C
Cristina Puzzarini
Researcher at University of Bologna
Publications - 321
Citations - 8421
Cristina Puzzarini is an academic researcher from University of Bologna. The author has contributed to research in topics: Rotational spectroscopy & Hyperfine structure. The author has an hindex of 43, co-authored 284 publications receiving 7099 citations. Previous affiliations of Cristina Puzzarini include INAF & Scuola Normale Superiore di Pisa.
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Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
TL;DR: In this paper, a series of basis sets designed for valence-only and outer-core electron correlation are presented, as well as these sets augmented by additional diffuse functions for the accurate description of negative ions and weak interactions.
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Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
TL;DR: In this paper, a computational chemist's perspective of rotational spectroscopy is provided and the theoretical background and application of state-of-the-art quantum-chemical methods for the accurate determination of the relevant spectroscopic parameters.
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Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues.
TL;DR: Results from this work show that the completely renormalized coupled-cluster level of theory including triple excitations and extremely efficient pure density functional levels of theory quantitatively agree with one another and also agree qualitatively with experimental results for Cu2O2 cores supported by analogous but larger ligands.
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Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy.
TL;DR: This Review aims at being a comprehensive, authoritative, critical, and readable account of general interest to the chemistry community because of the wealth of qualitative and quantitative information that can be obtained from spectroscopic investigations.
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The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
TL;DR: A statistical analysis of the accuracy of theoretically predicted rotational constants is presented based on the data for a total of 16 molecules and 97 isotopologues, finding the importance of higher excitations, core correlation, and zero-point vibrational effects is emphasized, while the electronic contribution is found to be less important.