2498 search results for “ab initio molecular dynamics” in the Public website
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Ab initio molecular dynamics calculations on reactions of molecules with metal surfaces
Promotor: Prof.dr. G.J. Kroes
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Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas–Surface
The dissociative chemisorption of methane on metal surfaces is of fundamental and practical interest, being a rate-limiting step in the steam reforming process. The reaction is best modeled with quantum dynamics calculations, but these are currently not guaranteed to produce accurate results because…
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Infrared spectroscopy of astrophysically relevant hydrocarbons
This thesis is about the study of hydrocarbons via infrared spectroscopy.
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Quantum dynamics of dissociative chemisorption of CH4 on metal surfaces
The dissociation of CH4 into CH3 + H on a metal surface is the rate determining step in processes which produce hydrogen, such as steam reforming and catalytic partial oxidation. Ultimately, we want to study the dissociation of methane on Ni(111) and Pt(111) quantum mechanically while taking into account…
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Theoretical Chemistry
The main goal of the THEOR CHEM group, headed by Prof. Geert-Jan Kroes, is to achieve the ability to predict the outcome of chemical reactions involving hydrogen from first principles. This goal is important in almost all fields of chemistry and in many fields of physics.
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Towards a chemically accurate description of reactions on metal surfaces
How can we make make accurate predictions for reactions of molecules on metal surfaces?
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PhD Theses
A full overview of THEOR PhD theses.
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Ab Helversteijn
ICT Shared Service Centre
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Ab Glasbergen
Universitair Facilitair Bedrijf
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Ab de Jong
Faculty of Humanities
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Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss
Nonadiabatic energy transfer from the translational motion (T) of a molecule impinging on metal surface to the metal’s electrons may determine whether the molecule can lose enough energy to adsorb or react.
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Towards chemically accurate simulation of molecule-surface reactions
This perspective addresses four challenges facing theorists whose aim is to make quantitatively accurate predictions for reactions of molecules on metal surfaces, and suggests ways of meeting these challenges, focusing on dissociative chemisorption reactions of H2, N2, and CH4.
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Dynamic testing and excellence
Unfolding potential
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Molecular Physiology
Molecular Physiology is a research group at the Leiden Institute of Chemistry, headed by Prof. Mario van der Stelt. The research aim is to design, synthesize and apply new chemical tools to answer important biological and medical questions. We use activity-based protein profiling, assay development,…
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Strategy Dynamics
In the thesis the dynamics of strategies is studied from two perspectives.In the first part of the thesis strategies are considered to be opinions present in a community.
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Solvent effects in the electrocatalytic reactions of water
Koper
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Unspinning chromatin: molecular mechanisms of chromatin remodeling
How do you fit two meters of DNA in a tiny compartment and at the same time are able to access the right parts of it at the right times?
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Structure dependence of molecular reactions on surfaces
The research presented in this thesis makes use of small molecules (as H2 , D2 and O2 ) on well-defined single crystal surfaces (flat Pt(111), flat Cu(211) and curved Pt(111)) to elucidate the role of surface structure and degrees of freedom in the reactant in specific surface reactions.
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Molecular Science & Technology (BSc)
Chemistry is all around us: from nutrition and smartphones to medicine. The field is developing rapidly, as the world population continues to grow and resources become scarce. MST will educate you on the basics of working towards a clean and healthy world.
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Dynamic Testing and Cognitive Flexibility
In this thesis, dynamic testing principles were applied to examine young children's potential for learning. Our studies focused on the role of cognitive flexibility, to further increase our understanding of the cognitive processes involved in children's ability to learn from instruction and feedback,…
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Computerised Dynamic Testing
An assessment approach that tailors to children’s instructional needs
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Molecular Genetics and Biotechnology (MSc)
In the master’s specialisation Molecular Genetics and Biotechnology at Leiden University students are trained by experts in the areas of molecular biology, microbiology, plant genetics, cellular imaging, animal disease models, and various –omics technologies and the corresponding bioinformatics.
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Algorithms for the description of molecular sequences
Promotor: J.N. Kok, P.E. Slagboom Co-promotor: J.F.J. Laros
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Cellular Actin Dynamics
Actin Polymerization and Membrane Physics in Living Cells: Analysis of cell spreading mechanisms
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Intelligence, Dynamic testing and potential for learning
Can dynamic testing provide us with insight in children’s potential for learning?
