Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran (English)
- New search for: Crespo-Otero, R.
- New search for: Barbatti, M.
- New search for: Crespo-Otero, R.
- New search for: Barbatti, M.
In:
THEORETICAL CHEMISTRY ACCOUNTS
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131
, 6
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1-14
;
2012
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ISSN:
- Article (Journal) / Print
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Title:Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
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Contributors:Crespo-Otero, R. ( author ) / Barbatti, M. ( author )
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Published in:THEORETICAL CHEMISTRY ACCOUNTS ; 131, 6 ; 1-14
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Publisher:
- New search for: Springer Science + Business Media
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Publication date:2012-01-01
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Size:14 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 540
- Further information on Dewey Decimal Classification
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Classification:
DDC: 540 -
Source:
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Table of contents – Volume 131, Issue 6
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short reviewSzymanski, Paul / El-Sayed, Mostafa A. et al. | 2012
- 1
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Erratum to: Fifty years of TCACramer, Christopher J. et al. | 2012
- 1
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Intermolecular exchange-induction energies without overlap expansionSchäffer, Rainer / Jansen, Georg et al. | 2012
- 1
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Si-embedded graphene: an efficient and metal-free catalyst for CO oxidation by N2O or O2Zhao, Jing-xiang / Chen, Ying / Fu, Hong-gang et al. | 2012
- 1
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The Boron conundrum: the case of cationic clusters B n + with n = 2–20Tai, Truong Ba / Tam, Nguyen Minh / Nguyen, Minh Tho et al. | 2012
- 1
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Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization methodCedillo, Andrés / Neck, Dimitri / Bultinck, Patrick et al. | 2012
- 1
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Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical formsGeldof, D. / Krishtal, A. / Blockhuys, F. / Alsenoy, C. et al. | 2012
- 1
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Assessing the accuracy of a QM/MM//MD combined protocol to compute spectromagnetic properties of polyfunctional nitroxides in solutionHouriez, Céline / Ferré, Nicolas / Siri, Didier / Tordo, Paul / Masella, Michel et al. | 2012
- 1
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Preface to the special collection in honour of Vincenzo BaroneRusso, Nino / Rega, Nadia / Adamo, Carlo et al. | 2012
- 1
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Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeoliteSukrat, Kanjarat / Tunega, Daniel / Aquino, Adelia J. A. / Lischka, Hans / Parasuk, Vudhichai et al. | 2012
- 1
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Radical electrophilicities in solventVleeschouwer, Freija / Geerlings, Paul / Proft, Frank et al. | 2012
- 1
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Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimerDive, G. / Robiette, R. / Chenel, A. / Ndong, M. / Meier, C. / Desouter-Lecomte, M. et al. | 2012
- 1
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Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuranCrespo-Otero, Rachel / Barbatti, Mario et al. | 2012
- 1
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Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies: a first principles studyJin, Hua / Lin, Wei / Zhang, Ying / Zhu, Jia / Li, Yi / Zhang, Yongfan / Ding, Kaining / Huang, Xin / Chen, Wenkai et al. | 2012
- 1
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Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory studyAlparone, Andrea et al. | 2012