1,473 search results for “computational chemistry” in the Public 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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Optimization of quantum algorithms for near-term quantum computers
This thesis covers several aspects of quantum algorithms for near-term quantum computers and its applications to quantum chemistry and material science.
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Chemistry
Are you thinking about studying Chemistry? Learn more and watch the videos.
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Chemistry
PhD candidates carry out a programme of independent research and additional (limited) course work, culminating in production of a PhD thesis in typically 4 years.
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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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Chemistry (MSc)
As a student in the MSc Chemistry programme offered by the Leiden Institute of Chemistry (LIC) you will focus your studies on one of the two main research areas of the LIC. Students in the research area Chemical Biology will study fundamental biological and biomedical problems to understand physiological…
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PhD student in organic chemistry / carbohydrate chemistry
Science, Leiden Institute of Chemistry (LIC)
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Computational Drug Discovery
Research in this group, headed by Gerard van Westen, focusses on computational methods integrated in different parts of the drug discovery process. More specifically, topics include innovative treatments for cancer, selectivity modeling, translational research, allosteric modulation, drug resistance…
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Theoretical Chemistry
The main goal of the THEOR CHEM group, headed by Prof. Geert-Jan Kroes, is to characterize, and to accurately predict the outcome of chemical reactions at gas-solid and liquid-solid interfaces. Here the solid surface is typically a metal or an ice surface. These goals are important to many areas in…
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Natural computing
Research in the natural computing group covers theoretical foundations, the development of new algorithms, and interdisciplinary applications of natural computing methods.
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Biophysical Organic Chemistry
The long term goal of the Biophysical Organic Chemistry/SSNMR group, headed by Prof. Huub de Groot, is to reach an understanding of structure, dynamics and functional mechanisms of membrane proteins and self-organized biological assemblies and to translate this knowledge into new concepts for nano-devices,…
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Leiden Institute of Chemistry
The Leiden Institute of Chemistry (LIC) is the basis for research and collaborations of the Leiden chemistry groups. Chemistry is the central science enabling a healthy future in a sustainable society. Chemistry researchers at Leiden University take a fundamental approach in finding tailored solutions…
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Research schools in chemistry
The Leiden Institute of Chemistry actively participates in several national research schools for MSc and PhD students. These schools are consortia that stimulate collaboration between research groups of the different participating Dutch universities. The research schools also offer advanced training…
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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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Peptide amphiphiles and their use in supramolecular chemistry
Promotor: J.G.E.M.Fraaije, Co-promotor: A. Kros
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Francesco Buda
Science
f.buda@lic.leidenuniv.nl | +31 71 527 5723
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Biophysical Structural Chemistry
Research within our group revolves around the atomic structures of large bio-molecules and their complexes.
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Supramolecular & Biomaterials Chemistry
The Supramolecular & Biomaterials Chemistry group comprises the PIs Alexander Kros, Roxanne Kieltyka, Gregory Schneider and Sander Wezenberg, and is active in the field of self-assembly of amphiphilic peptides and applying them in supramolecular chemistry.
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Shell works with Leiden and VU researchers on quantum computer algorithms for chemistry
Shell cooperates with theoretical physicists and chemists of Leiden University to research how quantum computer algorithms can help simulate complex molecules.
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Leiden Institute of Chemistry
The chemical industry must continue to innovate for a more sustainable, healthier society. The reseachers from the Leiden Institute of Chemistry (LIC) contribute by applying their knowledge to themes such as sustainability, energy and health.
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Medicinal Chemistry
The mission in this research group, headed by Ad IJzerman, is to design and synthesize novel and better ligands for drug targets. Drug discovery is a lengthy but inspiring adventure. It is often an interplay between academic institutes and pharmaceutical industry, in which scientists at university develop…
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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.
- Leiden Institute of Chemistry
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Catalysis and Surface Chemistry
In the Catalysis and Surface Chemistry group, we investigate how catalysis works on the molecular level. The group is divided in six subgroups, focusing on different aspects of heterogeneous catalysis, homogeneous catalysis and electrocatalysis.
