559 zoekresultaten voor “specific reaction parameter dft” in de Publieke website
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Geert-Jan Kroes
Wiskunde en Natuurwetenschappen
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Steps in gas-surface reactions
Heterogeneous catalysis is essential to many industrial applications. These catalysts are often comprised of supported nanoparticles, which contain various different surface sites.
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Glycosyl Cations in Glycosylation Reactions
This thesis describes the use of a combined approach of computational and experimental techniques to gain novel insights to understand the glycosylation reaction and its reactive intermediates.
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Semi-empirical approach to the simulation of molecule-surface reaction dynamcis
Catalysis is of extreme relevance in the production of everyday materials and plays a central role in many aspects of our life.
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Structure dependence of molecular reactions on surfaces
The research presented in this thesis makes use of small molecules (as H2 , D2 and O2 ) on well-defined single crystal surfaces (flat Pt(111), flat Cu(211) and curved Pt(111)) to elucidate the role of surface structure and degrees of freedom in the reactant in specific surface reactions.
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Periodic pulse solutions to slowly nonlinear reaction-diffusion systems
Promotor: A. Doelman, Co-promotor: J.D.M. Rademacher
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Photosynthetic light reactions at the gold interface
Promotor: T.J. Aartsma, Co-promotor: R.N. Frese
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Reactivity and Selectivity in Glycosylation Reactions
The glycosylation reaction is a pivotal reaction in creating new and complex oligosaccharides.
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Iron complexes as electrocatalysts for the water oxidation reaction
In this dissertation, the synthesis and characterization of a series of iron complexes based on different ligand platforms are described.
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Biomimetic redox reactions of the Cu(II) μ-thiolate complex
Promotor: Prof.dr. E. Bouwman
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Surface-structure dependencies in catalytic reactions
Promotor: M.T.M. Koper, Co-Promotor: L.B.F. Juurlink
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T-CYCLE EPR: Development at 275 GHz for the study of reaction kinetics & intermediates
A difficulty of studies on chemical kinetics are the reaction time scales and detection of their intermediates.
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Electroreduction of nitrate and carbon dioxide on copper electrodes: a mechanistic study
In this thesis we have discussed several parameters that affect the electrochemical conversion of enviromentaly harmful molecules such as nitrates and carbon dioxide to more valuable and less deleterious compounds, in order to cast light onto the mechanism of the reaction to achieve an efficient and…
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Ab initio molecular dynamics calculations on reactions of molecules with metal surfaces
Promotor: Prof.dr. G.J. Kroes
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Biomimetic Copper Complexes for Energy Conversion Reactions
Hetterscheid
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Pulses in singularly perturbed reaction-diffusion systems
Promotor: Arjen Doelman, Co-promotor: Vivi Rottschäfer
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Photocatalytic redox reactions at the surface of liposomes
Promotor: Prof.dr. E. Bouwman, Co-promotor: S. Bonnet
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Fluorescence Correlation Spectroscopy on Electron Transfer Reaction: Probing Inter- and Intramolecular Redox Processes
Promotores: G.W. Canters, T.J. Aartsma
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The astrochemical factory: A solid base for interstellar reactions
In this thesis chemical and physical processes in the ice mantles on interstellar dust grains are studied.
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Optimally weighted ensembles of surrogate models for sequential parameter optimization
It is a common technique in global optimization with expensive black-box functions to learn a surrogate-model of the response function from past evaluations and use it to decide on the location of future evaluations.
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Biomimetic Copper Catalysts for the Electrochemical Oxygen Reduction Reaction
Human civilization consumes a huge amount of fossil fuels, which has resulted in an atmospheric CO2 level which has not been higher in over 800 millennia.
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Beyond the Born-Oppenheimer Static Surface Model for Molecule- Surface Reactions
Several techniques are explored for going beyond the born-oppenheimer static surface model for molecule-surface reactions.
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Atom addition reactions in interstellar ice - new pathways towards molecular complexity in space -
Promotor: Prof.dr. H.V.J. Linnartz, Co-Promotores: S. Ioppolo, H.M. Cuppen
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Mechanistic studies of the water oxidation reaction with molecular iron catalysts
In this dissertation iron-based homogeneous catalysts were synthesized, characterized and investigated for water oxidation activity.
