Publications de Berend Smit | EPFL Graph Search

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The invention is directed to a color-tunable emitter material comprising a crystal containing complexes of luminescent biomolecule-based ligands and metal ions and to a method for preparing the color-tunable emitter material. Furthermore, the invention rel ...

The synthesis of metal-organic frameworks (MOFs) is often complex and the desired structure is not always obtained. In this work, we report a methodology that uses a joint machine learning and experimental approach to optimize the synthesis conditions of A ...

The present invention relates to the removal of carbon dioxide from gases. More particularly, the invention relates to the use of metal-organic frameworks for a selective adsorption of carbon dioxide from a gas. Further, the invention relates to a method f ...

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...

A novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. We then demonstrate how an accurate prediction of methane deli ...

The invention relates to a method for degradation of plastic materials into terephthalic acid (TPA)and/or ethylene glycol and/or other monomers that form the plastic materials. ...

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

Access to metal-organic frameworks (MOFs) with enhanced me-chanical stability is key to their successful deployment in practical applications. However, the high porosity of the material often af-fects mechanical stability. In this article, to achieve highl ...

A strategy for enhancing the photocatalytic performance of MOF- based systems (MOF: metal-organic framework) is developed through the construction of MOF/MOF heterojunctions. The combination of MIL-167 with MIL-125-NH2 leads to the formation of MIL-167/MIL ...

A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodology relies on the simultaneous descr ...

Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over 500,000 predicted. This raises the question whether a new experimental or predicted s ...

Metal-organic frameworks (MOFs) have gained much attention as next-generation porous media for various applications, especially gas separation/storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner ...

Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time ...

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charg ...

Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to ident ...

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon ...

Developing algorithmic approaches for the rational design and discovery of materials can enable us to systematically find novel materials, which can have huge technological and social impact. However, such rational design requires a holistic perspective ov ...

The Materials Genome is in action: the molecular codes for millions of materials have been sequenced, predictive models have been developed, and now the challenge of hydrogen storage is targeted. Renewably generated hydrogen is an attractive transportation ...

Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal-organic frameworks (IRMOFs) exhibit true vapor-liquid phase equilibria where the effective critical point may be reduced by tuning ...

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

Berend Smit

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Color-tunable emitter material

Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

Selective adsorption of carbon dioxide by a metal-organic framework

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

Degradation of plastic materials into terephthalic acid (tpa), ethylene glycol and/or other monomers that form the plastic materials

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

Enhanced Visible-Light-Driven Hydrogen Production through MOF/MOF Heterojunctions

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

Understanding the diversity of the metal-organic framework ecosystem

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

AiiDAlab - an ecosystem for developing, executing, and sharing scientific workflows

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Common workflows for computing material properties using different quantum engines

The Role of Machine Learning in the Understanding and Design of Materials

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture