Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La) (English)
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In:
Theoretical chemistry accounts
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134
, 2
; 1-10
;
2015
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ISSN:
- Article (Journal) / Print
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Title:Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)
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Contributors:
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Published in:Theoretical chemistry accounts ; 134, 2 ; 1-10
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Publisher:
- New search for: Springer
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Place of publication:Berlin
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Publication date:2015
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ISSN:
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ZDBID:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Keywords:
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Source:
Table of contents – Volume 134, Issue 2
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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Is NICS a reliable aromaticity index for transition metal clusters?Foroutan-Nejad, Cina et al. | 2015
- 1
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Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT studyMartínez, Juan Pablo / Osuna, Sílvia / Solà, Miquel / Voityuk, Alexander et al. | 2015
- 1
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Cubane oxides inside middle-size fullerenes: the next endohedrals to be detected?Alegret, Núria / Abella, Laura / Rodríguez-Fortea, Antonio / Poblet, Josep M. et al. | 2015
- 1
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Triplet–singlet gap in structurally flexible organic diradicalsReta Mañeru, Daniel / Moreira, Ibério de P. R. / Illas, Francesc et al. | 2015
- 1
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Solvation effects on electronic polarization and reactivity indices at the air–water interface: insights from a theoretical study of cyanophenolsMartins-Costa, Marilia T. C. / Ruiz-Lopez, Manuel F. et al. | 2015
- 1
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Toward (car)borane-based molecular magnetsOliva, Josep M. / Alcoba, Diego R. / Oña, Ofelia B. / Torre, Alicia / Lain, Luis / Michl, Josef et al. | 2015
- 1
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The rich and complex potential energy surface of the ethanol dimerVargas-Caamal, Alba / Ortiz-Chi, Filiberto / Moreno, Diego / Restrepo, Albeiro / Merino, Gabriel / Cabellos, José Luis et al. | 2015
- 1
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On the definition of molecular dynamic magnetizabilityLazzeretti, Paolo et al. | 2015
- 1
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Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditionsHuang, Xiao / Peng, Liang / Li, Shaopeng / Gu, Feng Long et al. | 2015
- 1
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Preface to the special collection in honor of Gregory S. EzraKeshavamurthy, Srihari / Wiggins, Stephen et al. | 2015
- 1
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Theoretical analysis of vibrational modes in uranyl aquo chloro complexesIzquierdo-Ruiz, F. / Menéndez, J. M. / Recio, J. M. et al. | 2015
- 1
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Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)Jin, Peng / Hou, Qinghua / Tang, Chengchun / Chen, Zhongfang et al. | 2015
- 1
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Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarizationReif, Maria M. / Oostenbrink, Chris et al. | 2015
- 1
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Assessment of density functionals and force field methods on anion–π interaction in heterocyclic calix complexesWang, Kedong / Lv, Jian / Miao, Junjian et al. | 2015
- 1
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Quantum mechanical and molecular mechanics approach with a multilayered-quantum representation study of solvent effects and potentials of mean force for the CH3CH2Cl + ClO− SN2 reaction in aqueous solutionZhang, Jingxue / Xu, Yulong / Lv, Jing / Wang, Dunyou et al. | 2015
- 1
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A density functional theory study of the water–gas shift reaction promoted by Pt-based catalystsLian, Xin / Guo, Wenlong / Shu, Jiancheng / Zhang, Xingran / Liu, Zuohua / Zhang, Yunhuai / Liu, Renlong et al. | 2015
- 1
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Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkersRamos-Berdullas, Nicolás / Graña, Ana M. / Mandado, Marcos et al. | 2015
- 1
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Theoretical investigation on SnCl4-catalyzed tandem dimerization/oxy-2-azonia-Cope rearrangements between β,γ-unsaturated ketones and iminesZhang, Liang / Wang, Jing-Mei / Wang, Quan-Rui / Zhang, Dan-Wei / Li, Zhan-Ting / Li, Zhi-Ming et al. | 2015
- 1
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Carbide clusterfullerenes with odd number of carbon atoms: molecular and electronic structures of Sc4C@C80, Sc4C@C82, and Sc4C3@C80Deng, Q. / Junghans, K. / Popov, A. A. et al. | 2015
- 1
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QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surfaceEspinosa-Garcia, Joaquin / Corchado, Jose C. et al. | 2015