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Publications associées (160)

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

Luc Patiny, Seyedmohamad Moosavi, Berend Smit, Mehrdad Asgari, Christopher Patrick Ireland, Kevin Maik Jablonka

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 ...

2021

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

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

By combining metal nodes and organic linkers, an infinite number of metal organic frameworks (MOFs) can be designed in silico. Therefore, when making new databases of such hypothetical MOFs, we need to ensure that they not only contribute toward the growth ...

AMER CHEMICAL SOC2021

Color-tunable emitter material

Fatmah Ebrahim, Berend Smit, Christopher Patrick Ireland

The invention is directed to a color-tunable emitter material comprising a crystal containing complexes of luminescent biomolecule-based ligands and metal ions and to a method for preparing the color-tunable emitter material. Furthermore, the invention rel ...

2021

Bias free multiobjective active learning for materials design and discovery

Berend Smit, Kevin Maik Jablonka, Shi-Lin Wang

The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the se ...

Nature Research2021

Pyrene-based metal organic frameworks: from synthesis to applications

Berend Smit, Daniele Ongari, Christopher Patrick Ireland, Fatma Pelin Uran, Andres Adolfo Ortega Guerrero

Pyrene is one of the most widely investigated aromatic hydrocarbons given to its unique optical and electronic properties. Hence, pyrene-based ligands have been attractive for the synthesis of metal–organic frameworks (MOFs) in the last few years. In this ...

Royal Society of Chemistry2021

AiiDAlab - an ecosystem for developing, executing, and sharing scientific workflows

Nicola Marzari, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Christoph Leopold Talirz, Casper Welzel Andersen, Carl Simon Adorf, Dou Du

Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time ...

ELSEVIER2021

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

Berend Smit, Elias Moubarak

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 ...

GRUPO ESPANOL CARBON2021

Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks

Berend Smit, Mehrdad Asgari, Christopher Patrick Ireland, Fatma Pelin Uran, Andres Adolfo Ortega Guerrero, Özge Kadioglu

Metal-organic frameworks (MOFs) are promising materials for the photocatalytic H-2 evolution reaction (HER) from water. To find the optimal MOF for a photocatalytic HER, one has to consider many different factors. For example, studies have emphasized the i ...

AMER CHEMICAL SOC2021

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

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

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 ...

NATURE RESEARCH2021

Multilevel screening of computation-ready, experimental metal-organic frameworks for natural gas purification

Berend Smit, Yi Zhang, Zhi Li

In this study, traditional Monte Carlo simulation and density functional theory-based structural optimization methods were combined to screen computation-ready experimental metal-organic framework (MOF) database for the application of natural gas purificat ...

WILEY2021

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal-Organic Framework

Berend Smit, Sudabeh Jawahery

Significant advances have been made in the synthesis of chemically selective environments within metal-organic frameworks, yet materials development and industrial implementation have been hindered by the inability to predictively control crystallite size ...

AMER CHEMICAL SOC2021

Toward smart carbon capture with machine learning

Mohammad Rahimi, Seyedmohamad Moosavi, Berend Smit

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 ...

ELSEVIER2021

Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active in-situ Generated Copper Nanoparticles

Mounir Driss Mensi, Berend Smit, Kyriakos Stylianou, Christopher Patrick Ireland, Ngoc Tú Nguyên, Fatma Pelin Uran

Metal nanoparticles (NPs) are usually stabilized by a capping agent, a surfactant, or a support material, to maintain their integrity. However, these strategies can impact their intrinsic catalytic activity. Here, we demonstrate that the in-situ formation ...

Wiley-VCH Verlag2020

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

Kevin Sivula, Gloria Capano, Muhammad Aiman Bin Rahmanudin Hamdan, Nestor Guijarro Carratala, Berend Smit, Samantha Lynn Anderson, Kyriakos Stylianou, Davide Tiana, Andrzej Gladysiak, Christopher Patrick Ireland, Stavroula Kampouri, Maria Fumanal Quintana

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

Understanding the diversity of the metal-organic framework ecosystem

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

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

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

Seyedmohamad Moosavi, Berend Smit, Daniele Ongari

A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodology relies on the simultaneous descr ...

2020

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

Berend Smit, Daniele Ongari, Christoph Leopold Talirz

Finding the best material for a specific application is the ultimate goal of materials discovery. However, there is also the reverse problem: when experimental groups discover a new material, they would like to know all the possible applications this mater ...

AMER CHEMICAL SOC2020

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

Ivano Tavernelli, Berend Smit, Kevin Maik Jablonka, Maria Fumanal Quintana

Metal‐organic frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic–organic crystalline materials offer an ideal platform to incorporate light‐harvesting and catalytic centers and th ...

2020

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

Ivano Tavernelli, Gloria Capano, Berend Smit, Andres Adolfo Ortega Guerrero, Maria Fumanal Quintana

2020

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Ivano Tavernelli, Anne-Clémence Corminboeuf, Berend Smit, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

2020

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