247 zoekresultaten voor “density functional circulations” in de Publieke website
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Development of highly accurate density functionals for H2 dissociation on transition metals
Metals surfaces form a group of effective catalysts for the reaction of small molecules such as hydrogen (H2).
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Satellite remote sensing of plant functional diversity
Biodiversity enables ecosystems to thrive through the synergy of functional differences among organisms. While human well-being strongly depends on biodiversity-driven ecosystem services, human actions are also at the root of current unprecedented biodiversity declines.
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Nuclear Quantum Effects in Solid Water
Ice, the solid state of water, plays an important role on our planet as well as the entire universe.Despite the fact that an individual water molecule has a very simple structure, its chemical bonding in the solid phase can be surprisingly complex.
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Strings and AdS/CFT at finite density
Promotores: J. Zaanen, A. Parnachev
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Destroy, Create, Transform and Sublimate. Laboratory Dissociation Studies on Polycyclic Aromatic Hydrocarbons and Analogues
The aromatic infrared bands (AIBs) seen throughout the interstellar medium (ISM) are generally thought to be carried by polycyclic aromatic hydrocarbons (PAHs) and their nitrogen analogues (PANHs).
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Remote (sensing) functional biodiversity: exploring drivers of trait variation and spectral variability in the Arctic
Globally and regionally, biodiversity is declining and there are shifts in species’ occurrences and functional traits.
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Functional fluorescent materials and migration dynamics of neural progenitor cells
In this thesis, time-lapse fluorescent microscopy plays a pivotal role in investigating functional materials within living cells as well as the migratory behaviour of neural progenitor cells.
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Interstellar Catalysts and the PAH universe
Organic molecules in interstellar space are important as they influence the structure of galaxies and star formations. Studying catalytic processes in space allows us to understand how molecular species are formed and chemically evolved in the interstellar medium and solar system objects.
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Highly Accurate Simulations and Benchmarking of Molecule-Surface Reactions
Heterogeneous catalyzed processes are highly significant to the chemical industry. Dissociative chemisorption (DC) of molecules on surfaces is always considered as a step with a high degree of rate control for heterogeneous catalysis.
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Understanding functional dynamics and conformational stability of beta-glycosidases
Due to their central physiological roles in living organisms, retaining beta-glycosidases have been the subject of tremendous research efforts to examine their structure/function relation using numerous biophysical and biochemical approaches.
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Computational electrocatalysis
This dissertation focused on computational methods based on first principles calculations using the Density Functional Theory (DFT) framework. Emphasis was laid on affordable methods that can provide a tradeoff between computational expense and accuracy.
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Surface Temperature and the Dynamics of H2 on Cu(111)
Heterogeneous catalysis is one of the fundamental processes of modern life, being common in industrial refinery and hydrogen vehicles, all the way to the living cell. The dissociation of H2 on Cu(111) is an important benchmark system for studying heterogeneous catalysis, with a large and varied amount…
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Phenotypic plasticity and genetic adaptation of plant functional traits on global scales
In light of climate change, it is crucial to determine whether plant species can adapt to future climates to avoid extinction. Plants adapt to various conditions by altering their functional traits, such as leaf size or photosynthetic rate. Some traits appear linked and vary together between species,…
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Functional xylem anatomy: intra and interspecific variation in stems of herbaceous and woody species
My PhD thesis investigates the ecological significance of resistance against drought-induced air bubble formation inside the water conduits of plants (embolism), and the plasticity and functional aspects of stem anatomical traits in woody and herbaceous species.
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Invariant manifolds and applications for functional differential equations of mixed type
Promotor: S.M. Verduyn Lunel
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Rationally designed peptide based functional biomaterials
Promotor: Prof.dr. J.G.E.M. Fraaije, Co-promotor: A. Kros
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Hydrogen dissociation on metal surfaces
Dissociative chemisorption is an important reaction step in many catalytic reactions.
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Hydrogen dissociation on metal surfaces
Promotor: G. J. Kroes
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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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Towards improved drug action : target binding kinetics and functional efficacy at the mGlu2 receptor
During the course of drug discovery translational steps are made.
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Functional analysis of Dof transcription factors controlling heading date and PPDK gene expression in rice
Promotor: P.J.J. Hooykaas, Co-Promotores: P.B.F. Ouwerkerk, M. Wang
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Diversity and Functional Potential of the Sorghum Root Microbiome to Control Striga hermonthica
Sorghum (Sorghum bicolor) is a major cereal crop that millions of subsistence farmers in Sub-Saharan Africa (SSA) rely on. However, the scourging impact of the root parasitic weed Striga (Striga hermonthica, a.k.a. “witch-weed”) has remained a major constraint hampering the productivity of sorghum in…
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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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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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Functional analysis of agrobacterium tumefaciens virulence protein VirD5
Supervisor: P.J.J. Hooykaas
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Observing what cannot be observed: computational electrochemistry from carbon to hydrogen
In this thesis, we consider various (electro)chemical phenomena at surfaces and nanoparticles and their underlying atomistic processes, which we studied using first-principles methods such as density functional theory.
