跳到内容
Computational strategies for spectroscopy : from small molecules to nano systems 预览资料
关闭预览资料
正在查...

Computational strategies for spectroscopy : from small molecules to nano systems

著者: Vincenzo Barone, Dr.
出版商: Hoboken, N.J. : John Wiley & Sons, ©2012.
版本/格式:   电子图书 : 文献 : 英语查看所有的版本和格式
数据库:WorldCat
提要:
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  再读一些...
评估:

(尚未评估) 0 附有评论 - 争取成为第一个。

主题
更多类似这样的

 

在线查找

在图书馆查找

&AllPage.SpinnerRetrieving; 正在查找有这资料的图书馆...

详细书目

类型/形式: Electronic books
附加的形体格式: Print version:
Computational strategies for spectroscopy
Hoboken, N.J. : John Wiley & Sons, c2012
(DLC) 2010041044
(OCoLC)670211442
材料类型: 文献, 互联网资源
文件类型: 互联网资源, 计算机文档
所有的著者/提供者: Vincenzo Barone, Dr.
ISBN: 9781118008706 1118008707
OCLC号码: 764498836
描述: 1 online resource (xiii, 594 p.) : ill.
内容: 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. 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.
责任: edited by Vincenzo Barone.

摘要:

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.

评论

用户提供的评论
正在获取GoodReads评论...
正在检索DOGObooks的评论

标签

争取是第一个!

相似资料

相关主题:(3)

这资料的用户列表 (1)

确认申请

你可能已经申请过这份资料。如果还是想申请,请选确认。

链接数据


<http://www.worldcat.org/oclc/764498836>
library:oclcnum"764498836"
library:placeOfPublication
library:placeOfPublication
owl:sameAs<info:oclcnum/764498836>
rdf:typeschema:Book
schema:about
schema:about
schema:about
schema:about
schema:about
schema:bookFormatschema:EBook
schema:contributor
schema:copyrightYear"2012"
schema:datePublished"2012"
schema:description"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."@en
schema:description"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."@en
schema:description"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."@en
schema:exampleOfWork<http://worldcat.org/entity/work/id/1046161974>
schema:genre"Electronic books."@en
schema:inLanguage"en"
schema:name"Computational strategies for spectroscopy from small molecules to nano systems"@en
schema:numberOfPages"594"
schema:publisher
schema:url<http://lib.myilibrary.com?id=333196>
schema:url
schema:url<http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=407810>
schema:url<http://onlinelibrary.wiley.com/book/10.1002/9781118008720>
schema:url<http://dx.doi.org/10.1002/9781118008720>
schema:url<http://site.ebrary.com/id/10512887>
schema:workExample

Content-negotiable representations

关闭窗口

请登入WorldCat 

没有张号吗?很容易就可以 建立免费的账号.