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Computational strategies for spectroscopy : from small molecules to nano systems

Author: Vincenzo Barone
Publisher: Hoboken, N.J. : John Wiley & Sons, ©2012.
Edition/Format:   Print book : EnglishView all editions and formats
Database:WorldCat
Summary:
Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and  Read more...
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Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Vincenzo Barone
ISBN: 9780470470176 0470470178 9781118008706 ePDF ISBN 1118008707 ePDF ISBN 9781118008720 oBook ISBN 1118008723 oBook ISBN 9781118008713 ePub ISBN 1118008715 ePub ISBN
OCLC Number: 670211442
Description: xiii, 594 pages : illustrations ; 25 cm
Contents: Introduction to electron paramagnetic resonance / Marina Brustolon and Sabine Van Doorslaer --
Challenge of optical spectroscopies / Ermelinda M.S. Mac̦ôas --
Quest for accurate models : some challenges from gas-phase experiments on medium-size molecules and clusters / Maurizio Becucci and Giangaetano Pietraperzia --
Part I. Electronic and spin states. UV-visible absorption and emission energies in condensed phase by PCM/TD-DFT methods / Roberto Improta --
Response function theory computational approaches to linear and nonlinear optical spectroscopy / Antonio Rizzo, Sonia Coriani, and Kenneth Ruud --
Computational x-ray spectroscopy / Vincenzo Carravetta and Hans Ågren --
Magnetic resonance spectroscopy : singlet and doublet electronic states / Alfonso Pedone and Orlando Crescenzi --
Application of computational spectroscopy to silicon nanocrystals : tight-binding approach --
Part IIA. Effects related to nuclear motions: time-independent models. Computational approach to rotational spectroscopy / Cristina Puzzarini --
Time-independent approach to vibrational spectroscopies / Chiara Cappelli and Malgorzata Biczysko --
Time-independent approaches to simulate electronic spectra lineshapes : from small molecules to macrosystems / Malgorzata Biczysko [and others] --
Part IIB. Effects related to nuclear motions: time-dependent models. Efficient methods for computation of ultrafast time- and frequency-resolved spectroscopic signals / Maxim F. Gelin, Wolfgang Domcke, and Dassia Egorova --
Time-dependent approaches to calculation of steady-state vibronic spectra : from fully quantum to classical approaches / Alessandro Lami and Fabrizio Santoro --
Computational spectroscopy by classical time-dependent approaches / Giuseppe Brancato and Nadia Rega --
Stochastic methods for magnetic resonance spectroscopies / Antonino Polimeno, Vincenzo Barone, and Jack H. Freed.
Responsibility: edited by Vincenzo Barone.
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Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical  Read more...

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