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Applying autonomous biomolecular cascade reactions to synthesize novel hybrid nucleic acid-graft copolymeric materials
Kieltyka
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Catalysis of the electrochemical water oxidation to oxygen
Promotor: Prof.dr. M.T.M. Koper, Co-Promotor: F. Calle-Vallejo
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The power of biotic ligand models : site-specific impact of metals on aquatic communities
Promotor: G.R. de Snoo, Co-promotores: M.G. Vijver, J.P.M. Vink
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Designing 'context-specific' regional innovation policy: a study on the role of regional government in six European regions
Whilst government’s ability to design ‘context-specific’ regional innovation policy is generally assumed to depend on the region’s decision-making power, the aim of this study is to investigate how regional government matters. In order to open up the black box of policy design, the study develops a…
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Water related adsorbates on stepped platinum surfaces
Promotor: M.T.M. Koper, Co-Promotor: L.B.F. Juurlink
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Stereoelectronic and conformational effects in oxocarbenium, iminium and iminosugar ammonium ions
Promotor: G.A. van der Marel, Co-promotor: J.D.C. Codée
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Stereoelectronic and conformational effects in oxocarbenium, iminium and iminosugar ammonium ions
Promotores: Prof.dr. G.A. van der Marel, M. van Heel
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A recipe for desert: analysis of an extended Klausmeier model
Promotores: Arjen Doelman, Jens Rademacher, Max Rietkerk
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Marike Knoef benoemd in prestigieuze Commissie Parameters
Minister Koolmees van Sociale Zaken en Werkgelegenheid heeft Marike Knoef benoemd in de Commissie Parameters, onder voorzitterschap van oud-minister van Financiën Jeroen Dijsselbloem.
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Electrocatalytic CO2 reduction toward liquid fuels : on heterogeneous electrocatalysts and heterogenized molecular catalysts
With the energy transition toward a renewable energy supply and a CO2-neutral economy, electrification of the energy system is rising in importance, which leads to the challenge of long-term storage of renewable electricity.
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Selectivity and competition between the anodic evolution of oxygen and chlorine
Sustainable energy from wind and solar is most readily available near the sea.
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Ludo Juurlink
Wiskunde en Natuurwetenschappen
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Lines in the sand: behaviour of self-organised vegetation patterns in dryland ecosystems
Vast, often populated, areas in dryland ecosystems face the dangers of desertification.
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GLOBOX
GLOBOX is a spatially differentiated multimedia fate, exposure and effect model. It is used for the calculation of spatially differentiated LCA characterisation factors on a global scale.
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Improving robustness of tomographic reconstruction methods
Promotor: Prof.dr. K.J. Batenburg
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Unraveling the surface formation of regular and deuterated water in space: a combined laboratory and computational study
Promotor: Prof.dr. H.V.J. Linnartz
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Noisy Patterns: Bridging the gap between stochastics and dynamics
In this thesis, we study travelling waves in stochastic reaction-diffusion equations. We extend techniques from the deterministic theory for travelling waves to apply to the stochastic version, which allows us to compute the stochastic wave speed and shape, and draw conclusions on the stability of the…
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Credible sets in nonparametric regression
Promotor: Prof.dr. A.W. van der Vaart
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Towards artificial photosynthesis: resolving supramolecular packing of artificial antennae chromophores through a hybrid approach
Promotor: H.J.M. de Groot
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Improved Strategies for Distance Based Clustering of Objects on Subsets of Attributes in High-Dimensional Data
This monograph focuses on clustering of objects in high-dimensional data, given the restriction that the objects do not cluster on all the attributes, not even on a single subset of attributes, but often on different subsets of attributes in the data.
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Shining Light on Interstellar Matter
Promotor: H.V.J. Linnartz
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Self adjuvanting immunopeptides: Design and synthesis
Chapter 2 describes a post-synthetic methodology to introduce a fluorescent label in highly lipophilic, Pam3Cys based conjugates.
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The structure of a working catalyst: from flat surfaces to nanoparticles
Promotor: Prof.dr. J.W.M. Frenken
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Microneedle-mediated vaccine delivery
Promotores: Prof.dr. J. A. Bouwstra, Prof.dr. W. Jiskoot
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Hydrogen dissociation on metal surfaces
Dissociative chemisorption is an important reaction step in many catalytic reactions.
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Weighing the Dark: Cosmological Applications of Gravitational Lensing
Promotor: K. Kuijken, Co-Promotor: H. Hoekstra