1,368 search results for “computational chemistry” in the Public website
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New quantum computer design to predict molecule properties
The standard approach to build a quantum computer with Majoranas as building blocks is to convert them into qubits. However, a promising application of quantum computing—quantum chemistry—would require these qubits to be converted again into so-called fermions. Physicists from Leiden and Delft suggest…
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Computer Science and Science Communication & Society (MSc)
The master’s specialisation Computer Science and Science Communication and Society at Leiden University bridges the gap between experts and the public by combining high quality research in computer science with extensive training in science communication.
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Secure Multiparty Computation and Secret Sharing
The first book ever on information-theoretically secure multiparty computation
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On the computation of norm residue symbols
An algorithm is discussed to compute the exponential representation of principal units in a finite extension field F of the p-adic rationals.
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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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Image-based Computational Biology
In this research group, led by Dr. Joost Beltman, the aim is to employ mathematical and computational dynamical modelling approaches in order to quantitatively and mechanistically understand the dynamical behaviour and regulation of intracellular networks of genes, proteins and metabolites as well as…
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Leiden Institute of Advanced Computer Science
Digital technology is changing academia and society at lightning speed. LIACS is in the midst of this with groundbreaking research into data processing and artificial intelligence (AI). It conducts a unique combination of fundamental and applied research into major issues facing academia and society…
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Lies Bouwman
Science
bouwman@lic.leidenuniv.nl | +31 71 527 4550
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Synthetic, Physical and Computational Chemistry of Propeller-shaped Polycyclic Aromatic Hydrocarbons
PhD defence
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A supramolecular chemistry approach for potentiating live attenuated whole-organism vaccines
PhD defence
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Leiden Embedded & Real-time Computing (LERC)
Leiden Embedded & Real-time Computing (LERC) is an expert lab and leader in advanced research on embedded and real-time systems and software. The main mission of LERC is by its research to contribute in a highly innovative way to the system-level design of embedded and cyber-physical systems and software…
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Explicit computations with modular Galois representations
Promotor: S.J. Edixhoven
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Postdoc Automated Reasoning in Quantum Computing (0.8-1.0 FTE)
Science, Leiden Institute of Advanced Computer Science (LIACS)
- Leiden Institute of Advanced Computer Science
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Bridging the gap between physics and chemistry in early stages of star formation
A dense region of a gaseous and dusty cloud collapses to form a protostar surrounded by a disk and an envelope. This thesis uses both observations and models to study physical and chemical conditions of these protostellar systems which are likely where planets start to form.
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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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A promising marriage between Siemens and Leiden spin-off Culgi
Siemens recently took over the Leiden software company Culgi, founded by professor and inventor J.G.E.M. (Hans) Fraaije. We spoke to him about the algorithm that made him successful, the role of a university in our society and his ambitions at Siemens. ‘I was looking for Siemens, and they were looking…
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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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Segments and rules: a comparative study into the computational mechanisms underlying language acquisition
In this project we study the properties of statistical- and rule-learning mechanisms in relation to the acquisition and evolution of language. We ask to what extent these mechanisms are unique to humans - or to human language - by comparing the acquisition of vocal structure in two species: humans (infants)…
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Major Expansion Leiden Quantum Computing
The 18.8 million euro NWO Zwaartekracht grant for quantum software which Amsterdam, Delft and Leiden landed collectively, means for Leiden University among others the appointment of two new permanent scientific staff members, who will each form their own research group, divided among Computer Science,…
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A piece of the Universe in the computer
Simulations of galaxies help researchers understand astronomical observations better. The EAGLE simulation, a large project in which Leiden astronomers play a leading role, shows the evolution of the Universe, from just after the Big Bang to the present day.
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Quantum computation with Majorana zero modes in superconducting circuits
Promotor: C.W.J. Beenakker, Co-Promotor: A.R. Akhmerov
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Non-Abelian metamaterials: emergent computing and memory
In the traditional theory of linear elasticity, superposition dictates that the response of a material does not depend on the sequence of the applied mechanical actuations.