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Hybrid zone dynamics in amphibians
Hybrid zones occur where two species meet and produce offspring (hybrids). Typically, hybrids show a considerable reduction in fitness. In this thesis two hybrid zones are treated.
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Dynamics of a β-lactamase
BlaC is the β-lactamase of Mycobacterium tuberculosis. We show that it can recover from inhibition by clavulanic acid and that phosphate helps it do so.
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Explorations of Water Oxidation Catalysis in Explicit Solvent
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.
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Pair configurations to molecular activity coefficients: PAC-MAC
This thesis provides an overview of the development of the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) model.
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Chaotic dynamics in N-body systems
Promotor: Prof.dr. S.F. Portegies Zwart, Co-promotor: D.C. Heggie
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Modeling energy conversion dynamics at interfaces
Chemical reactions go hand-in-hand with an energy exchange with the environment in which they take place. Surfaces offer a variety of energy dissipation channels, constituted by the nuclear and electronic degrees of freedom of the atoms at the interface. Aiming at an improved future harvesting of energy,…
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Modeling energy conversion dynamics at interfaces
Chemical reactions go hand-in-hand with an energy exchange with the environment in which they take place. Surfaces offer a variety of energy dissipation channels, constituted by the nuclear and electronic degrees of freedom of the atoms at the interface. Aiming at an improved future harvesting of energy,…
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Analysis and Dynamical Systems
The research of our group is centered around dynamical systems, functional analysis and their interplay.
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Dynamic Testing and Excellence
If gifted children are experts in using strategies, why do they experience problems with learning? Why do they underachieve?
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Dynamic Nuclear Polarization agents
Dynamic nuclear polarization with paramagnetic agents can enhance nuclear magnetic resonance signals by orders of magnitude. The mechanism of enhancement depends a.o. on the magnetic resonance properties of the agents used. Electron spin relaxation times at NMR relevant magnetic field/microwave frequencies,…
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Analysis and Dynamical Systems
The research of this programme is centered around dynamical systems, functional analysis, and their interplay.
- Probability, Operations, and Dynamics
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Ab de Jong new academic director of LIAS: ‘Feels like home’
Ab de Jong, professor of Comparative Religion, was appointed as the new the academic director of the Leiden Institute for Area Studies (LIAS) with effect from 1 September. We asked him about his plans for the future of the LIAS.
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Chromatin organisation & dynamics
The genomic DNA of every organism is organized and compacted in order to fit inside the cell. This is achieved by the joint action of numerous architectural proteins that aid in folding the genome. Genome folding is tightly interconnected with transcription, with genes in certain regions being silenced,…
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Random walks in dynamic random environments
Promotor: W.Th.F. den Hollander
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Doris Heinrich Lab (Biophysics of Cellular Dynamics)
This research group is interested in the physics of living cells, especially their cytoskeleton dynamics under defined external stimuli.
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Dynamical Gibbs-non-Gibbs transitions and Brownian percolation
Promotor: Prof.dr. W.Th.F. den Hollander, Co-promotor: R. Fernandez
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Spin dynamics in general relativity
Promotor: J.W. van Holten
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Dynamic Testing and Cognitive Flexibility
What is the relationship between outcomes of dynamic testing and cognitive flexibility in young children?
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Coherent dynamics in solar energy transduction
Promotor: Huub de Groot, Co-promotor: Francesco Buda
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liquid fuels : on heterogeneous electrocatalysts and heterogenized molecular catalysts
With the energy transition toward a renewable energy supply and a CO2-neutral economy, electrification of the energy system is rising in importance, which leads to the challenge of long-term storage of renewable electricity.
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Chromatin dynamics in single genes
John van Noort
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Atom addition reactions in interstellar ice - new pathways towards molecular complexity in space -
Promotor: Prof.dr. H.V.J. Linnartz, Co-Promotores: S. Ioppolo, H.M. Cuppen
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Dynamic biogeography – Hybrid zone movement
Does a moving hybrid zone leave a genomic footprint?
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Cell Wall Dynamics in Aspergillus niger
This functional genomics project aims at understanding the biology of the underlying mycelium differentiation and autolysis processes in much more detail.