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Journal of Chemical Theory and Computation|October 26, 2023
Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary StepsLuigi Crisci, Silvia Di Grande, Carlo Cavallotti, et al.
The Journal of Physical Chemistry. A|April 1, 2026
Accurate yet Affordable Molecular Structures: Rotational and Vibrational Spectroscopic Parameters of Substituted Aromatic NitrilesLina Uribe, Luigi Crisci, Federico Lazzari, et al.
The Journal of Physical Chemistry. A|June 2, 2026
PCS2-Based Schemes for Geometry Optimization and Frequency Calculations in Criegee Intermediate-Water ReactionsPeng Gao, Luigi Crisci, Chaolu Xie, et al.
The Journal of Physical Chemistry Letters|July 27, 2026
Agreement Is Not Assignment: Dynamic Observables and the Limits of Structural ValidationVincenzo Barone, Luigi Crisci, Federico Lazzari, et al.
Journal of Chemical Theory and Computation|June 18, 2026
From Localized to Delocalized OH···O Hydrogen Bonds: Benchmark of Hierarchical Quantum Chemical Methods against Rotational SpectroscopyLina Uribe, Luigi Crisci, Federico Lazzari, et al.
The Journal of Physical Chemistry. A|November 6, 2025
Canonical and Rare Tautomers of Nucleobases and Their Taggants in the Gas Phase: A Benchmark Computational StudyLuigi Crisci, Federico Lazzari, Luca Di Fiore, et al.
The Journal of Physical Chemistry. A|September 25, 2025
Benchmark Equilibrium Structures of Nucleobase Tautomers Validated Against Experimental Rotational ConstantsLuca Di Fiore, Luigi Crisci, Federico Lazzari, et al.
The Journal of Chemical Physics|March 20, 2025
Molecular structures with spectroscopic accuracy at DFT cost by the templating synthon approach and the PCS141 databaseFederico Lazzari, Silvia Di Grande, Luigi Crisci, et al.
The Journal of Physical Chemistry. A|September 29, 2022
Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular DynamicsFederico Coppola, Paola Cimino, Fulvio Perrella, et al.
The Journal of Physical Chemistry. A|January 6, 2025
Structures and Rotational Constants of Monocyclic Monoterpenes at DFT Cost by Pisa Composite Schemes and Vibrational Perturbation TheoryFederico Lazzari, Lina Uribe, Silvia Di Grande, et al.
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