Publications de Daniele Ongari

Tandem Hydroformylation-Aldol Condensation Reaction Enabled by Zn-MOF-74

The tandem hydroformylation-aldol condensation (tandem HF-AC) reaction offers an efficient synthetic route to the synthesis of industrially relevant products. The addition of Zn-MOF-74 to the cobalt-catalyzed hydroformylation of 1-hexene enables tandem HF- ...

WILEY-V C H VERLAG GMBH2023

Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal-Organic Frameworks

Berend Smit, Daniele Ongari, Kevin Maik Jablonka, Christoph Leopold Talirz

Porous metal-organic frameworks are a class of materials with great promise in gas separation and gas storage applications. Due to the high dimensional space of materials science and engineering, computational screening techniques have long been an importa ...

AMER CHEMICAL SOC2022

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

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Balázs Álmos Novotny, Seyedmohamad Moosavi, Daniele Ongari, Mehrdad Asgari, Andres Adolfo Ortega Guerrero, Özge Kadioglu

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 ...

NATURE PORTFOLIO2022

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

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

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

Pyrene-based metal organic frameworks: from synthesis to applications

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

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

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

Berend Smit, Seyedmohamad Moosavi, 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

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

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

Berend Smit, Seyedmohamad Moosavi, 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

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

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