Publications de Elias Moubarak

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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 ...

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 ...

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 ...

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 ...

Finding the optimal solid adsorbent to capture CO2 for a given source of CO(2 )and sink (destination) of CO2 is an interesting scientific and technological question. There are millions of materials to choose from and we lack the capacity to synthesize and ...

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 ...

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 ...

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 ...

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 ...

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

Elias Moubarak

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

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

A holistic platform for accelerating sorbent-based carbon capture

Nonuniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry

Can we systematically screen millions of chemical structures for cost-effective carbon capture?

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

Towards a Realistic Evaluation of Nanoporous Materials for Gas Sorption Applications

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

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

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

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