Publications

Grazioli, L., Hu, Y., Nottoli, T., Lipparini, F., Cancès, E. (2026).
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II: CASSCF.
arXiv:2604.13753.

Hu, Y., Grazioli, L. (2026).
Constrained dynamics for searching saddle points on general Riemannian manifolds.
arXiv:2601.03931.

Grazioli, L., Hu, Y., Cancès, E. (2026).
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part I: General framework, application to Hartree-Fock and DFT.
Journal of Chemical Physics, 164, 064101.

Grazioli, L., Kitsaras, M.-P., Stopkowicz, S. (2025).
Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields.
Journal of Chemical Theory and Computation, 21(24), 12634–12651.

Kitsaras, M.-P., Grazioli, L., Stopkowicz, S. (2024).
The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field.
Journal of Chemical Physics, 160, 094112.

Hampe, F., Stopkowicz, S., Gross, N., Kitsaras, M.-P., Grazioli, L., Blaschke, S., Monzel, L., Yergün, Ü. P.
QCUMBRE: Quantum Chemical Utility enabling Magnetic-field dependent investigations Benefitting from Rigorous Electron-correlation treatment.
Software package: https://www.qcumbre.org

Grazioli, L., Schleicher, L. T., Stopkowicz, S., Gauss, J. (2024).
Theoretical Prediction of Closed-Shell Paramagnetism for Scandium and Yttrium Hydride.
Journal of Computational Chemistry, 45(15), 1215–1223.

Riso, R. R., Grazioli, L., Ronca, E., Giovannini, T., Koch, H. (2023).
Strong coupling in chiral cavities: nonperturbative framework for enantiomer discrimination.
Physical Review X, 13(3), 031002.

Giovannini, T., Grazioli, L., Ambrosetti, M., Cappelli, C. (2019).
Calculation of IR spectra with a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles.
Journal of Chemical Theory and Computation, 15(10), 5495–5507.