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Berend Smit

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Related publications (160)

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

Seyedmohamad Moosavi, Berend Smit, 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

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

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

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

Metal organic frameworks and methods for using thereof

Paul Joseph Dyson, Fatmah Ebrahim, Berend Smit, Kyriakos Stylianou, Serhii Shyshkanov, Ngoc Tú Nguyên

The invention features metal-organic frameworks (MOFs) having a crystalline lattice comprising metallic nodes and organic ligands, wherein each organic ligand comprises a Lewis acidic or basic centre bound to N conjugated systems, wherein N is comprised be ...

2020

A novel integrated Cr(vi) adsorption–photoreduction system using MOF@polymer composite beads

Mounir Driss Mensi, Berend Smit, Daniel Teav Sun, Wendy Lee Queen, Kyriakos Stylianou, Bardiya Valizadeh, Stavroula Kampouri, Ngoc Tú Nguyên

Royal Society of Chemistry2020

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

Seyedmohamad Moosavi, Berend Smit, Henglu Xu

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 ...

2020

From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT

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

2020

Degradation of plastic materials into terephthalic acid (tpa), ethylene glycol and/or other monomers that form the plastic materials

Berend Smit, Samantha Lynn Anderson, Kyriakos Stylianou, Christopher Patrick Ireland

The invention relates to a method for degradation of plastic materials into terephthalic acid (TPA)and/or ethylene glycol and/or other monomers that form the plastic materials. ...

2020

Materials Cloud, a platform for open computational science

Sebastiaan Philippe Huber, Nicola Marzari, Fernando Gargiulo, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Christoph Leopold Talirz, Elsa Passaro, Casper Welzel Andersen, Daniele Passerone

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

2020

The Role of Machine Learning in the Understanding and Design of Materials

Seyedmohamad Moosavi, Berend Smit, Kevin Maik Jablonka

Developing algorithmic approaches for the rational design and discovery of materials can enable us to systematically find novel materials, which can have huge technological and social impact. However, such rational design requires a holistic perspective ov ...

2020

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Alfredo Pasquarello, Gloria Capano, Berend Smit, Francesco Ambrosio, Kyriakos Stylianou, Stavroula Kampouri

The photo-active MIL-125 and MIL-125-NH2 metal-organic frameworks (MOFs), despite having a very similar crystalline structure, exhibit different optical behaviors. Luminescence in MIL-125 decays in about 1 ns, while for its amino counterpart, the lifetime ...

2020

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Aliaksandr Yakutovich, Berend Smit, Daniele Ongari, Johanna Maria Huck, Kathryn Suzanne Deeg, Christoph Leopold Talirz, 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

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

Mohammad Khaja Nazeeruddin, Emad Oveisi, Seyedmohamad Moosavi, Berend Smit, Mehrdad Asgari, Wendy Lee Queen, Aron Joel Huckaba, Li Peng, Sudabeh Jawahery, Shuliang Yang

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 ...

2019

Capturing chemical intuition in synthesis of metal-organic frameworks

Seyedmohamad Moosavi, Berend Smit, Kyriakos Stylianou, Arunraj Chidambaram, Christoph Leopold Talirz

Nature Research2019

Photocatalytic system comprising a titanium-based mof

Berend Smit, Kyriakos Stylianou, Christopher Patrick Ireland, Stavroula Kampouri, Ngoc Tú Nguyên

The present invention concerns a photocatalytic system comprising or consisting of: a titanium-based metal-organic framework MOF based on or including a single ligand type or a plurality of different ligand types for generating photo-generated charge carri ...

2019

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

Seyedmohamad Moosavi, Berend Smit, Kyriakos Stylianou, Andrzej Gladysiak

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 ...

2019

Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

Berend Smit, Dominik Józef Kubicki, David Lyndon Emsley, Samantha Lynn Anderson, Kyriakos Stylianou, Peter George Boyd, Andrzej Gladysiak, Ngoc Tú Nguyên

Biologically derived metal-organic frameworks (bio-MOFs) are of great importance as they can be used as models for bio-mimicking and in catalysis, allowing us to gain insights into how large biological molecules function. Through rational design, here we r ...

Nature Research2019

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

Seyedmohamad Moosavi, Berend Smit, Sudabeh Jawahery, Matthew David Witman, Nakul Rampal

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 ...

2019

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Aliaksandr Yakutovich, Berend Smit, Daniele Ongari, Christoph Leopold Talirz

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

2019

Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks

Fatmah Ebrahim, Berend Smit, Christopher Patrick Ireland, Olga Syzgantseva

Targeted modification of electronic structure is an important step in the optimization of metal–organic frameworks (MOFs) for photovoltaic, sensing, and photocatalytic applications. The key parameters to be controlled include the band gap, the absolute ene ...

2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Berend Smit, Senja Dominique Barthel, Amber Kashan Mace, Benjamin André René Meyer

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019

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