Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Publications associées (31)

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Development of a Data Concentrator ASIC for the High Luminosity upgrade of the CMS Outer Tracker detector with tracking trigger

Simone Scarfì

With the increasing capabilities of the microelectronics technology, future particle detectors in high energy physics will be able to yield high-level features that are not only simple geometrical positions or energy measurement in the silicon sensors used ...

EPFL2021

Robust metal-organic frameworks for dry and wet biogas upgrading

Kyriakos Stylianou, Arunraj Chidambaram

Biofuels are considered as viable, sustainable and renewable alternatives to fossil fuels. One amongst them is biomethane which has emerged as one of the valuable contributors in facilitating the essential transition towards green energy sources. Industria ...

ELSEVIER2021

Understanding the diversity of the metal-organic framework ecosystem

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka, Peter George Boyd, Yongjin Lee

Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over 500,000 predicted. This raises the question whether a new experimental or predicted s ...

Nature Research2020

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

Berend Smit, Ivano Tavernelli, Gloria Capano, Maria Fumanal Quintana, Senja Dominique Barthel

Metal–organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability ha ...

Royal Society of Chemistry2020

Characterization of metal organic frameworks of interest for gas adsorption/separation applications

Mehrdad Asgari

Metal-Organic Frameworks (MOFs) are a class of porous materials that are applicable in many energy and environmentally relevant areas, due to their unique features including unprecedented internal surface areas and easy chemical tunability. Gas separation ...

EPFL2020

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal–organic frameworks (MOFs). The fact that we have so many materials opens many exciting avenues but also create new challenges. We simply have too many ma ...

2020

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

Seyedmohamad Moosavi

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 ...

EPFL2020

CO2 chemical transformations using metal-organic frameworks

Serhii Shyshkanov

During the last decades, intensive efforts have been applied to tackle the enormous emissions of CO2 into atmosphere. These efforts include not only developing efficient carbon capture techniques, but also the introduction of new ways to transform the capt ...

EPFL2020

Taking lanthanides out of isolation: tuning the optical properties of metal-organic frameworks

Berend Smit, Kevin Sivula, Nestor Guijarro Carratala, Kyriakos Stylianou, Gloria Capano, Andrzej Gladysiak, Christopher Patrick Ireland, Maria Fumanal Quintana, Stavroula Kampouri, Davide Tiana

Metal organic frameworks (MOFs) are increasingly used in applications that rely on the optical and electronic properties of these materials. These applications require a fundamental understanding on how the structure of these materials, and in particular t ...

2020

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich, Johanna Maria Huck, Kathryn Suzanne Deeg, Daiane Damasceno Borges, Nakul Rampal

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charg ...

2020

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Development of a Data Concentrator ASIC for the High Luminosity upgrade of the CMS Outer Tracker detector with tracking trigger

Simone Scarfì

EPFL2021

Characterization of metal organic frameworks of interest for gas adsorption/separation applications

Mehrdad Asgari

EPFL2020

Robust metal-organic frameworks for dry and wet biogas upgrading

Kyriakos Stylianou, Arunraj Chidambaram

ELSEVIER2021