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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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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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Alexander Kros
Science
a.kros@chem.leidenuniv.nl | +31 71 527 4234
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Towards High Performance and Efficient Brain Computer Interface Character Speller: Convolutional Neural Network based Methods
A P300-based Brain Computer Interface character speller, also known as P300 speller, has been an important communication pathway, under extensive research, for people who lose motor ability, such as patients with Amyotrophic Lateral Sclerosis or spinal-cord injury because a P300 speller allows human-beings…
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ECOLE: Experience-based COmputation: Learning to optimisE
Researchers of the Leiden Institute of Advanced Computer Science (LIACS) will develop a training programme the next generation of early stage researchers (ESRs). During a four years project they will be trained to approach industrial challenges in a holistic manner by developing solutions in an automotive…
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Multiple Paths. Towards a Performance Practice in Computer Music
This thesis proposes multiple paths towards the development of a performance practice in Computer Music.
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Scientific computing for Drug Discovery in Python and/or R
Data analysis with Python and R are rapidly becoming essential skills for modern scientists. Therefore, we are offering courses to develop your scientific computing skills. Those courses are optional for LACDR PhD candidates.
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Finding unique drug structures with artificial intelligence and chemistry
In the search for new medicines against diseases such as cancer, a Leiden team has developed a new workflow. This approach combines artificial intelligence (AI) with molecular modelling and is suitable for finding unknown and innovative drug structures, the researchers proved.
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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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Fuzzy systems and unsupervised computing: exploration of applications in biology
In this thesis we will explore the use of fuzzy systems theory for applications in bioinformatics.
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Reconstruction and Computational Modelling for Inherited Metabolic Diseases
Accelerating the diagnosis and personalising the management of inherited metabolic diseases.
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Holger Hoos
Science
h.h.hoos@liacs.leidenuniv.nl | +31 71 527 5777
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Stephan Raaijmakers
Faculty of Humanities
s.a.raaijmakers@hum.leidenuniv.nl | +31 71 527 2727
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Eleftheria Makri
Science
e.makri@liacs.leidenuniv.nl | +31 71 527 2727
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Kristian Rietveld
Science
k.f.d.rietveld@liacs.leidenuniv.nl | +31 71 527 7038
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Celia Fonseca Guerra appointed as Professor of Applied Theoretical Chemistry
Since February 1st, 2017 Célia Fonseca Guerra is appointed as professor at the LIC with a chair in applied theoretical chemistry. She will be a member of the Theoretical Chemistry group. Her research interests are related to bioinorganic chemistry and catalysis and her appointment at the LIC will strengthen…
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A computational tool that will transform bacterial genome analysis
Whether a microbe is beneficial or harmful to a plant can now be predicted with high accuracy thanks to bacLIFE. This bioinformatic tool with an intuitive interface makes it much easier to unlock the secrets of bacterial genomes. A group of Leiden biologists presented it in Nature Communications.
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Marie-Jetta den Otter
ICLON
m.den.otter@iclon.leidenuniv.nl | +31 71 527 1672
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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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Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis for practical reasons, and for achieving an understanding of the wealth of experimental information that exists for this…
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Nonparametric Bayes for high-dimensional models: contraction, credible sets, computations
Nonparametric Bayes for high-dimensional models: contraction, credible sets, computations
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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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Agnes Schneider
Faculteit Archeologie
a.schneider@arch.leidenuniv.nl | +31 71 527 2727
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Fan Zhang
Science
f.zhang@cml.leidenuniv.nl | +31 71 527 5615
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Handbook of Natural Computing
Natural Computing is the field of research that investigates both human-designed computing inspired by nature and computing taking place in nature, i.e., it investigates models and computational techniques inspired by nature and also it investigates phenomena taking place in nature in terms of information…
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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.