title: Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory.
abstract: The conceptual and numerical problems involved in the computation of reliable NMR chemical shifts for molecules in condensed phases are analyzed with reference to a number of case studies ranging from aromatic compounds in low-polarity solvents to carbonyl and amidic models in aqueous solution and to large polypeptides. 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.
authors.affiliation: Dipartimento di Chimica, Università Federico II, Complesso Universitario di Monte S. Angelo, Via Cintia, I-80126 Naples, Italy.
authors.forename: Caterina
authors.initials: C
authors.lastname: Benzi
authors.forename: Orlando
authors.initials: O
authors.lastname: Crescenzi
authors.forename: Michele
authors.initials: M
authors.lastname: Pavone
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone