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Author

L. Crisci

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Open access Oct 2026

Computational Study of the H2CS and H2CO Reactions with CCH: Mechanisms and Kinetic Implications for Interstellar Chemistry

The high abundance of the ethynyl radical (CCH) in the interstellar medium (ISM) makes its reaction with thioformaldehyde (H2CS) potentially important for understanding the chemistry of sulfur-containing molecules and small carbon chains in cold environments. In this work, we present a comprehensive theoretical inves...

S. Alessandrini, L. Crisci, C. Puzzarini · 0 citations
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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