The CO2 dissociation mechanism on the small copper clusters—the influence of geometry (English)
- New search for: Klaja, Oskar
- New search for: Klaja, Oskar
- New search for: Szczygieł, Jerzy
- New search for: Trawczyński, Janusz
- New search for: Szyja, Bartłomiej M
In:
Theoretical chemistry accounts
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136
, 9
; 1-9
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2017
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ISSN:
- Article (Journal) / Print
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Title:The CO2 dissociation mechanism on the small copper clusters—the influence of geometry
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Contributors:
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Published in:Theoretical chemistry accounts ; 136, 9 ; 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 9
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 curcumin a good scavenger of reactive oxygen species? A computational investigationAnjomshoa, Sima / Namazian, Mansoor / Noorbala, Mohammad R. et al. | 2017
- 1
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Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculationsBaranov, Alexey I. / Martín Pendás, Ángel et al. | 2017
- 1
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Density functional theory study on structural and mechanical properties of graphene, T-graphene, and R-graphyneMajidi, R. et al. | 2017
- 1
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Specificities of application of the supermolecule method to the calculation of reaction mechanisms in a protonodonor medium. Ethylene carbonate aminolysis in methanolZabalov, Maxim V. / Tiger, Roald P. et al. | 2017
- 1
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Fast calculation of two-electron-repulsion integrals: a numerical approachLopes, Pedro E. M. et al. | 2017
- 1
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About Lewis’s heritage: chemical interpretations and quantum chemistrySilvi, Bernard et al. | 2017
- 1
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Do fractionally incremented nuclear charges improve time-dependent density functional theory excitation energies as reliably as fractional orbital populations?Komsa, Darya N. / Staroverov, Viktor N. et al. | 2017
- 1
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Two-point weighted density approximations for the kinetic energy density functionalChakraborty, Debajit / Cuevas-Saavedra, Rogelio / Ayers, Paul W. et al. | 2017
- 1
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The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculationsLei, Jin-Qiao / Liu, Ke / Huang, Sha / Zhou, Xiao-Lin et al. | 2017
- 1
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Mechanistic insights into silver-catalyzed intramolecular aminofluorination of activated alleneXiang, Zhang et al. | 2017
- 1
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Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effectsAyache, Hayat / Hammoutène, Dalila / Fritsch, Emmanuel / Elkechai, Aziz / Boucekkine, Abdou / Latouche, Camille et al. | 2017
- 1
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Erratum to: The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculationsLei, Jin-Qiao / Liu, Ke / Huang, Sha / Zhou, Xiao-Lin et al. | 2017
- 1
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Mechanistic insights into the γ-elimination reaction of l-methionine catalyzed by methionine γ-lyase (MGL)Lin, Beibei / Tian, Ge / Liu, Yongjun et al. | 2017
- 1
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Substituent effects in cubane and hypercubane: a DFT and QTAIM studyPichierri, Fabio et al. | 2017
- 1
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Scaling reducibility of metal oxidesHelali, Z. / Jedidi, A. / Syzgantseva, O. A. / Calatayud, M. / Minot, C. et al. | 2017
- 1
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Effect of alloying on the catalytic properties of Pt–Ni bimetallic subnanoclusters: a theoretical investigationChi, Yuhua / Zhao, Lianming / Zhu, Houyu / Guo, Wenyue et al. | 2017
- 1
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Activation of acetonitrile by gas-phase uranium: bond structure analysis and spin–flip reaction mechanismWang, Xiaoli / Wang, Yongcheng / Li, Shuang / Zhang, Yuwei et al. | 2017
- 1
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The CO2 dissociation mechanism on the small copper clusters—the influence of geometryKlaja, Oskar / Szczygieł, Jerzy / Trawczyński, Janusz / Szyja, Bartłomiej M. et al. | 2017
- 1
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A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyreneNasri, Lilia / Ríos-Gutiérrez, Mar / Nacereddine, Abdelmalek Khorief / Djerourou, Abdelhafid / Domingo, Luis R. et al. | 2017
- 1
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Effect of hydrogen bond on the viscosity of ionic liquid studied by combination of molecular dynamics and quantum chemistryMa, Yuan / Yang, Huiqing / Guo, Jiayi / Wang, Li / Zhang, Jinglai et al. | 2017
- 1
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Charge transport, optical and nonlinear optical properties of Formula Not Shown -substituted acene compounds: a DFT studySahoo, S. R. / Sahu, S. / Sharma, S. et al. | 2017
- 1
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Charge transport, optical and nonlinear optical properties of -substituted acene compounds: a DFT studySahoo, Smruti Ranjan / Sahu, Sridhar / Sharma, Sagar et al. | 2017
- 1
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Charge transport, optical and nonlinear optical properties of $$\hbox {CF}_{3}$$ CF 3 -substituted acene compounds: a DFT studySahoo, Smruti Ranjan et al. | 2017