C
Caterina Benzi
Researcher at University of Turin
Publications - 18
Citations - 644
Caterina Benzi is an academic researcher from University of Turin. The author has contributed to research in topics: Polarizable continuum model & Excited state. The author has an hindex of 11, co-authored 18 publications receiving 616 citations. Previous affiliations of Caterina Benzi include University of Eastern Piedmont & University of Bologna.
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Understanding the Role of Stereoelectronic Effects in Determining Collagen Stability. 1. A Quantum Mechanical Study of Proline, Hydroxyproline, and Fluoroproline Dipeptide Analogues in Aqueous Solution
TL;DR: The results strongly support the proposal that the stability of triple helices containing fluorinated or hydroxylated prolines in Y positions is related to the necessity of having up puckerings in those positions.
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Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.
TL;DR: The conformational behavior of the title compounds has been investigated by Hartree–Fock, MP2, and DFT computations on the most significant structures related to variations of the backbone dihedral angles, cis/trans isomerism around the peptide bond, and diastereoisomeric puckering of the pyrrolidine ring.
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Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory.
TL;DR: The results show that an integrated tool including the most recent density functionals, mixed discrete‐continuum solvent models, hybrid QM/MM approaches and, when needed, averaging from molecular dynamics simulations are becoming an invaluable complement to experimental results.
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Symmetric vs. asymmetric squaraines as photosensitisers in mesoscopic injection solar cells: a structure–property relationship study
Jinhyung Park,Claudia Barolo,Frédéric Sauvage,Frédéric Sauvage,Nadia Barbero,Caterina Benzi,Pierluigi Quagliotto,Salvatore Coluccia,Davide Di Censo,Michael Grätzel,Md. K. Nazeeruddin,Guido Viscardi +11 more
TL;DR: A symmetric squaraine and its related non-symmetric structure are shown to have comparable efficiencies in DSCs, but with undoubtedly advantages in the low cost and easiness of synthesis for the symmetrical structure.
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Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)(n) polypeptides.
TL;DR: It is indicated that the alternation of down and up prolines characterizing collagen and collagen-like peptides is not due to an intrinsic preference of the Pro-Pro-Gly sequence, and a better packing is obtained for specific values of backbone dihedrals, which, in turn, favor the alternators along each chain.