Publications de Berend Smit | EPFL Graph Search

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

Seyedmohamad Moosavi, Berend Smit, Elias Moubarak, Kevin Maik Jablonka

Elsevier BV2025

Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Emad Oveisi, Berend Smit, Wendy Lee Queen, Christopher Patrick Ireland, Pascal Alexander Schouwink, Fatma Pelin Uran, Elias Moubarak, Andres Adolfo Ortega Guerrero, Miriam Jasmin Pougin, Jordi Espin Marti, Yutao Li

Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among t ...

NATURE PORTFOLIO2025

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

Berend Smit

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 ...

American Chemical Society (ACS)2025

Nonuniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry

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

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

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

Berend Smit, Elias Moubarak, Kevin Maik Jablonka, Yutao Li

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

Royal Society of Chemistry (RSC)2025

Anisotropic node distortions in amorphous MOFs: Low-valent Zr sites as catalytic hotspots

Emad Oveisi, Berend Smit, Wendy Lee Queen, Kumar Varoon Agrawal, Vikram Vinayak Karve, Andres Adolfo Ortega Guerrero, Till Marian Schertenleib, Jian Hao, Beatriz Bueno Mouriño, Timo Markus Oskar Felder

We introduce a new approach to defect engineering in Zr-based metal-organic frameworks (Zr-MOFs), aiming to reduce Zr site valency while preserving high node connectivity. Using a rapid heat treatment (RHT) in humid air, oxygen vacancies (O-vacancies) were ...

Elsevier BV2025

Exploring the Potential Landscape of Chemical Engineering Science

Berend Smit

SPRINGERNATURE2025

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

Berend Smit, Sauradeep Majumdar, Xiaoqi Zhang, Hyunsoo Park

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

Leveraging large language models for predictive chemistry

Philippe Schwaller, Berend Smit, 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

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

Berend Smit, Miriam Jasmin Pougin

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 ...

2024

A holistic platform for accelerating sorbent-based carbon capture

Seyedmohamad Moosavi, Berend Smit, Elias Moubarak, Kevin Maik Jablonka

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

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

Berend Smit, Kevin Maik Jablonka, Xiaoqi Zhang

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 ...

Royal Soc Chemistry2024

Adsorption in Pyrene-Based Metal-Organic Frameworks: The Role of Pore Structure and Topology

Berend Smit, Wendy Lee Queen, Christopher Patrick Ireland, Fatma Pelin Uran, Andres Adolfo Ortega Guerrero, Miriam Jasmin Pougin, Jordi Espin Marti

Pore topology and chemistry play crucial roles in the adsorption characteristics of metal-organic frameworks (MOFs). To deepen our understanding of the interactions between MOFs and CO2 during this process, we systematically investigate the adsorption prop ...

2024

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

Anne-Clémence Corminboeuf, Berend Smit, Kevin Maik Jablonka, Sauradeep Majumdar, Rubén Laplaza Solanas, Beatriz Bueno Mouriño

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 ...

ROYAL SOC CHEMISTRY2024

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

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

Berend Smit, Elias Moubarak, Yutao Li

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 ...

2024

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

Seyedmohamad Moosavi, Berend Smit

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 ...

CELL PRESS2023

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

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

Seyedmohamad Moosavi, Berend Smit, Elias Moubarak, Susana Garcia Lopez

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 ...

AMER CHEMICAL SOC2023

Highly selective CO2 photoreduction to CO on MOF-derived TiO2

Berend Smit, Christopher Patrick Ireland, Stavroula Kampouri

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 ...

ROYAL SOC CHEMISTRY2023