Computational strategies for spectroscopy: from small molecules to nano systems
Saved in:
| Other Authors: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Hoboken, N.J
Wiley
2012
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| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Includes bibliographical references and index |
| Physical Description: | XIII, 594 S. Ill., graph. Darst. 25 cm |
| ISBN: | 9780470470176 |
Staff View
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| 245 | 1 | 0 | |a Computational strategies for spectroscopy |b from small molecules to nano systems |c ed. by Vincenzo Barone |
| 264 | 1 | |a Hoboken, N.J |b Wiley |c 2012 | |
| 300 | |a XIII, 594 S. |b Ill., graph. Darst. |c 25 cm | ||
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Record in the Search Index
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| adam_text | Titel: Computational strategies for spectroscopy
Autor: Barone, Vincenzo
Jahr: 2012
CONTENTS
Contributors vii
Preface xi
Introduction to Electron Paramagnetic Resonance 1
Marina Brustolon and Sabine Van Doorslaer
Challenge of Optical Spectroscopies 11
Ermelinda M. S. Macoas
Quest for Accurate Models: Some Challenges From Gas-Phase
Experiments on Medium-Size Molecules and Clusters 25
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 39
Roberto Improta
2 Response Function Theory Computational Approaches to
Linear and Nonlinear Optica) Spectroscopy 77
Antonio Rizzo, Sonia Coriani, and Kenneth Ruud
3 Computational X-Ray Spectroscopy 137
Vincenzo Carravetta and Hans Agren
4 Magnetic Resonance Spectroscopy: Singlet and
Doublet Electronic States 207
Alfonso Pedone and Orlando Crescenzi
5 Application of Computational Spectroscopy to Silicon
Nanocrystals: Tight-Binding Approach 249
Fabio Trani
PART IIA EFFECTS RELATED TO NUCLEAR MOTIONS:
TIME-INDEPENDENT MODELS
6 Computational Approach to Rotational Spectroscopy 263
Cristina Puzzarini
7 Time-Independent Approach to Vibrational Spectroscopies 309
Chiara Cappelli and Malgorzata Biczysko
8 Time-Independent Approaches to Simulate Electronic
Spectra Lineshapes: From Small Molecules to Macrosystems 361
Malgorzata Biczysko, Julien Bloino, Fabrizio Santoro, and Vincenzo Barone
PART ID3 EFFECTS RELATED TO NUCLEAR MOTIONS:
TIME-DEPENDENT MODELS
9 Efficient Methods for Computation of Ultrafast
Time- and Frequency-Resolved Spectroscopic Signals 447
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 475
Alessandro Lami and Fabrizio Santoro
11 Computational Spectroscopy by Classical
Time-Dependent Approaches 517
Giuseppe Brancato and Nadia Rega
12 Stochastic Methods for Magnetic Resonance Spectroscopies 549
Antonino Polimeno, Vincenzo Barone, and Jack H. Freed
INDEX 583
|
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| discipline | Chemie / Pharmazie Physik Chemie |
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| language | English |
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| physical | XIII, 594 S. Ill., graph. Darst. 25 cm |
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| spelling | Computational strategies for spectroscopy from small molecules to nano systems ed. by Vincenzo Barone Hoboken, N.J Wiley 2012 XIII, 594 S. Ill., graph. Darst. 25 cm txt rdacontent n rdamedia nc rdacarrier Includes bibliographical references and index Spektroskopie (DE-588)4056138-0 gnd rswk-swf Datenverarbeitung (DE-588)4011152-0 gnd rswk-swf Spektroskopie (DE-588)4056138-0 s Datenverarbeitung (DE-588)4011152-0 s 1\p DE-604 Barone, Vincenzo edt HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=024684877&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Computational strategies for spectroscopy from small molecules to nano systems Spektroskopie (DE-588)4056138-0 gnd Datenverarbeitung (DE-588)4011152-0 gnd |
| subject_GND | (DE-588)4056138-0 (DE-588)4011152-0 |
| title | Computational strategies for spectroscopy from small molecules to nano systems |
| title_auth | Computational strategies for spectroscopy from small molecules to nano systems |
| title_exact_search | Computational strategies for spectroscopy from small molecules to nano systems |
| title_full | Computational strategies for spectroscopy from small molecules to nano systems ed. by Vincenzo Barone |
| title_fullStr | Computational strategies for spectroscopy from small molecules to nano systems ed. by Vincenzo Barone |
| title_full_unstemmed | Computational strategies for spectroscopy from small molecules to nano systems ed. by Vincenzo Barone |
| title_short | Computational strategies for spectroscopy |
| title_sort | computational strategies for spectroscopy from small molecules to nano systems |
| title_sub | from small molecules to nano systems |
| topic | Spektroskopie (DE-588)4056138-0 gnd Datenverarbeitung (DE-588)4011152-0 gnd |
| topic_facet | Spektroskopie Datenverarbeitung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=024684877&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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