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Understanding the Surface Structure of Catalysts and 2D Materials at the Atomic Scale
The work in this thesis demonstrates how to obtain an atomic-scale picture of a diverse set of complex surface structures observed using STM, under disparate conditions.
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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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polypept(o)ides: from secondary structure formation of polypeptides to functional cross-linking strategies for polymeric micelles
This thesis aimed to investigate core cross-linked polymeric micelles (CCPMs) and expand their potential for the delivery of hydrophobic drugs and co-factors.
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confronting hydrodynamic simulations with new observations of high-density environments
Galaxies in the Universe are distributed along the intricate framework of the Cosmic Web. Groups and clusters of galaxies comprise the densest regions in this network, and therefore, are excellent cosmic laboratories to study different aspects of galaxy evolution in extreme environments.
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Hoe een bachelorstudent bijdroeg aan betere scheikundige simulaties
Doğukan Yilmaz koos voor een studie die aansloot bij zijn lievelingsvakken, en dat pakte goed uit. Voor zijn bachelorthesis ontwikkelde hij een nieuw model om een belangrijke chemische reactie beter te voorspellen. ‘Op de grens van wat mogelijk is op bachelorniveau,’ schrijven zijn begeleiders. Dankzij…
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Explorations of Water Oxidation Catalysis in Explicit Solvent
In the search for sustainable energy solutions, the idea of artificial photosynthesis has been proposed as an approach with which to use water and sunlight to produce hydrogen.
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Francesco BudaWiskunde en Natuurwetenschappen
f.buda@lic.leidenuniv.nl | +31 71 527 5723
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Fungi of the greening Arctic: compositional and functional shifts in response to climatic changes
Promotor: E.F. Smets Co-promotor: J. Geml
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persistence of space: formalizing the polysemy of spatial relations in functional elements
Op 20 juni promoveert Camil Staps. Het Leiden University Centre for Linguistics feliciteert Camil!
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Imaging functional brain connectivity: pharmacological modulation, aging and Alzheimer's disease
Psycholoog Bernadet Klaassens heeft een groot fMRI-onderzoek opgezet naar het effect van medicijnen op hersennetwerken bij veroudering en de ziekte van Alzheimer. Het leverde een unieke dataset op en zicht op een nieuwe methode om medicijnen te ontwikkelen voor patiënten met Alzheimer.
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Structural and functional analysis of proteins involved in natural product biosynthesis and morphological differentiation in Streptomyces
Streptomyces present a valuable platform for natural product discovery. Lugdunomycin is a novel angucycline-derived polyketide from Streptomyces sp QL37, with unprecedented skeleton and antimicrobial activity.
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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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Functional characterization and unraveling the Gene Regulatory Networks (GRNs) of HD-Zip transcription factor HB40 (and HB22) in Arabidopsis
In this Ph.D. thesis, we characterized two novel upstream regulators of JUB1, HB40, and HB22, in Arabidopsis thaliana. In Chapter 2, we described functions of HB40 in modulating growth and development via the regulation of JUB1 and GA inactivation genes GA2OXs.
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Annetrude BoeijeWiskunde en Natuurwetenschappen
a.g.boeije@cml.leidenuniv.nl | +31 71 527 2727
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Integer and fractional quantum hall effects in lattice magnets
Promotor: Prof.dr.ir. J.W.M. Hilgenkamp, Prof.dr. J. van den Brink
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Monitoring drought and salinity stress in agriculture by remote sensing for a sustainable future
Food security is challenged by a growing global population and by climate change. Drought and soil salinity are considered the most important ones that inhibit crop yield and distribution. Worryingly, climate change is predicted to increase not only their frequency and severity, but also their co-occurrence,…
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The heart of oxygenic photosynthesis illuminated
Promotor: Prof.dr. H.J.M de Groot, Co-Promotor: A. Alia
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Charge transport properties of Ru-complex molecules: the influence of humidity
I will give a general introduction to the field of molecular electronics, its history, methods and challenges. I will also introduce the subject of my investigation and provide a brief outlook to the remainder of our thesis.
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Cholesterol metabolism in mouse models of atherosclerosis and adrenal steroidogenesis
Cholesterol influences many pathways, including serving as precursor for adrenal steroidogenesis. Imbalance of cholesterol levels has been implicated in several diseases including cardiovascular diseases and its underlying pathology, atherosclerosis.
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Linking the gene regulatory network with the functional physical structure of whole-genome engineered Arabidopsis mutants : an HR-MAS NMR-based
Climate change is a challenge for both current and future generations. New biological resources have to be developed in order to meet the demand for energy as well as the demand for food.
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Cathodic corrosion
Cathodic corrosion is a relatively unknown phenomenon that can severely etch metallic electrodes at cathodic (negative) potentials.
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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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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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Jie HuWiskunde en Natuurwetenschappen
j.hu@cml.leidenuniv.nl | +31 71 527 2727