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Journal of Chemical Theory and Computation|September 17, 2024
Reconciling Accuracy and Feasibility for Barrierless Reaction Steps by the PCS/DDCI/MC-PDFT Protocol: Methane and Ethylene Dissociations as Case StudiesLuigi Crisci, Vincenzo BaroneThe Journal of Physical Chemistry Letters|July 14, 2025
Composite Gradient Schemes for Accurate Molecular Geometries: A Flexible Interface and Hierarchical Optimization WorkflowLuigi Crisci, Federico Lazzari, Vincenzo BaroneThe Journal of Physical Chemistry Letters|September 16, 2025
Accurate, Affordable and Unsupervised: Analytical F12 Gradients Driven by Generalized Internal CoordinatesLuigi Crisci, Federico Lazzari, Vincenzo BaroneJournal of Chemical Theory and Computation|October 16, 2025
High-Fidelity Ring Fragments for Molecular Design and Spectroscopy: the PCS-LCB25-Nano-LEGO FrameworkFederico Lazzari, Luigi Crisci, Vincenzo BaroneThe Journal of Physical Chemistry Letters|February 16, 2026
Accurate Equilibrium Structures of Organic Radicals Made Accessible with Local-Correlation-Enhanced Pisa Composite SchemesLuigi Crisci, Federico Lazzari, Vincenzo BaroneJournal of Chemical Theory and Computation|May 4, 2026
From Energies to Structures: PNO-F12 Geometry Optimization of Large Molecules for Near-Spectroscopic AccuracyLuigi Crisci, Federico Lazzari, Vincenzo BaroneThe Journal of Physical Chemistry. A|October 31, 2025
Pushing the Boundaries of Spectroscopic Accuracy: from Small Sheet to Large Bowl Models of GrapheneLuigi Crisci, Federico Lazzari, Vincenzo BaroneJournal of Chemical Theory and Computation|July 7, 2026
Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large MoleculesVincenzo Barone, Luigi Crisci, Marco MendolicchioAccounts of Chemical Research|December 26, 2025
The Road to Affordable Accuracy beyond Small Molecules: From Energetics toward Molecular StructuresVincenzo Barone, Luigi Crisci, Federico LazzariJournal of Chemical Theory and Computation|July 3, 2025
Accurate Yet Affordable: An Integrated Tool for the Simulation of Criegee Intermediates via Pisa Composite Schemes and Localized CorrectionsLuigi Crisci, Federico Lazzari, Vincenzo BaronePageof 4