2,771 search results for “reaction dynamics” in the Public website
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Gas-surface reaction dynamics and surface science
The local ordering of atoms at the surface of a metallic particle determines its catalytic activity and selectivity. As energy systems of the future will be based on efficient catalytic conversion of small molecules in closed cycles, we study how structural effects of catalysts can be used to our ad…
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Semi-empirical approach to the simulation of molecule-surface reaction dynamics
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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Ab initio molecular dynamics calculations on reactions of molecules with metal surfaces
Promotor: Prof.dr. G.J. Kroes
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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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Ludo Juurlink
Science
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Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas–Surface
The dissociative chemisorption of methane on metal surfaces is of fundamental and practical interest, being a rate-limiting step in the steam reforming process. The reaction is best modeled with quantum dynamics calculations, but these are currently not guaranteed to produce accurate results because…
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Pulses in singularly perturbed reaction-diffusion systems
Promotor: Arjen Doelman, Co-promotor: Vivi Rottschäfer
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Accurate modeling of the dynamics of dissociative chemisorption on metal surfaces
Fundamental understanding of molecular reactions on metal surfaces is important for improving heterogeneous catalysis.
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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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Dynamic testing and excellence
Unfolding potential
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Geert-Jan Kroes
Science
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Towards chemically accurate simulation of molecule-surface reactions
This perspective addresses four challenges facing theorists whose aim is to make quantitatively accurate predictions for reactions of molecules on metal surfaces, and suggests ways of meeting these challenges, focusing on dissociative chemisorption reactions of H2, N2, and CH4.
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Strategy Dynamics
In the thesis the dynamics of strategies is studied from two perspectives.In the first part of the thesis strategies are considered to be opinions present in a community.
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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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Unravelling the chlorine production reaction
How can we make the production of chlorine cheaper and more friendly for the environment?
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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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Dynamic Testing and Cognitive Flexibility
In this thesis, dynamic testing principles were applied to examine young children's potential for learning. Our studies focused on the role of cognitive flexibility, to further increase our understanding of the cognitive processes involved in children's ability to learn from instruction and feedback,…
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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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Photosynthetic light reactions at the gold interface
Promotor: Prof.dr. T.J. Aartsma, Co-promotor: R.N. Frese
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near-surface environment in tuning electrochemical CO2 reduction reaction and H2 evolution reaction
This thesis has shed light on some of the ways in which the local electrolyte composition can differ from the bulk and how these changes in the local reaction environment can determine the activity and/or selectivity of two important electrocatalytic reactions, namely, electrochemical CO2 reduction…
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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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Computerised Dynamic Testing
An assessment approach that tailors to children’s instructional needs
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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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Richard van Lent
Science
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Intelligence, Dynamic testing and potential for learning
Can dynamic testing provide us with insight in children’s potential for learning?
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Biomimetic redox reactions of the Cu(II) μ-thiolate complex
Promotor: Prof.dr. E. Bouwman
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Modeling energy conversion dynamics at interfaces
Chemical reactions go hand-in-hand with an energy exchange with the environment in which they take place. Surfaces offer a variety of energy dissipation channels, constituted by the nuclear and electronic degrees of freedom of the atoms at the interface. Aiming at an improved future harvesting of energy,…
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Dynamics of a β-lactamase
BlaC is the β-lactamase of Mycobacterium tuberculosis. We show that it can recover from inhibition by clavulanic acid and that phosphate helps it do so.
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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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Surface-structure dependencies in catalytic reactions
Promotor: M.T.M. Koper, Co-Promotor: L.B.F. Juurlink
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Solvent effects in the electrocatalytic reactions of water
Koper
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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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Biomimetic Copper Complexes for Energy Conversion Reactions
Hetterscheid
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Adaptive Semi-Strong Ecosystem Dynamics
Developing methodes to understand the evolution of patches in natural ecosystems
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Voltammetry: What can we learn by measuring the reaction entropy and volume of electrochemical reactions?
Lecture
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Chaotic dynamics in N-body systems
Promotor: Prof.dr. S.F. Portegies Zwart, Co-promotor: D.C. Heggie
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Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD3
An accurate description of reactive scattering of molecules on metal surfaces often requires the modeling of energy transfer between the molecule and the surface phonons. Although ab initio molecular dynamics (AIMD) can describe this energy transfer, AIMD is at present untractable for reactions with…
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Chiral Pyrroline-Based Ugi-Three-Component Reactions Are under Kinetic Control
Although it is often assumed that the stereochemistry in Ugi multicomponent reactions is determined in the final Mumm rearrangement step, experimental and computational evidence that Ugi reactions on hydroxylated pyrrolines proceed under kinetic control is reported.
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Testing public reaction to constitutional fiscal rules violations
Jaroslaw Kantorowicz, assistant professor at the Institute of Security and Global Affairs, isolated the reaction of the public to the potential breach of constitutional fiscal rules from the reaction of other players, such as the opposition, media and civil society organizations.
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Chemically Accurate Simulation of a Prototypical Surface Reaction: H-2 Dissociation on Cu(111)
Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis.
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Analysis and Dynamical Systems
The research of our group is centered around dynamical systems, functional analysis and their interplay.
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Dynamic Nuclear Polarization agents
Dynamic nuclear polarization with paramagnetic agents can enhance nuclear magnetic resonance signals by orders of magnitude. The mechanism of enhancement depends a.o. on the magnetic resonance properties of the agents used. Electron spin relaxation times at NMR relevant magnetic field/microwave frequencies,…
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Analysis and Dynamical Systems
The research of this programme is centered around dynamical systems, functional analysis, and their interplay.
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Dynamic Testing and Excellence
If gifted children are experts in using strategies, why do they experience problems with learning? Why do they underachieve?
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Cellular Actin Dynamics
Actin Polymerization and Membrane Physics in Living Cells: Analysis of cell spreading mechanisms
- Probability, Operations, and Dynamics
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Doris Heinrich Lab (Biophysics of Cellular Dynamics)
This research group is interested in the physics of living cells, especially their cytoskeleton dynamics under defined external stimuli.
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Photocatalytic redox reactions at the surface of liposomes
Promotor: E. Bouwman, Co-promotor: S. Bonnet
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Random walks in dynamic random environments
Promotor: W.Th.F. den Hollander
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The relation between dynamics and activity of phospholipase A/acyltransferase homologs
Phospholipase A/acyltransferase 3 (PLAAT3) and PLAAT4 are enzymes involved in the synthesis of bioactive lipids. Despite sequential and structural similarities, the two enzymes differ in activity and specificity.