532 zoekresultaten voor “computational chemistry” in de Publieke website
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Synthetic, Physical and Computational Chemistry of Propeller-shaped Polycyclic Aromatic Hydrocarbons
This thesis systematically studies the physicochemical properties of non-planar, propeller-shaped, polycyclic aromatic hydrocarbons. The synthesis of several so-called propellerenes is described on a gram scale, using optimized procedures aimed at using less hazardous reagents and reducing the amount…
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membranes and materials for solar-to-fuel devices: a multiscale computational approach
In the current global context, there is a pressing need to address sustainable energy supplies to safeguard our Planet and its ecosystems. The choices made by human society have a significant impact on genetic evolution and climate.
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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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Chemistry (MSc)
In deze opleiding, verzorgd door het Leiden Institute of Chemistry, zoek je naar oplossingen voor complexe, maatschappelijke problemen in volksgezondheid en milieuvraagstukken. We bieden op maat gemaakte, individuele studieprogramma’s, en je hebt de mogelijkheid om onderzoek te doen in het buitenland…
- Centre for Computational Life Sciences
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Computational modeling of angiogenesis : from matrix invasion to lumen formation
Promotor: Roeland M.H. Merks
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Postdoc Computational Modeling for Drug Safety Prediction
Wiskunde en Natuurwetenschappen, Leiden Academic Centre for Drug Research (LACDR)
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Bioinformatics Data analytics Computational Biology
LUMC Technology Focus Area (TFA) Data Analytics is een samenwerkingsverband van verschillende onderzoeksgroepen in het LUMC die nieuwe kwantitatieve en computationele methodologie ontwikkelen voor biomedisch en klinisch onderzoek.
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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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Peptide amphiphiles and their use in supramolecular chemistry
Promotor: Prof.dr.ir. J.G.E.M. Fraaije, Co-promotor: A. Kros
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Evolutionary molecular dynamics
This thesis introduces the concept of
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Photoinduced processes in dye-sensitized photoanodes under the spotlight: a multiscale in silico investigation
With increasing carbon dioxide levels in the atmosphere and their detrimental effect on the global climate, modern society needs to push for more renewable energy sources. Storing widely accessible and abundant solar energy in chemical bonds in the form of molecular fuel via artificial photosynthesis…
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Sustainable Chemistry and Biotechnology
If mankind wants to survive into the 22nd century, we will need to change the way we live drastically. The human impact on our planet is everywhere, we are changing the atmosphere, the oceans and the land, leading to global warming, climate change, loss of biodiversity and pervasive pollution. There…
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The power of one qubit in quantum simulation algorithms
Quantum computing is an emerging technology, which holds the potential to simulate complex quantum systems beyond the reach of classical numerical methods.Despite recent formidable advancements in quantum hardware, constructing a quantum computer capable of performing useful calculations remains challenging.In…
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Computational modeling of cellular dynamics in tumor cell migration
Epithelial-mesenchymal plasticity (EMP) and tumor cell migration play an important role in cancer progression, and an improved understanding of the mechanisms underlying these concepts is essential for developing new targeted approaches.
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Bioorthogonal chemistry to unveil antigen processing events
The research described in this thesis focused on the use of bioorthogonal antigens to investigate immunological processes in antigen presenting cells. Bioorthogonal antigens are antigenic proteins produced through recombinant expression in a methionine auxotrophic E. coli strain.
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Structure-reactivity relationships in glycosylation chemistry
In a typical glycosylation reaction, a donor is activated to form a (variety of) electrophilic species which can react with a nucleophilic acceptor, following a reaction mechanism having both SN1 and SN2 character.
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Dark ice chemistry in interstellar clouds
This thesis is largely an experimental study on the formation of solid-state simple and complex organic molecules in the H2O-rich and CO-rich ice phases of dense interstellar clouds and dark cores.
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Summer School Computational Social Cognition 2024
Cursus, Summer School
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Postdoctoral researcher in Supramolecular Chemistry
Wiskunde en Natuurwetenschappen, Leids Instituut voor Chemisch Onderzoek (LIC)
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Integrating cellular and tissue dynamics with cell fate decisions through computational modeling
There is a need for alternative methods to replace, reduce and refine (3R) animal experimentation. Combining experimental data from high-throughput in vitro studies with in silico modeling is a promising approach to unravel the effect of chemicals on living cells and to gain a better understanding of…
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Computational Approaches to Disease, Signaling and Drug Targets
The Minor Computational Approaches to Disease, Signaling and Drug Targets (CADSDT) is focused on fundamental scientific research required for discovery of new drug targets and development of new drugs.
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Computational modeling of mycobacterium infection and innate immune reponse in zebrafish
Promotor: Prof.dr. J.N. Kok
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Scrum in secondary chemistry education
In het schoolvak scheikunde is de concept-context benadering ingevoerd. Hans Vogelzang onderzocht of de Scrum-methodologie kan helpen bij het vormgeven van lessen met deze benadering.
