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The Journal of Physical Chemistry. A|June 7, 2024
Toward Accurate Quantum Chemical Methods for Molecules of Increasing Dimension: The New Family of Pisa Composite SchemesSilvia Di Grande, Vincenzo Barone
Journal of Chemical Theory and Computation|October 21, 2025
One Basis Set to Rule Them All: Toward an Affordable Platinum Standard via Natural Orbital ThresholdsSilvia Di Grande, Mihály Kállay, Vincenzo Barone
The Journal of Physical Chemistry. A|March 17, 2025
Accurate Structures and Spectroscopic Parameters of CN-Substituted Polycyclic Hydrocarbons at DFT CostVincenzo Barone, Federico Lazzari, Silvia Di Grande
Molecules (Basel, Switzerland)|January 21, 2023
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building BlocksVincenzo Barone, Silvia Di Grande, Cristina Puzzarini
Journal of Chemical Theory and Computation|September 29, 2023
Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS)Vincenzo Barone, Luigi Crisci, Silvia Di Grande
Journal of Chemical Theory and Computation|October 7, 2024
Accurate Geometries of Large Molecules at DFT Cost by Semiexperimental and Coupled Cluster Templating FragmentsSilvia Di Grande, Federico Lazzari, Vincenzo Barone
Journal of Chemical Theory and Computation|October 16, 2025
Cost-Effective Accuracy in Molecular Structures via Smart Databases, Topological Features, and Random ForestsFederico Lazzari, Luigi Crisci, Silvia Di Grande, et al.
The Journal of Physical Chemistry. A|August 3, 2023
Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12)Vincenzo Barone, Silvia Di Grande, Federico Lazzari, et al.
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|November 16, 2022
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional TheorySilvia Di Grande, Ilaria Ciofini, Carlo Adamo, et al.
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