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Berend Smit

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Publications associées (148)

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Metal-organic framework with optimally selective xenon adsorption and separation

Berend Smit

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 ...

Nature Publishing Group2016

Metal-organic framework-based oxygen carriers with antioxidant activity resulting from the incorporation of gold nanozymes

Berend Smit, Emad Oveisi, Nency Patricio Domingues

Blood transfusions are a life-saving procedure since they can preserve the body's oxygen levels in patients suffering from acute trauma, undergoing surgery, receiving chemotherapy or affected by severe blood disorders. Due to the central role of hemoglobin ...

ROYAL SOC CHEMISTRY2023

Quantifying similarity of pore-geometry in nanoporous materials

Berend Smit, Kathryn Hess Bellwald, Senja Dominique Barthel, Yongjin Lee

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by orders of magnitud ...

Nature Publishing Group2017

A hybrid absorption-adsorption method to efficiently capture carbon

Berend Smit, Jin Wang, Xiaoqi Zhang

Removal of carbon dioxide is an essential step in many energy-related processes. Here we report a novel slurry concept that combines specific advantages of metal-organic frameworks, ion liquids, amines and membranes by suspending zeolitic imidazolate frame ...

Nature Publishing Group2014

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Berend Smit, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero, Beatriz Bueno Mouriño

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

WILEY-V C H VERLAG GMBH2023

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

2019

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Berend Smit, Kyriakos Stylianou, Pascal Alexander Schouwink, Seyedmohamad Moosavi, Christopher Patrick Ireland, Andrzej Gladysiak, Arunraj Chidambaram, Peter George Boyd

Limiting the increase of CO2 in the atmosphere is one of the largest challenges of our generation(1). Because carbon capture and storage is one of the few viable technologies that can mitigate current CO2 emissions(2), much effort is focused on developing ...

2019

Multilevel screening of computation-ready, experimental metal-organic frameworks for natural gas purification

Yi Zhang, Berend Smit, Zhi Li

In this study, traditional Monte Carlo simulation and density functional theory-based structural optimization methods were combined to screen computation-ready experimental metal-organic framework (MOF) database for the application of natural gas purificat ...

WILEY2021

Pre-transition effects mediate forces of assembly between transmembrane proteins

Berend Smit

We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. This force is a pre-transition (or pre-melting) effect for the first-order transition between ordered and disordered phases in the m ...

Elife Sciences Publications Ltd2016

Computational development of the nanoporous materials genome

Berend Smit, Peter George Boyd, Yongjin Lee

There is currently a push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal-organic frameworks and other related crystalline porous materials are not immune to this phenomenon, as evidenced by the proliferation ...

Nature Publishing Group2017

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Berend Smit, Alfredo Pasquarello, Kyriakos Stylianou, Francesco Ambrosio, Gloria Capano, Stavroula Kampouri

The photo-active MIL-125 and MIL-125-NH2 metal-organic frameworks (MOFs), despite having a very similar crystalline structure, exhibit different optical behaviors. Luminescence in MIL-125 decays in about 1 ns, while for its amino counterpart, the lifetime ...

2020

Toward smart carbon capture with machine learning

Berend Smit, Seyedmohamad Moosavi

Machine learning (ML) is emerging as a powerful approach that has recently shown potential to affect various frontiers of carbon capture, a key interim technology to assist in the mitigation of climate change. In this perspective, we reveal how ML implemen ...

ELSEVIER2021

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

Berend Smit, Philippe Schwaller, Kevin Maik Jablonka, Sauradeep Majumdar, Joren Jozef M. Van Herck, Xiaoqi Zhang, Andres Camilo Marulanda Bran

Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronic ...

Royal Soc Chemistry2023

Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning

Berend Smit, Sauradeep Majumdar, Xiaoqi Zhang

The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the e ...

Royal Soc Chemistry2024

Can Metal–Organic Frameworks Be Used for Cannabis Breathalyzers?

Yifei Liu, Berend Smit, Daniele Ongari

Δ9-Tetrahydrocannabinol (THC) is the principal psychoactive component of cannabis, and there is an urgent need to build low-cost and portable devices that can detect its presence from breath. Similarly to alcohol detectors, these tools can be used by law e ...

2019

Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks

Berend Smit, Christopher Patrick Ireland, Fatmah Ebrahim, Olga Syzgantseva

Targeted modification of electronic structure is an important step in the optimization of metal–organic frameworks (MOFs) for photovoltaic, sensing, and photocatalytic applications. The key parameters to be controlled include the band gap, the absolute ene ...

2019

Leveraging large language models for predictive chemistry

Berend Smit, Philippe Schwaller, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero

Machine learning has transformed many fields and has recently found applications in chemistry and materials science. The small datasets commonly found in chemistry sparked the development of sophisticated machine learning approaches that incorporate chemic ...

Nature Portfolio2024

SELFIES and the future of molecular string representations

Berend Smit, Philippe Schwaller, Kevin Maik Jablonka

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the ...

ELSEVIER2022

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

Berend Smit

Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metalorganic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small ...

American Chemical Society2015

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

Berend Smit

Carbon capture & sequestration (CCS) could reduce CO2 emissions from large fossil-fuel power plants on the short term, but the high energy penalty of the process hinders its industrial deployment. Moreover, the utility of nanoporous materials, known to be ...

Royal Society of Chemistry2015