Kevin Maik Jablonka

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Related publications (27)

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

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

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

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

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

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

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019

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