The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, $$\hbox {AlH}^{+}$$ AlH + and $$\hbox {AlH}^{-}$$ AlH (English)
- New search for: Ferrante, Francesco
- New search for: Ferrante, Francesco
- New search for: Prestianni, Antonio
- New search for: Armata, Nerina
In:
Theoretical chemistry accounts
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136
, 1
; 1-9
;
2017
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ISSN:
- Article (Journal) / Print
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Title:The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, $$\hbox {AlH}^{+}$$ AlH + and $$\hbox {AlH}^{-}$$ AlH
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Contributors:
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Published in:Theoretical chemistry accounts ; 136, 1 ; 1-9
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Publisher:
- New search for: Springer
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Place of publication:Berlin
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Publication date:2017
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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 136, Issue 1
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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Theoretical investigation on the decomposition reaction mechanisms and kinetics of methyl vinyl ether initialized by OH radicalMa, Yongmei / Su, Kehe / Liu, Yan / Cai, Xiuqin et al. | 2016
- 1
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Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy)Ugliengo, Piero / Dovesi, Roberto / Civalleri, Bartolomeo / Orlando, Roberto et al. | 2016
- 1
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Computational scheme to determine local vibrations of large systems using elongation methodJin, Lin / Yan, Yun-an / Aoki, Yuriko et al. | 2016
- 1
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The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, $$\hbox {AlH}^{+}$$ AlH + and $$\hbox {AlH}^{-}$$ AlHFerrante, Francesco et al. | 2017
- 1
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A minimization principle for transition paths of maximum flux for collective variablesSkeel, Robert D. / Zhao, Ruijun / Post, Carol Beth et al. | 2016
- 1
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Understanding the reaction mechanism of the Lewis acid (MgBr2)-catalysed [3+2] cycloaddition reaction between C-methoxycarbonyl nitrone and 2-propen-1-ol: a DFT studyAdjieufack, A. I. / Ndassa, I. M. / Mbadcam, J. Ketcha / Ríos-Gutiérrez, M. / Domingo, L. R. et al. | 2016
- 1
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H2 hitting on graphene supported palladium cluster: molecular dynamics simulationsPrestianni, Antonio / Ferrante, Francesco / Duca, Dario et al. | 2016
- 1
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The stability of the double amino acid against decarboxylation in gas and aqueous phasesFreza, Sylwia et al. | 2016
- 1
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Why choose 9-cis retinal for therapy of congenital stationary night blindness caused by G90D rhodopsin?Xie, Peng / Zhang, Yan et al. | 2016
- 1
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Studying lowest energy structures of carbon clusters by bond-order empirical potentialsLai, S. K. / Setiyawati, Icuk / Yen, T. W. / Tang, Y. H. et al. | 2016
- 1
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The local response of global descriptorsHeidar-Zadeh, Farnaz / Fias, Stijn / Vöhringer-Martinez, Esteban / Verstraelen, Toon / Ayers, Paul W. et al. | 2016
- 1
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Structural and energetic properties of nitrile–BX3 complexes: substituent effects and their impact on condensed-phase sensitivityPhillips, James A. et al. | 2016
- 1
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Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density TheoryDomingo, Luis R. / Ríos-Gutiérrez, Mar / Chamorro, Eduardo / Pérez, Patricia et al. | 2016
- 1
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Stability of formic acid/pyridine and isonicotinamide/formamide cocrystals by molecular dynamics simulationsSalas, Frank José / Núñez-Rojas, Edgar / Alejandre, José et al. | 2016
- 1
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The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, andFerrante, Francesco / Prestianni, Antonio / Armata, Nerina et al. | 2016
- 1
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Three-state conical intersection optimization methods: development and implementation at QM/MM levelLiu, Xiang-Yang / Cui, Ganglong / Fang, Wei-Hai et al. | 2016
- 1
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Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tensionNdao, Makha / Goujon, Florent / Ghoufi, Aziz / Malfreyt, Patrice et al. | 2017
- 1
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Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probesGonçalves, Mateus A. / Santos, Lizandro S. / Prata, Diego M. / Peixoto, Fernando C. / Cunha, Elaine F. F. / Ramalho, Teodorico C. et al. | 2016
- 1
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Reaction mechanism of cyanoethynyl radical (C3N) with ethylene (C2H4) to form C5H3N and H: a theoretical investigationMoon, Jiwon / Kim, Joonghan et al. | 2016
- 1
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The Beckmann rearrangement in the framework of reaction electronic fluxGiri, Santanab / Inostroza-Rivera, Ricardo / Jana, Madhurima et al. | 2016
- 1
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Multi-configuration spin-coupled description of organometallic reactions: a comparative study of the addition of RMBr (M = Mg and Zn) to acetoneHenriques, André M. / Monteiro, João G. S. / Barbosa, André G. H. et al. | 2016
- 1
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Structure, stability and interactions in the complexes of carbonyls with cyanidesTri, Nguyen Ngoc / Man, Nguyen Thi Hong / Tuan, Nguyen / Trang, Nguyen Thi Thu / Quang, Duong Tuan / Trung, Nguyen Tien et al. | 2016