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.

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.

Promotor: G. J. Kroes

One of the effects of climate change is the phenomenon of desertification, a process that occurs in semi-arid and arid areas and causes land degradation as well as vegetation loss. Due to the lack of resources, vegetation self-organizes to sustain itself by forming large-scale spatial patterns.

This thesis describes how complex and real-world relevant analytical solutions can be found starting from a simple Nagumo problem posed on one or two-dimensional lattices.

In surface science there is great effort to move from studying simple, flat model surfaces in vacuum to investigating more complex model catalysts in gas environments (in situ). This thesis gives three examples of such studies using microscopy and spectroscopy.

Promotor: M.T.M. Koper, Co-promotors: A.I. Yanson, L.B.F. Juurlink

Promotor: M.T.M. Koper, Co-promotor: L. Juurlink

NWO kent twee subsidies toe aan projecten met Leidse chemici, voor onderzoek naar duurzame materialen. In totaal kent NWO 9 miljoen euro toe aan vijftien projecten om nieuwe materialen te vinden die nodig zijn voor de overgang van fossiele brandstoffen naar duurzame energiebronnen.

Promotores: Prof.dr. H.J.M. de Groot, Prof.dr. J. Matysik (Universitaet Leipzig)

Promotor: P.M. Brakefield

Vast, often populated, areas in dryland ecosystems face the dangers of desertification.

Om in 2050 de CO2-uitstoot naar nul te brengen, is het NWO-programma E2CB gestart. Het doel: alle grondstoffen voor de chemische industrie uit duurzame bronnen produceren. Hoogleraar Elektrochemie Marc Koper is vanuit Leiden betrokken.

The focus throughout this thesis will be on gathering fundamental studies of the detailed structure and composition of the electrode/electrolyte interface effect on the rate and mechanism of key electrocatalytic reactions.

Hoewel een wereldwijde algemene koolstofprijs als snelste en goedkoopste manier wordt gezien om klimaatverandering tegen te gaan, zou deze prijs grote gevolgen hebben voor de economische posities van landen. Hauke Ward, onlangs gestart bij de Universiteit Leiden, schrijft in het tijdschrift Energy Economics…

This thesis describes the synthesis, analysis of various tetrazine bearing compounds and use in bioorthogonal chemistry.

Hoe is het nu met Young Star Renske Donkers? Begin dit jaar won zij als tweede persoon ooit de Young Star Award voor beste bachelorstudent. Na haar bachelor Molecular Science & Technology is Renske nu druk bezig met haar master Chemical Process Engineering in Delft. ‘Deze prijs was een mooie boost voor…

Promotor: Prof.dr. E. F. van Dishoeck

Promotor: Prof.dr. A. Doelman, Co-promotor: V. Rottschäfer

Hydrocarbonylation of alkenes with carboxylic acids in synthesis of carboxylic acid anhydrides is relatively less explored. We herein present a study and optimization of a palladium-catalyzed hydrocarbonylation reaction of alkenes using carboxylic acids as the nucleophile, by which acid anhydrides can…

Producing green energy has become the main goal in our society in the search of reducing or eliminating the carbon emission from fossil fuels.

The inverse electron demand Diels-Alder (IEDDA) pyridazine elimination emerged in 2013 as a new bioorthogonal reaction and constitutes a prime example of what is now known as dissociative bioorthogonal chemistry. The research described in this Thesis aims to develop synthetic strategies which enable…

N-acylethanolamines (NAEs), including N-arachidonoylethanolamine (anandamide, AEA), N-palmitoylethanolamine (PEA) and N-oleoylethanolamine (OEA), are signaling lipids that play an important role in different physiological process.

Stars and planets form within cold, dense clouds of gas and dust drifting through interstellar space. Although dust makes up only a small fraction of this material, it plays a key role in shaping the chemical evolution of these environments.

Low-carbon (LE) technologies have a significant potential to reduce the total carbon emissions in China.

Promotor: Prof.dr. E. Bouwman, Co-promotor: S. Bonnet

Climate change is one of the largest challenges faced by humanity. To combat this research into alternatives to fossil fuels is ongoing. Dihydrogen is considered a good alternative fuel, since its burning only forms water.

Early time-resolved experiments by Frauenfelder on the ensemble of the kinetic rebinding of CO to myoglobin molecules resulted in a stretched exponential relaxa-tion due to a very large spread of the reaction rates of individual molecules.

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.

Decentralized plug and play systems for energy production are the future picture of our society. Artificial photosynthetic systems are used for this purpose.

In the last decade, the redox interconversion between metal thiolate and disulfide compounds has been extensively investigated for copper, but not for other transition metal ions.

Parkinson's disease is the second most common neurodegenerative disease in the world. One of its symptoms is the loss of dopaminergic neurons in the substantia nigra pars compacta.

Promotor: Prof.dr. H.J.M de Groot, Co-Promotor: A. Alia

In order to be able to develop effective medicine and treatments to prevent or cure autoimmune diseases or cancer we need to understand the mechanisms how they arise and what drives their course.Unravelling the fundamental molecular mechanisms influencing the onset and course of diseases such as allergies,…

Large parts of the research described in this Thesis aims at the development of oligopeptide-masked toxins and their in situ immunoproteasome-mediated activation.

This thesis studied in depth the energy use and CO2 emissions of the industrial sector in China.

The development of new environmentally sound technologies is seen as a key route towards achieving sustainability.

Stel je voor: we kunnen met duurzame energie het broeikasgas CO2 omzetten in synthetische brandstoffen. Dan verminderen we én de hoeveelheid CO2, én we hebben een nieuwe manier om bijvoorbeeld wind- en zonne-energie op te slaan. Chemicus Akansha Goyal (Universiteit Leiden) doet fundamenteel onderzoek…

From Incident to Precedent

In 2050 moet de overstap naar nieuwe, duurzame energiebronnen zijn voltooid. Wetenschappers van de Universiteit Leiden verrichten vanuit diverse disciplines uniek onderzoek dat bijdraagt aan deze transitie en de reductie van CO2.

Voor de bedrijfsvoering van de Universiteit Leiden is duurzaamheid een belangrijk onderwerp, zeker als we kijken naar de CO2-footprint, duurzame energie en vergroening van gebouwen.

Has the industrial sector in China effectively been decarbonizing in recent years, across different regions and subsectors, and is it plausible that it will reduce its CO2 emissions in conformity with national and internationally pledged emission goals?

This thesis discusses the physical and chemical processes than influence the composition of forming planets.

We kunnen bijna 100 miljard ton CO₂ uit de atmosfeer halen nog voor de eeuw om is. Dat wil zeggen, als hoge-inkomenslanden overschakelen op een plantaardig dieet. Landbouwgrond voor veeteelt terugbrengen in zijn oorspronkelijke staat levert dubbele koolstofwinst op: gelijk aan ongeveer 14 jaar agrarische…

Synthetic hydrogels that mimic the natural extracellular matrix in the biophysical and biochemical cues it provides to cells are in high demand, however the cell phenotypes as they are observed in vivo in numerous cases have yet to be attained.

Individuele moleculen zijn extreem moeilijk te zien via hun zwakke fluorescentie. Piepkleine gouden nanostaafjes fungeren als nieuwe antennes om hun signaal 500 maal te versterken. Publicatie op 24 februari in Angewandte Chemie.

Promotor: Prof.dr. H.V.J. Linnartz

Promotors: Prof.dr. E. Bouwman, Prof.dr. E. Drent