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Natural Computing
Research in the natural computing cluster covers theoretical foundations, the development of new algorithms, and interdisciplinary applications of natural computing methods.
- Teaching Chemistry (MSc)
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Scrum in secondary chemistry education
This thesis explored the question whether Scrum methodology might function as an appropriate scaffold to enhance students’ learning and to support teachers in context-based secondary chemistry education.
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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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Postdoctoral researcher in Supramolecular Chemistry
Science, Leiden Institute of Chemistry (LIC)
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Cum laude physicist Tom O’Brien to research quantum chemistry by quantum computers
With defending his thesis ‘Applications of topology to Weyl semimetals and quantum computing’, the Leiden theoretical physicist Tom O'Brien has gained the rare 'cum laude' qualification. The freshly minted PhD has started a five year research programme on quantum algorithms for quantum chemistry, funded…
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Computer Science
Computational thinking, programming, and algorithms form the basic of many of the things that are shaping our world, the way we work, interact, organize ourselves, and even spend our free time with social networks, streaming media, and games. And this transformation is far from being complete, it is…
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Computational facilities
Beowulf clusters looking for new frontiers.
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Supramolecular and Biomaterials Chemistry
Alexander Kros studies supramolecular systems in a biological environment. The unifying theme between the projects in my lab is specific molecular recognition, i.e. the intermolecular interaction between complementary molecules with high affinity and selectivity. Studying, imitating and dissecting processes…
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Applications of topology to Weyl semimetals and quantum computing
This thesis covers various applications of topology in condensed matter physics and quantum information.
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Computer Systems, Imagery & media
The Computer Systems, Imagery & media (CSI) research programme performs research on methods and techniques for the design, implementation and application of advanced computer systems, in particular parallel, distributed and embedded computer systems.
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Chemistry between stars and planets
In the large gas clouds between the stars, chemical reactions take place under extreme conditions, giving rise to both small molecules, such as water and common salt, as well as large complex molecules that can serve as the building blocks of life. This is known as astrochemistry and it is something…
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PhD candidate in synthetic polymer chemistry
Science, Leiden Academic Centre for Drug Research (LACDR)
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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.
- Centre for Computational Life Sciences (CCLS)
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Unlocking the chemistry of the heavens
How are the building blocks of life formed?
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demonstration experiments on the quality of the micro-macro thinking of chemistry students
Demonstration experiments are a potentially powerful instrument to improve the micro-macro thinking of students in secondary education. Therefore we want to design a practical and generative approach to assist teachers to develop lessons with a demonstration experiment.
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NExt ApplicationS of Quantum Computing (NEASQC)
The NEASQC project brings together academic experts and industrial end-users to investigate and develop a new breed of Quantum-enabled applications that can take advantage of NISQ (Noise Intermediate-Scale Quantum) systems in the near future. NEASQC is use-case driven, addressing practical problems…
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The quantum computer
The worldwide race to the quantum computer is in full swing. This computer can take on computing tasks that we can only dream of today, such as finding proteins that can be used as medicines in seconds flat. Leiden physicists have discovered how the Majorana particle can be used as a building block…
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Computational linguistics
Computational linguistics uses computational methods to help answer linguistics questions across a variety of topics.
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This is how a channel is formed between two organelles
The channel through which two cell components exchange material appears to form at the edge of their contact surface, and not in the middle. This was discovered by the Leiden physical chemists Jelger Risselada and Edgar Blokhuis together with researchers from the University of Lausanne in Switzerland.…
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Computer programming
We see computer programming as an essential skill. It enables you to be self-sufficient in building tools, processing data, visualizing research output, communicating research results, etc. Moreover, it empowers you to make beautiful things.
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Algorithm selection and configuration for Noisy Intermediate Scale Quantum methods for industrial applications
Quantum hardware comes with a different computing paradigm and new ways to tackle applications. Much effort has to be put into understanding how to leverage this technology to give real-world advantages in areas of interest for industries such as combinatorial optimization or machine learning.
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Computer Committee
Task of the Computer Committee is to give advice, possibly unsolicited, on ICT matters to the Management Team of LIACS. This includes advice on ICT related policies of the faculty and university, procurement of computer and other machinery, and system administration.