Dichtefunktional-Rechnungen zu selektiven Oxidationen von Propan und Methanol mittels Vanadiumoxidkatalysatoren auf Siliziumdioxidträgern

Dichtefunktional-Rechnungen zu selektiven Oxidationen von Propan und Methanol mittels Vanadiumoxidkatalysatoren auf Siliziumdioxidträgern

In der vorliegenden Arbeit wurden Cluster- und QM/MM-Einbettungsmodelle für geträgerte Vanadiumoxidkatalysatoren auf Siliziumdioxid mit Hilfe von DFT-Rechnungen untersucht. Es wurden Strukturen, Schwingungen und die Stabilität gegenüber Wasser und Sauerstoff unter Reaktionsbedingungen betrachtet. F...

Full description

Bibliographic Details
Main Author:	Pritzsche, Marc
Other Authors:	Sauer, Joachim
Format:	Doctoral Thesis
Language:	German
Published:	Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I 2008
Subjects:	Dichtefunktionaltheorie QM/MM-Einbettung Vanadiumoxidkatalysatoren Oxidative Dehydrierung density functional theory QM/MM-embedding vanadia catalysts oxidative dehydrogenation 540 Chemie 30 Chemie ddc:540
Online Access:	http://edoc.hu-berlin.de/18452/16484 http://nbn-resolving.de/urn:nbn:de:kobv:11-10093311 http://dx.doi.org/10.18452/15832

Similar Items

Catalytic activity of ceria surfaces studied by density functional theory
by: Kropp, Thomas
Published: (2016)

Computational Studies of Many-body effects in Molecular Crystals
by: Teuteberg, Thorsten Lennart
Published: (2019)

Computational Understanding of the Selectivities in Metalloenzymes
by: Wen-Jie Wei, et al.
Published: (2018-12-01)

A silicon laboratory: chemistry without chemicals
by: Benites Galbiati, Martín
Published: (2014)

Synthese neuer hochfluorierter Rh- und Ir-Komplexe zur Katalyse im perfluorierten Solvent und überkritischem Kohlenstoffdioxid
by: Liebau, frank
Published: (2016)

On the Difference Between Additive and Subtractive QM/MM Calculations
by: Lili Cao, et al.
Published: (2018-04-01)

A tutorial for molecular dynamics simulations using Amber package
by: Marcos Vinícius Rifon Garcia, et al.
Published: (2012-10-01)

Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
by: Yusuf A. Theibich, et al.
Published: (2021-01-01)

Zinc Binds to RRM2 Peptide of TDP-43
by: Andrey V. Golovin, et al.
Published: (2020-11-01)

Optimizing Protocols for Carbohydrate NMR Chemical Shift Computations
by: Kemp, Michael Trent
Published: (2016)

Spectral Features of Canthaxanthin in HCP2. A QM/MM Approach
by: Kevin Clark, et al.
Published: (2021-04-01)

Biomimetic and Theoretic Investigations of Unusual Iron-Sulphur Clusters
by: Fuchs, Michael Günther Georg
Published: (2009)

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study
by: Sulejman Skoko, et al.
Published: (2020-12-01)

QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
by: Mario Prejanò, et al.
Published: (2018-06-01)

Propriedades eletrônicas e estruturais de fluidos supercríticos. Avaliação de campos de força para descrição do espectro de absorção da paranitroanilina em CO2 supercrítico
by: Ricardo de Lima
Published: (2016)

Propriedades eletrônicas e estruturais de fluidos supercríticos. Avaliação de campos de força para descrição do espectro de absorção da paranitroanilina em CO2 supercrítico
by: Lima, Ricardo de
Published: (2016)

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes
by: Gerhard König, et al.
Published: (2018-10-01)

Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory
by: Esko Makkonen, et al.
Published: (2018-08-01)

Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies
by: Brigitta Elsässer, et al.
Published: (2021-03-01)

Chemins de protonation et réactivité des métalloenzymes : application à la superoxide réductase
by: David, Rolf
Published: (2017)

Simulation de propriétés photophysiques de complexes de ruthénium en interaction avec l'ADN
by: Véry, Thibaut
Published: (2012)

A QM/MM Study on the Initiation Reaction of Firefly Bioluminescence—Enzymatic Oxidation of Luciferin
by: Mohan Yu, et al.
Published: (2021-07-01)

Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials
by: Maria G. Khrenova, et al.
Published: (2021-06-01)

Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study
by: Jorge Alberto Valle da Silva, et al.
Published: (2020-01-01)

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
by: Aurélien de la Lande, et al.
Published: (2019-04-01)

Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
by: Xiaoliang Pan, et al.
Published: (2018-09-01)

Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States
by: Martina De Vetta, et al.
Published: (2018-11-01)

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code
by: Juan P. Marcolongo, et al.
Published: (2018-03-01)

Molecule dynamics and combined QM/MM study on one-carbon unit transfer reaction catalyzed by GAR transformylase
by: Qiao Qing-An, et al.
Published: (2005-12-01)

Hydrogenase Inhibition by O<sub>2</sub>: Density Functional Theory/Molecular Mechanics Investigation
by: Dogaru, Daniela
Published: (2008)

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms
by: Xin-Ping Wu, et al.
Published: (2018-05-01)

Les avancées de la modélisation en biochimie : des méthodes mixtes QM/MM à la métadynamique
by: Gouron, Aurélie
Published: (2014)

Computational Studies of ThDP-Dependent Enzymes
by: Paulikat, Mirko
Published: (2019)

Untersuchungen zur Reaktivität von Vanadiumoxidfilmen auf Au(111)
by: Göbke, Daniel
Published: (2010)

Development of Hybrid QM/QM Local Correlation Methods for the Study of Metal Sites in Biomolecular Catalysis
by: Andrejić, Milica
Published: (2015)

Quantum mechanical/molecular mechanical and docking study of the novel analogues based on hybridization of common pharmacophores as potential anti-breast cancer agents
by: Parvin Asadi, et al.
Published: (2017-01-01)

Effect of Protein Conformation and AMP Protonation State on Fireflies’ Bioluminescent Emission
by: Cristina Garcia-Iriepa, et al.
Published: (2019-04-01)

Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions
by: Gábor Náray-Szabó, et al.
Published: (2013-09-01)

Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase
by: Dieter Krachtus, et al.
Published: (2018-12-01)

QM/MM Studies of Contemporary and Novel Membrane Raft Fluorescent Probes
by: Hannah L. Blake, et al.
Published: (2014-07-01)