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Media

PhD students and postdocs present their work to Prof. Alexandre Tkatchenko from Center for Molecular Modeling on Vimeo.

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion from Center for Molecular Modeling on Vimeo.

Methylation of benzene by 2 methanol molecules in H-SSZ-24 at 350 °C from Center for Molecular Modeling on Vimeo.

The active site for methanol conversion becomes mobile at realistic operating conditions from Center for Molecular Modeling on Vimeo.

Concerted methylation of benzene by methanol in ZSM-5. The results were obtained with advanced molecular simulations from Center for Molecular Modeling on Vimeo.

Breathing behavior of Metal-Organic-Framework MIL-53 from Center for Molecular Modeling on Vimeo.

Overview of the structure of Metal-Organic-Framework MIL-53 from Center for Molecular Modeling on Vimeo.

Carbon capture turned upside down. Competitive adsorption of CO2 and water at 400K from Center for Molecular Modeling on Vimeo.

pH sensitive dyes: ethyl orange in water from Center for Molecular Modeling on Vimeo.

Covers

Synergistic Effects in the Activity of Nano-Transition-Metal clusters Pt12M (M = Ir, Ru or Rh) for NO dissociation
How Reproducible are Surface Areas Calculated from the BET Equation?
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Towards modeling spatiotemporal processes in metal–organic frameworks
High-rate nanofluidic energy absorption in porous zeolitic frameworks
Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study
Metal-organic and covalent organic frameworks as single-site catalysts
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
Advances in theory and their application within the field of zeolite chemistry
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
Vanadium Metal-Organic Frameworks: Structures and Applications
Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations
Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations
Cluster or periodic, static or dynamic - the challenge of calculating the g tensor of the solid-state glycine radical
Competitive Reactions of Organophosphorus Radicals on Coke Surfaces
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34
Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone
The effect of confined space on the growth of naphthalenic species in an H-SSZ-13 catalyst: a molecular modeling study
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments
A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment

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