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Berend Smit

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Publications associées (148)

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Metal organic frameworks and methods for using thereof

Paul Joseph Dyson, Berend Smit, Kyriakos Stylianou, Ngoc Tú Nguyên, Fatmah Ebrahim, Serhii Shyshkanov

The invention features metal-organic frameworks (MOFs) having a crystalline lattice comprising metallic nodes and organic ligands, wherein each organic ligand comprises a Lewis acidic or basic centre bound to N conjugated systems, wherein N is comprised be ...

2020

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Berend Smit

Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure-property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in th ...

American Chemical Society2015

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Berend Smit, Kevin Maik Jablonka, Daniele Ongari

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019

Taking lanthanides out of isolation: tuning the optical properties of metal-organic frameworks

Berend Smit, Kevin Sivula, Kyriakos Stylianou, Nestor Guijarro Carratala, Christopher Patrick Ireland, Gloria Capano, Andrzej Gladysiak, Maria Fumanal Quintana, Stavroula Kampouri, Muhammad Aiman Bin Rahmanudin Hamdan, Samantha Lynn Anderson, Davide Tiana

Metal organic frameworks (MOFs) are increasingly used in applications that rely on the optical and electronic properties of these materials. These applications require a fundamental understanding on how the structure of these materials, and in particular t ...

2020

How to Decarbonize Our Energy Systems: Process-Informed Design of New Materials for Carbon Capture

Berend Smit

Decarbonisation from a variety of industrial and power emission sectors highlights a marked need for capture technologies that can be optimized for different CO2 sources and integrated into an equally diverse range of applications of captured CO2 as a feed ...

WILEY-V C H VERLAG GMBH2023

Tandem Hydroformylation-Aldol Condensation Reaction Enabled by Zn-MOF-74

Berend Smit, Daniele Ongari

The tandem hydroformylation-aldol condensation (tandem HF-AC) reaction offers an efficient synthetic route to the synthesis of industrially relevant products. The addition of Zn-MOF-74 to the cobalt-catalyzed hydroformylation of 1-hexene enables tandem HF- ...

WILEY-V C H VERLAG GMBH2023

Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active in-situ Generated Copper Nanoparticles

Berend Smit, Mounir Driss Mensi, Kyriakos Stylianou, Christopher Patrick Ireland, Ngoc Tú Nguyên, Fatma Pelin Uran

Metal nanoparticles (NPs) are usually stabilized by a capping agent, a surfactant, or a support material, to maintain their integrity. However, these strategies can impact their intrinsic catalytic activity. Here, we demonstrate that the in-situ formation ...

Wiley-VCH Verlag2020

Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

Henglu Xu, Raffaela Cabriolu, Berend Smit

If one carries out a molecular simulation ofNparticlesusing periodic boundary conditions, linear momentum is conserved,and hence, the number of degrees of freedom is set to 3N-3. Inmost programs, this number of degrees of freedom is the defaultsetting. How ...

AMER CHEMICAL SOC2022

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Berend Smit, Daniele Ongari, Davide Tiana

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore bee ...

American Chemical Society2017

Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

Berend Smit

The Materials Genome Approach (MGA) aims to accelerate development of new materials by incorporating computational and data-driven approaches to reduce the cost of identification of optimal structures for a given application. Here, we use the MGA to guide ...

Amer Chemical Soc2014

Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances

Mohammad Khaja Nazeeruddin, Berend Smit, Giulia Grancini, Albertus Adrian Sutanto, Inés Garcia Benito, Valentin Ianis Emmanuel Queloz, Olga Syzgantseva

Cation compositional engineering has revealed a powerful design tool to manipulate the perovskite structural and optoelectronic characteristics with a tremendous impact on device performances. Tuning the bandgap by cation and anion compositional mixing, fo ...

2018

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Berend Smit, Peter George Boyd

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

2017

Screening Materials Relevant for Energy Technologies

Berend Smit

In this short review, some recent advances are discussed in the development of computational techniques to perform large-scale screening of materials for energy-related applications. We focus on carbon capture and methane storage in different classes of na ...

Schweizerische Chemische Gesellschaft2015

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Berend Smit, Seyedmohamad Moosavi, Kevin Maik Jablonka, Daniele Ongari, Sauradeep Majumdar

By combining metal nodes and organic linkers, an infinite number of metal organic frameworks (MOFs) can be designed in silico. Therefore, when making new databases of such hypothetical MOFs, we need to ensure that they not only contribute toward the growth ...

AMER CHEMICAL SOC2021

Toward Superior Hydroisomerization Catalysts through Thermodynamic Optimization

Berend Smit

The need to reduce the lifecycle greenhouse gas emissions of fuels and lubricants has renewed interest in hydroisomerization processes. Here it is shown how recognizing the signature of individual alkane hydrocracking pathways enables delineating changes t ...

AMER CHEMICAL SOC2023

High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas

Berend Smit

With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well an adsorbent performs the separation of CH4 and CO2, and we then use this metr ...

Royal Soc Chemistry2016

A holistic platform for accelerating sorbent-based carbon capture

Berend Smit, Seyedmohamad Moosavi, Kevin Maik Jablonka, Elias Moubarak, Joren Jozef M. Van Herck

Reducing carbon dioxide (CO2) emissions urgently requires the large-scale deployment of carbon-capture technologies. These technologies must separate CO2 from various sources and deliver it to different sinks1,2. The quest for optimal solutions for specifi ...

2024

A novel PEG-mediated approach to entrap hemoglobin (Hb) within ZIF-8 nanoparticles: Balancing crystalline structure, Hb content and functionality

Berend Smit

Hemoglobin (Hb)-based oxygen carriers are investigated as a potential alternative or supplement to regular blood transfusions, particularly in critical and life-threatening scenarios. These include situations like severe trauma in remote areas, battlefield ...

2024

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Nonuniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry

Berend Smit, Emad Oveisi, Natalia Gasilova, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero, Elias Moubarak, Nency Patricio Domingues, Sauradeep Majumdar, Balázs Álmos Novotny

Homochiral metal-organic frameworks (MOFs) are exceptional media for heterogeneous enantiodifferentiation processes. Modifying available achiral structure-bearing MOF scaffolds is a preferred method to extend this class of materials. Reported postsynthetic ...

AMER CHEMICAL SOC2025