Vincenzo Barone

A Festschrift from Theoretical Chemistry Accounts

Nino Russo, Nadia Rega, Carlo Adamo (Herausgeber)

Buch | Softcover

VII, 359 Seiten

2016 | 1. Softcover reprint of the original 1st ed. 2013
Springer Berlin (Verlag)
978-3-662-52328-5 (ISBN)

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In this Festschrift dedicated to the 60th birthday of V. Barone, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume is of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

From the Contents: The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene.- Thermodynamic and Stereochemical Aspects of the Polymerizability of Glycolide and Lactide.- Thermal and environmental effects on Oligothiophene low-energy singlet electronic excitations in dilute solution. A theoretical and experimental study.- Computational 19F NMR. 1. General Features.- Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case.- A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium (IV) complexes.- Modelization of Vibrational spectra beyond the harmonic approximation from an iterative variation-perturbation scheme: the four conformers of the glycolaldehyde.- [Zn10(µ4-S)(µ3-S)6(Py)9(SO4)3] as a molecular model of ZnS surfaces: an experimental and theoretical study.- Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis.- Computational modelling of de novo synthesis of DibenzoFuran: oxidative pathways of Pyrene and BenzoDibenzoFuran.

Erscheinungsdatum	19.08.2017
Reihe/Serie	Highlights in Theoretical Chemistry
Zusatzinfo	VII, 359 p. 225 illus., 113 illus. in color.
Verlagsort	Berlin
Sprache	englisch
Maße	210 x 279 mm
Gewicht	906 g
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
Themenwelt	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
Schlagworte	Computational Approaches for Spectroscopic Studies • DFT Functionals • Generalized Gradient Exchange Functionals • Relativistic Coupled Cluster Calculations • Theoretical Chemistry Accounts • Vincenzo Barone
ISBN-10	3-662-52328-0 / 3662523280
ISBN-13	978-3-662-52328-5 / 9783662523285
Zustand	Neuware