Seyedmohamad Moosavi

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Metal-organic framework (MOFs) and related nanoporous materials have emerged as promising candidates for a variety of applications, such as gas separation and storage, catalysis, sensing, etc. Their building block structure allows us to generate a huge num ...

In this work, we report the synthesis of SION-8, a novel metal-organic framework (MOF) based on Ca(II) and a tetracarboxylate ligand TBAPy(4-) endowed with two chemically distinct types of pores characterized by their hydrophobic and hydrophilic properties ...

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 ...

Water flooding of cathodic gas diffusion layers (GDLs) in proton-exchange membrane fuel cells at high current densities or low temperatures limits efficient operation due to disturbed transport of reactants to the catalytic sites or products away into the ...

The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes violation of the equipartition theorem, affecting both structural and dynamic properties. The reason for this artifac ...

Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal–organic frameworks (MOFs). To aid disco ...

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 ...

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 ...

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 ...

We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...

Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a materi ...

High internal surface areas, an asset that is highly sought after in material design, has brought metal-organic frameworks (MOFs) to the forefront of materials research. In fact, a major focus in the field is on creating innovative ways to maximize MOF sur ...

We combined nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation to study xylene behavior in MOF-5, probing the effects of adsorbate geometry in a weakly interacting model isotropic metal organic framework (MOF) system. We employed NMR d ...

Drinking water contamination with heavy metals, particularly lead, is a persistent problem worldwide with grave public health consequences. Existing purification methods often cannot address this problem quickly and economically. Here we report a cheap, wa ...

The synthesis of metal-organic frameworks (MOFs) is often complex and the desired structure is not always obtained. In this work, we report a methodology that uses a joint machine learning and experimental approach to optimize the synthesis conditions of A ...

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

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 ...

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 ...

A lanthanide-based metal-organic framework (MOF) named SION-2 displays strong and tuneable uniaxial negative thermal expansion (NTE). The coefficient of thermal expansion alpha(1) reaches -153(6) MK-1 between 100 and 340 K, which is the highest value repor ...

Seyedmohamad Moosavi

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Advancing computational and data-driven methods for the design and discovery of nanoporous materials

Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

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

Transport characteristics of saturated gas diffusion layers treated with hydrophobic coatings

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

Geometric landscapes for material discovery within energy–structure–function maps

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

Toward smart carbon capture with machine learning

A holistic platform for accelerating sorbent-based carbon capture

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

A data-driven perspective on the colours of metal-organic frameworks

Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

Rapid, Selective Heavy Metal Removal from Water by a Metal-Organic Framework/Polydopamine Composite

Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

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

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

Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework

Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating