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

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

Elsevier BV2025

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

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

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

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

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, Yutao Li, Elias Moubarak, Kevin Maik Jablonka

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

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

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, Xiaoqi Zhang, Sauradeep Majumdar, 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

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

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