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Computational speedups and learning separations in quantum machine learning
This thesis investigates the contribution of quantum computers to machine learning, a field called Quantum Machine Learning. Quantum Machine Learning promises innovative perspectives and methods for solving complex problems in machine learning, leveraging the unique capabilities of quantum computers…
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Modulation of plant chemistry by rhizosphere bacteria
Plant-microbe interaction resulted in different physio/chemical responses by host plant and interacting rhizobacteria.
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Computational optimisation of optical projection tomography for 3D image analysis
Optical projection tomography (OPT) is a tomographic 3D imaging technique used for specimens in the millimetre scale.
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Unlocking the chemistry of the heavens
Linnartz
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Advances in computational methods for Quantum Field Theory calculations
In this work we describe three methods to improve the performance of Quantum Field Theory calculations.
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Multiple star formation: chemistry, physics and coevality
Multiple stars, that is two or more stars composing a gravitationally bound system, are common in the universe.
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A bioorthogonal chemistry approach to the study of biomolecules in their ultrastructural cellular context
In this thesis the combinatorial use of bioorthogonal labelling and Electron Microscopy (EM)-based imaging techniques is explored to enable observations of specific molecular targets in their ultrastructural context within the cell.
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A computational study of structural and excitonic properties of chlorosomes
The long-held desire - to link structure directly to function and to explain molecular mechanisms based on basic chemical or physical principles - is finally coming closer, satisfying not only our scientific curiosity but also offering new solutions to the many challenges in the field of health, energy…
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Computational aspects of class group actions and applications to post-quantum cryptography
Most of current public-key cryptography is considered insecure against attacks from sufficiently powerful quantum computers. Post-quantum cryptography studies methods to secure information resistant against such attacks. One proposal is isogeny-based cryptography, which bases its security on computational…
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The use of computational toxicology in hazard assessment of engineered nanomaterials
Assessing the risks of engineered nanomaterials (ENMs) solely on the basis of experimental assays is time-consuming, resource intensive, and constrained by ethical considerations (such as the principles of the 3Rs of animal testing). The adoption of computational toxicology in this field is a high p…
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Breaking & Entering: PAH photodissociation and top-down chemistry
Laboratory, observation and modeling work on the dissociation of polycyclic aromatic hydrocarbons in interstellar environments and the formation of new molecular species through the fragmentation process.
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Zo vormt zich een verbindingskanaal tussen twee celonderdelen
Het kanaal waarmee twee celonderdelen materiaal uitwisselen, blijkt zich aan de rand van hun contactoppervlak te vormen, en niet in het midden. Dat ontdekten de Leidse fysische scheikundigen Jelger Risselada en Edgar Blokhuis samen met onderzoekers van de Universiteit van Lausanne in Zwitserland. Ze…
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pharmacokinetics-pharmacodynamics in zebrafish: integration of experimental and computational methods
The zebrafish is a promising vertebrate model organism in early drug discovery and development.
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Search and rescue: tackling antibiotic resistance with chemistry
With the rise of multi-drug resistant bacterial pathogens, the possibility of a post-antibiotic world is quickly becoming reality.
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Analytical chemistry and biochemistry of glycosphingolipids: new developments and insights
Advanced mass spectrometry of glycosphingolipids takes the central stage in this thesis. Investigations focus on characterization of glycosphingolipid metabolism in health and disease with emphasis to the detection and accurate quantitation of known and so far unknown glycosphingolipids and closely…
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Chemistry in embedded disks: setting the stage for planet formation
To address the fundamental questions of how life on Earth emerged and how common life may be in the Universe, it is crucial to know the chemical composition of the planet-forming material.
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Oxidation catalysis on Pt and Au: complexity of simple chemistry
Promotor: J.W.M. Frenken Co-Promotores: I.M.N. Groot; L.B.F. Juurlink
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Computational, biochemical, and NMR-driven structural studies on histone variant H2A.B
Nature uses a special class of histone proteins, histone variants, to modulate the properties of chromatin at defined genomic locations.
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Francesco Buda
Wiskunde en Natuurwetenschappen
f.buda@lic.leidenuniv.nl | +31 71 527 5723
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Protoplanetary disk anatomy: examining the structure and chemistry of planetary birthplaces with simple molecules
This thesis examines the link between simple molecules and the underlying structure and chemistry within protoplanetary disks - the birthplaces of planets.
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Synthetic, Physical and Computational Chemistry of Propeller-shaped Polycyclic Aromatic Hydrocarbons
Promotie
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Non-equilibrium chemistry and cooling in simulations of galaxy formation
Promotor: J. Schaye
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the preference hypervolume: an interactive model for real world computational co-creativity
In this thesis it is posed that the central object of preference discovery is a co-creative process in which the Other can be represented by a machine. It explores efficient methods to enhance introverted intuition using extraverted intuition's communication lines.
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activity-based protein profiling in chemical biology and medicinal chemistry
Overkleeft
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A supramolecular chemistry approach for potentiating live attenuated whole-organism vaccines
Promotie
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regular and deuterated water in space: a combined laboratory and computational study
Promotor: Prof.dr. H.V.J. Linnartz