818 search results for “density functional theory” in the Public website

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.

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).

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.

Density functional theory is an accurate predictor for variation with geometry of barriers for reactions on metals
A semiempirical version of the specific reaction parameter approach to density functional theory (SRPDFT) has been remarkably successful at predicting dissociative chemisorption probability vs. incidence energy curves for reactions on metal surfaces. New quantum Monte Carlo (QMC) calculations on the…

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.

Francesco Buda
Science

Hydrogen dissociation on metal surfaces
Promotor: G. J. Kroes

Jörg Meyer
Science

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 firstprinciples methods such as density functional theory.

Egidius Smeets
Science

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.

Strings and AdS/CFT at finite density
Promotor: Prof.dr. J. Zaanen, A. Parnachev

Global Fields and Their Lfunctions
Artin Lfunctions associated to continuous representations of the absolute Galois group G_K of a global field K capture a lot of information about G_K as well as arithmetic properties of K.

Ab initio molecular dynamics calculations on reactions of molecules with metal surfaces
Promotor: Prof.dr. G.J. Kroes

Functional projections in analytic languages
The ultimate aim of the project is to find out whether there are such things as

On the randommatrix theory of Majorana fermions in topological superconductors
The thesis mainly contributes to the characterization of Majorana fermions as they appear in the Condensed Matter context.

Probability theory
The research programme Probability Theory focuses on probability theory and on operations research.

Theory
Many important topics in computer science, such as the correctness of software, the efficiency of algorithms and the modeling of complicated systems, depend on sound theoretical underpinnings. In the Theory group, we study these fundamental building blocks and develop verification methods to prove system…

Theory
Many important topics in computer science, such as the correctness of software, the efficiency of algorithms and the modeling of complicated systems, depend on sound theoretical underpinnings. In the Theory group, we study these fundamental building blocks and develop verification methods to prove system…

Deciphering fermionic matter: from holography to field theory
Promotor: K.E. Schalm, Copromotor: S.S. Lee

Concrete arithmetic between geometry and number theory
Bruin

Algebra, Geometry and Number Theory
The research of the Algebra, Geometry and Number Theory programme ranges from fundamental mathematical theory to algorithms and applications.

Key Issues in Historical Theory
This book addresses the definition of history and how people are influenced by it.

Attacks on hash functions and applications
Promotores: R. Cramer, A.K. Lenstra, CoPromotor: B.M.M. de Weger

Mersenne primes and class field theory
Promotor: H.W. Lenstra, Jr., Copromotor: B. de Smit
 Diplomatic Theory

Chemical functionalization of the graphene surface for electrical and electrochemical sensing application
Advanced sensing techniques require graphene with high quality and wellcontrolled surface chemistry.

Dedicated functional assays
This page is under construction.

Our functional assays
This page is under construction.

Kummer theory for commutative algebraic groups
This dissertation is a collection of four research articles devoted to the study of Kummer theory for commutative algebraic groups.

Satellite remote sensing of plant functional diversity
Biodiversity enables ecosystems to thrive through the synergy of functional differences among organisms. While human wellbeing strongly depends on biodiversitydriven ecosystem services, human actions are also at the root of current unprecedented biodiversity declines.

Modular curves, Arakelov theory, algorithmic applications
Promotor: S.J. Edixhoven, Copromotor: R.S. de Jong

Primitivism and architectural theory
Subproject of

Profinite groups with a rational probabilistic zeta function
Promotores: H.W. Lenstra, A. Lucchini

Topic: Movement and mental functions
Our ability to learn and control movements is essential for engaging in goaldirected behaviour. From buttoning your shirt and driving a car, to cooking dinner and brushing your teeth  our actions in daily life rely on this ability.

Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)
Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis.
 2020 – Jörg Meyer

Algebra, Geometry and Number Theory
The research of the Algebra, Geometry and Number Theory cluster tries to bridge the gap between abstract theory and the world of algorithms and applications.

The Death of Archaeological Theory
The Death of Archaeological Theory, edited by John Bintliff and Mark Pearce, addresses the provocative subject of whether it is time to discount the burden of somewhat dogmatic theory and ideology that has built up over the last 25 years.

PhD Theses
A full overview of THEOR PhD theses.

Regulators of integrin α6β4 function
This thesis describes our search to identify and understand possible regulatory mechanisms of integrin α6β4 in cellmatrix adhesion and intracelular signaling.

Faster number theory, safer cryptography
Developing a method to simplify polynomials in complex curves

Lightactivatable metallodrugs and metalfunctionalized liposomes
Metalcontaining molecules combine geometrical features and a reactivity that are inherently different from that of organic molecules. My research focuses on lightactivatable metalbased anticancer drugs and metalfunctionalized liposomes. Light is a very selective way to activate photosensitive drugs…

Theorie van fermionpariteitomkeringen in supergeleiders
Majorana meets a mermaid

Symmetric Diophantine approximation over function fields
Promotor: Prof.dr. P. Stevenhagen, CoPromotor: Dr. J.H. Evertse

Ecological functioning of bacterial chitinases in soil
Promotores: Prof.dr. H. van Veen & Prof.dr. W. de Boer (Wageningen University)

Physics implications of shape on biological function
Shape and biological function are tightly connected. Physical descriptions are used to connect the shape of a biological system with its function.

Assemblage and functioning of bacterial communities in soil and rhizosphere
Promotores: J.A.van Veen, P.L.G.Klinkhamer. Copromotor: E.E.Kuramae

Discrete tomography for integervalued functions
Promotor: S.J. Edixhoven, Copromotor: K.J. Batenburg

Algebra, Geometry and Number Theory (MSc)
The master’s specialisation Algebra, Geometry and Number Theory at Leiden University is aimed at students who wish to acquire a profound knowledge of one of the areas within pure mathematics. There is a strong theme dealing with algebra and number theory as well as a strong theme dealing with topology…