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Daniele Ongari

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Related publications (23)

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Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

Berend Smit, Kyriakos Stylianou, Seyedmohamad Moosavi, Daniele Ongari, Andrzej Gladysiak, Arunraj Chidambaram, Peter George Boyd, Kathryn Suzanne Deeg

In this work, we report the synthesis of SION-8, a novel metal-organic framework (MOF) based on Ca(II) and a tetracarboxylate ligand TBAPy(4-) endowed with two chemically distinct types of pores characterized by their hydrophobic and hydrophilic properties ...

2018

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Berend Smit, Daniele Ongari, Peter George Boyd, Özge Kadioglu

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...

2019

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

Berend Smit, Mehrdad Asgari, Seyedmohamad Moosavi, Daniele Ongari, Andres Adolfo Ortega Guerrero, Elias Moubarak, Balázs Álmos Novotny, 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

Pyrene-based metal organic frameworks: from synthesis to applications

Berend Smit, Christopher Patrick Ireland, Daniele Ongari, 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

Synergy of classical and quantum computational methods to investigate the properties of microporous materials

Daniele Ongari

The aim of this thesis is to explore the power and the limits of classical and quantum molecular modelling, for the investigation of the adsorption properties of microporous crystalline materials. The materials analyzed are metal organic frameworks (MOFs) ...

EPFL2019

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

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

Berend Smit, Kevin Maik Jablonka, Daniele Ongari, 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

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

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

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

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

Can Metal–Organic Frameworks Be Used for Cannabis Breathalyzers?

Yifei Liu, Berend Smit, Daniele Ongari

Δ9-Tetrahydrocannabinol (THC) is the principal psychoactive component of cannabis, and there is an urgent need to build low-cost and portable devices that can detect its presence from breath. Similarly to alcohol detectors, these tools can be used by law e ...

2019

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Berend Smit, Kevin Maik Jablonka, Daniele Ongari

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

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

Berend Smit, Daniele Ongari

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

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Berend Smit, Daniele Ongari, Davide Tiana

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore bee ...

American Chemical Society2017

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

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

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

Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts

Berend Smit, Andreas Züttel, Kyriakos Stylianou, Wen Luo, Ngoc Tú Nguyên, Daniele Ongari, Stavroula Kampouri, Bardiya Valizadeh, Ophélie Marie Planes

We report the use of two earth abundant molybdenum sulfide-based cocatalysts, Mo(3)S(13)(2-)clusters and 1T-MoS2 nanoparticles (NPs), in combination with the visible-light active metal-organic framework (MOF) MIL-125-NH2 for the photocatalytic generation o ...

2018

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Berend Smit, Daniele Ongari, Peter George Boyd, Senja Dominique Barthel

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accurac ...

American Chemical Society2017

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction

Xiangru Xu, Berend Smit, Daniele Ongari, Gerald Bauer, Davide Tiana

The influence of metal-organic frameworks (MOFs) as additives is herein described for the reaction of n-alkyl aldehydes in the presence of methylvinylketone and triphenylphosphine. In the absence of a MOF, the expected Morita-Baylis-Hillman product, a beta ...

American Chemical Society2017

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

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

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