F. & Mennucci, B.
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone
J. Chem. Phys. 154, 184107 (2021). <Read>
Nottoli, M., Cupellini, L., Lipparini, F., Granucci, G. & Mennucci, B.
Multiscale Models for Light-Driven Processes
Annu. Rev. Phys. Chem. (2021) 72, 489–513.<Read>
Cardoso Ramos, F., Cupellini, L. & Mennucci, B.
Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence.
J. Phys. Chem. B 125, 1768–1777 (2021). <Read>
Macaluso, V., Salvadori, G., Cupellini, L. & Mennucci, B.
The structural changes in the signaling mechanism of bacteriophytochromes in solution revealed by a multiscale computational investigation.
Chemical Science (2021) 12, 5555-5565 <Read>
Mascoli, V. , Liguori, N., Cupellini, L., Mennucci, B., Croce, R.
Uncovering the interactions driving carotenoid binding in light-harvesting complexes.
Chemical Science (2021) 12, 5113–5122 <Read>
Nottoli, T.; Gauss, J.; Lipparini, F.
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals
Mol. Phys. , e1974590 (2021). <Read>
Pollastrini, M.; Lipparini, F.; Pasquinelli, L.; Balzano, F.; Barretta, G. U.; Pescitelli, G.; Angelici, G.
A Proline Mimetic for the Design of New Stable Secondary Structures: Solvent-Dependent Amide Bond Isomerization of (S)-Indoline-2-carboxylic Acid Derivatives
J. Org. Chem. , 86, 7946–7954 (2021). <Read>
Véril, M.; Scemama, A.; Caffarel, M.; Lipparini, F.; Boggio-Pasqua, M.; Jacquemin, D.; Loos, P.-F.
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
Wiley Interdiscip. Rev. Comput. Mol. Sci. , (2021). <Read>
Bondanza, M., Jacquemin, D. & Mennucci, B.
Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems.
J. Phys. Chem. Lett. (2021) 6604–6612 <Read>