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Chiu, Cheng-chau, Vogt, Thomas, Zhao, Lili, Genest, Alexander, Rösch, Notker (2015) Structure and electronic properties of MoVO type mixed-metal oxides – a combined view by experiment and theory. Dalton Transactions, 44 (31). 13778-13795 doi:10.1039/c5dt01694k

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Reference TypeJournal (article/letter/editorial)
TitleStructure and electronic properties of MoVO type mixed-metal oxides – a combined view by experiment and theory
JournalDalton Transactions
AuthorsChiu, Cheng-chauAuthor
Vogt, ThomasAuthor
Zhao, LiliAuthor
Genest, AlexanderAuthor
Rösch, NotkerAuthor
Year2015Volume44
Issue31
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c5dt01694kSearch in ResearchGate
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Mindat Ref. ID8347941Long-form Identifiermindat:1:5:8347941:0
GUID0
Full ReferenceChiu, Cheng-chau, Vogt, Thomas, Zhao, Lili, Genest, Alexander, Rösch, Notker (2015) Structure and electronic properties of MoVO type mixed-metal oxides – a combined view by experiment and theory. Dalton Transactions, 44 (31). 13778-13795 doi:10.1039/c5dt01694k
Plain TextChiu, Cheng-chau, Vogt, Thomas, Zhao, Lili, Genest, Alexander, Rösch, Notker (2015) Structure and electronic properties of MoVO type mixed-metal oxides – a combined view by experiment and theory. Dalton Transactions, 44 (31). 13778-13795 doi:10.1039/c5dt01694k
In(2015) Dalton Transactions Vol. 44 (31) Royal Society of Chemistry (RSC)

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Zhao, Lili, Chiu, Cheng-chau, Genest, Alexander, Rösch, Notker (2014) DFT cluster model study of MoVO-type mixed-metal oxides. Computational and Theoretical Chemistry, 1045. 57-65 doi:10.1016/j.comptc.2014.06.016
Chiu, Cheng-chau, Genest, Alexander, Borgna, Armando, Rösch, Notker (2015) C–O cleavage of aromatic oxygenates over ruthenium catalysts. A computational study of reactions at step sites. Physical Chemistry Chemical Physics, 17 (23). 15324-15330 doi:10.1039/c5cp01027f
Dinda, Shrabani, Chiu, Cheng-chau, Genest, Alexander, Rösch, Notker (2017) Evaluation of density functionals for elementary steps of selective oxidation reactions. Computational and Theoretical Chemistry, 1101. 36-45 doi:10.1016/j.comptc.2016.12.021
Rugg, Graham, Genest, Alexander, Rösch, Notker (2018) DFT Variants for Mixed-Metal Oxides. Benchmarks Using Multi-Center Cluster Models. The Journal of Physical Chemistry A, 122 (35). 7042-7050 doi:10.1021/acs.jpca.8b05331
Chiu, Cheng-chau, Vayssilov, Georgi N., Genest, Alexander, Borgna, Armando, Rösch, Notker (2014) Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions. Journal of Computational Chemistry, 35 (10). 809-819 doi:10.1002/jcc.23558
Koitz, Ralph, Soini, Thomas M., Genest, Alexander, Trickey, S. B., Rösch, Notker (2012) Scalable properties of metal clusters: A comparative study of modern exchange-correlation functionals. The Journal of Chemical Physics, 137 (3). 34102pp. doi:10.1063/1.4733670
Zhao, Zhi-Jian, Genest, Alexander, Rösch, Notker (2017) Identification of surface species by vibrational normal mode analysis. A DFT study. Surface Science, 664. 233-240 doi:10.1016/j.susc.2017.07.001
Genest, Alexander, Krüger, Sven, Rösch, Notker (2009) Electronic and Geometric Structure of the Cluster Compound Au55[P(C6H5)3]12Cl6. A Computational Study. Zeitschrift für Naturforschung B, 64. 1246-1258 doi:10.1515/znb-2009-11-1203
Wu, Yin, Karttunen, Virve A., Parker, Shane, Genest, Alexander, Rösch, Notker (2013) Olefin Hydrosilylation Catalyzed by a Bis-N-Heterocyclic Carbene Rhodium Complex. A Density Functional Theory Study. Organometallics, 32. 2363-2372 doi:10.1021/om301236n
Soini, Thomas M., Genest, Alexander, Rösch, Notker (2015) Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters. The Journal of Physical Chemistry A, 119 (17). 4051-4056 doi:10.1021/acs.jpca.5b01803
Marchal, Rémi, Genest, Alexander, Krüger, Sven, Rösch, Notker (2013) Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential. The Journal of Physical Chemistry C, 117 (42). 21810-21822 doi:10.1021/jp4061686
 
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