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In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C-6 olefin isomers, resulting from the use of different porous materials as cataly ...

Mesoporous metal-organic frameworks (MOFs) have been recognized as powerful platforms for drug delivery, especially for biomolecules. Unfortunately, the application of MOFs is restricted due to their relatively poor stability in aqueous media, which is cru ...

A thorough experimental and computational study has been carried out to elucidate the mechanistic reasons for the high volumetric uptake of methane in the metal-organic framework Cu-3(btc)(2) (btc(3-) = 1,3,5-benzenetricarboxylate; HKUST-1). Methane adsorp ...

Large amounts of data are generated in chemistry labs-nearly all instruments record data in a digital form, yet a considerable proportion is also captured non-digitally and reported in ways non-accessible to both humans and their computational agents. Chem ...

This work presents a recommendation system for metal-organic frameworks (MOFs) inspired by online content platforms. By leveraging the unsupervised Doc2Vec model trained on document-structured intrinsic MOF characteristics, the model embeds MOFs into a hig ...

Metal-Organic Framework (MOF)-derived TiO2, synthesised through the calcination of MIL-125-NH2, is investigated for its potential as a CO2 photoreduction catalyst. The effect of the reaction parameters: irradiance, temperature and partial pressure of water ...

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal–organic frameworks (MOFs). The fact that we have so many materials opens many exciting avenues but also create new challenges. We simply have too many ma ...

Metal-organic frameworks (MOFs) are promising materials for the photocatalytic H-2 evolution reaction (HER) from water. To find the optimal MOF for a photocatalytic HER, one has to consider many different factors. For example, studies have emphasized the i ...

Pyrene is one of the most widely investigated aromatic hydrocarbons given to its unique optical and electronic properties. Hence, pyrene-based ligands have been attractive for the synthesis of metal–organic frameworks (MOFs) in the last few years. In this ...

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

Experimental' measurements of the rate coefficient (k(app)) and apparent enthalpies and entropies of activation (Delta H-app arid Delta S-app) for alkane cracking catalyzed by acidic zeolites can be used to characterize the effects of zeolite structure and ...

The current generation of large language models (LLMs) has limited chemical knowledge. Recently, it has been shown that these LLMs can learn and predict chemical properties through fine-tuning. Using natural language to train machine learning models opens ...

Finding the best material for a specific application is the ultimate goal of materials discovery. However, there is also the reverse problem: when experimental groups discover a new material, they would like to know all the possible applications this mater ...

Covalent organic frameworks (COFs) are a class of advanced nanoporous polymeric materials which combine the crystallinity of metalorganic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). Lik ...

Porous metal-organic frameworks are a class of materials with great promise in gas separation and gas storage applications. Due to the high dimensional space of materials science and engineering, computational screening techniques have long been an importa ...

Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal–organic frameworks (MOFs). To aid disco ...

We examine the diffusion of methane in the metal organic frameworks M-2(dobdc) (M = Mg, Ni, Zn; dobdc(4-) = 2,5-diwddo-1,4-benzenedicarboxylate) as a function of methane loading through a combination of nuclear magnetic resonance and molecular dynamics sim ...

Metal‐organic frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic–organic crystalline materials offer an ideal platform to incorporate light‐harvesting and catalytic centers and th ...

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van derWaals dispersion-corre ...

Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. The mass deployment of nuclear energy as a low-emissions source requires the reprocessing of used nuclear fuel to recover fissile materials and mitigate r ...

Berend Smit

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Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Stability Assessment in Aqueous and Organic Solvents of Metal-Organic Framework PCN 333 Nanoparticles through a Combination of Physicochemical Characterization and Computational Simulations

Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2)

Making the collective knowledge of chemistry open and machine actionable

Deep learning-based recommendation system for metal-organic frameworks (MOFs)

Highly selective CO2 photoreduction to CO on MOF-derived TiO2

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks

Pyrene-based metal organic frameworks: from synthesis to applications

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites

Assessment of fine-tuned large language models for real-world chemistry and material science applications

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal-Organic Frameworks

Geometric landscapes for material discovery within energy–structure–function maps

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Metal-organic framework with optimally selective xenon adsorption and separation