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Author

Luigi Crisci

3 papers indexed here

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Aug 2026

Topology-dependent refinement of molecular structures and vibrational properties.

High-resolution rotational and vibrational spectroscopies now probe structural effects at a scale where the residual error of practical electronic-structure models is no longer a negligible background. For medium-sized molecules, this issue is especially evident in equilibrium structures, rotational constants, and vibr...

L. Crisci, F. Lazzari, Lina Uribe et al. · 1 citation
Sep 2026

A Continuous Transferable Core–Valence Geometry Correction

Core–valence (CV) correlation causes systematic milliangstrom-scale bond contractions in main-group molecules. We develop an analytic radial model for the structural all-electron–frozen-core (AE–FC) correction otherwise obtained from explicit second-order Møller–Plesset perturbation theory (MP2) calculations. Calibra...

F. Lazzari, L. Crisci, Vincenzo Barone · 0 citations
Jul 2026

Mode-Selective Dual-Level Vibrational Perturbation Theory Assisted by Machine Learning for Rotational and Vibrational Spectra of Benzoic Acid and Aspirin.

The combined microwave/IR analysis supports a controlled, mode-selective high-level correction of low-level or machine-learned anharmonic layers while also clarifying the limits of the strategy when a high-quality machine-learned potential is not already available.

Vincenzo Barone, J. Bowman, L. Crisci et al. · 0 citations

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