Publications by Berend Smit | EPFL Graph Search

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Metal-organic frameworks (MOFs) exhibit promise as porous materials for carbon capture due to their design versatility and large pore sizes. The generic force fields (e.g., UFF and Dreiding) use one universal set of Lennard-Jones parameters for each elemen ...

The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the se ...

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bul ...

This Correspondence provides a brief commentary on a recent ACS Central Science article that identifies metal− organic frameworks for direct air capture and suggests that the recommended structures are artifacts of the methodology used. T he recent article ...

Metal-organic frameworks (MOFs) are a class of crystalline porous materials that exhibit a vast chemical space owing to their tunable molecular building blocks with diverse topologies. An unlimited number of MOFs can, in principle, be synthesized. Machine ...

The present invention concerns a photocatalytic system comprising or consisting of: a titanium-based metal-organic framework MOF based on or including a single ligand type or a plurality of different ligand types for generating photo-generated charge carri ...

Metal–organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability ha ...

A lanthanide-based metal-organic framework (MOF) named SION-2 displays strong and tuneable uniaxial negative thermal expansion (NTE). The coefficient of thermal expansion alpha(1) reaches -153(6) MK-1 between 100 and 340 K, which is the highest value repor ...

The incorporation of N,N'-dimethylethylenediamine into an expanded MOF-74 framework has yielded a material (mmen-Mg-2(dobpdc)) exhibiting "step-shaped" CO, adsorption isotherms. The coordination of mmen at the Mg open metal center is essential for the uniq ...

MOFChecker, a package for MOF duplicate detection, geometric and charge error checking, and structure correction. ...

Monte Carlo simulations are used to systematically investigate the effects of structural topology on the thermodynamics of n-alkanes adsorbed at Bronsted protons in zeolites having one-dimensional channel systems. In zeolites without cages, the enthalpy an ...

Berend Smit

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A Refined Set of Universal Force Field Parameters for Some Metal Nodes in Metal-Organic Frameworks

Bias free multiobjective active learning for materials design and discovery

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

Correspondence on “The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture”

A multi-modal pre-training transformer for universal transfer learning in metal-organic frameworks

Photocatalytic system comprising a titanium-based mof

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework

Introduction: Carbon Capture and Separation

Reply to "Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor"

Uncovering the Local Magnesium Environment in the Metal-Organic Framework Mg-2(dobpdc) Using Mg-25 NMR Spectroscopy

MOFChecker: a package for validating and correcting metal–organic framework (MOF) structures

Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

Energypolis: Chemistry for Energy

From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT

Anomalous effects of velocity rescaling algorithms: The flying ice cube effect revisted

Crossing the Valley of Death: A Holistic Approach to Assess the Potential of Sorbent-Based Carbon Capture Technologies

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Bronsted Protons in Zeolites at High Temperature

Exploring the Potential Landscape of Chemical Engineering Science