rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Computational strategies for spectroscopy
    sub title: from small molecules to nano systems
  name:
    name part: Barone Vincenzo
    name part: 1964-
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: nju
    date issued: 2012
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (xiii, 594 pages) : illustrations
  abstract: 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 environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.
  table of contents: pt. 1. Electronic and spin states -- pt. 2A. Effects related to nuclear motions : time-independent models -- pt. 2B. Effects related to nuclear motions : time-dependent models.
  table of contents: Introduction to Electron Paramagnetic Resonance / Marina Brustolon and Sabine Van Doorslaer -- Challenge of Optical Spectroscopies / Ermelinda M.S. Maçôas -- 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 -- 1 UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods / Roberto Improta -- 2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy / Antonio Rizzo, Sonia Coriani, and Kenneth Ruud -- 3 Computational X-Ray Spectroscopy / Vincenzo Carravetta and Hans Ågren -- 4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States / Alfonso Pedone and Orlando Crescenzi -- 5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach / Fabio Trani -- PART IIA EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-INDEPENDENT MODELS -- 6 Computational Approach to Rotational Spectroscopy / Cristina Puzzarini -- 7 Time-Independent Approach to Vibrational Spectroscopies / Chiara Cappelli and Malgorzata Biczysko -- 8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems / Malgorzata Biczysko, Julien Bloino, Fabrizio Santoro, and Vincenzo Barone -- PART IIB EFFECTS RELATED TO NUCLEAR MOTIONS: TIME-DEPENDENT MODELS -- 9 Efficient Methods for Computation of Ultrafast Time- and Frequency-Resolved Spectroscopic Signals / Maxim F. Gelin, Wolfgang Domcke, and Dassia Egorova -- 10 Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches / Alessandro Lami and Fabrizio Santoro -- 11 Computational Spectroscopy by Classical Time-Dependent Approaches / Giuseppe Brancato and Nadia Rega -- 12 Stochastic Methods for Magnetic Resonance Spectroscopies / Antonino Polimeno, Vincenzo Barone, and Jack H. Freed.
  note: edited by Vincenzo Barone.
  note: Includes bibliographical references and index.
  subject:
    topic: Spectrum analysis
    topic: Data processing
  subject:
    topic: SCIENCE
    topic: Spectroscopy & Spectrum Analysis
  subject:
    topic: Spectrum analysis
    topic: Data processing
  subject:
    topic: Spectrum Analysis
  classification: QD95.5.D37 C66 2012
  classification: 543/.50285
  related item:
    title info:
      title: Computational strategies for spectroscopy
    origin info:
      publisher: Hoboken, N.J. : John Wiley & Sons, ©2012
    identifier: (DLC) 2010041044
    identifier: (OCoLC)670211442
  identifier: 9781118008706
  identifier: 1118008707
  identifier: 9780470470176
  identifier: 0470470178
  identifier: 9781118008720
  identifier: 1118008723
  identifier: 9781118008713
  identifier: 1118008715
  identifier: 2010041044
  identifier: https://doi.org/10.1002/9781118008720
  record info:
    record content source: UIU
    record creation date: 111129
    record change date: 20170124065958.1
    record identifier: ocn764498836
    language of cataloging:
      language term: eng