Publications by Elias Moubarak

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

Classical density functional theory as a fast and accurate method for adsorption property prediction of porous materials

Elias Moubarak

Physical adsorption is crucial in many industrial processes, prompting researchers to develop new materials for energy-efficient processes. Porous adsorbents are particularly promising due to their design flexibility, and computational screening has accele ...

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

A holistic platform for accelerating sorbent-based carbon capture

Berend Smit, Elias Moubarak, Seyedmohamad Moosavi, 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

Towards a Realistic Evaluation of Nanoporous Materials for Gas Sorption Applications

Elias Moubarak

The urgent need for carbon capture arises from the unprecedented increase in anthropogenic emissions of greenhouse gases (the majority of which are carbon dioxide, CO2) and the threat it poses to humanity. The goal of this thesis is to expedite carbon capt ...

EPFL2024

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

Berend Smit, Yutao Li, Elias Moubarak

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

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

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

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

A data-science approach to predict the heat capacity of nanoporous materials

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Balázs Álmos Novotny, Seyedmohamad Moosavi, Daniele Ongari, Mehrdad Asgari, Andres Adolfo Ortega Guerrero, Özge Kadioglu

The heat capacity of a material is a fundamental property of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most m ...

NATURE PORTFOLIO2022