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

por Ongari, Daniele, Talirz, Leopold, Smit, Berend
Publicado 2020

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

por Jablonka, Kevin Maik, Ongari, Daniele, Smit, Berend
Publicado 2019

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

por Ongari, Daniele, Yakutovich, Aliaksandr V., Talirz, Leopold, Smit, Berend
Publicado 2019

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

por Jablonka, Kevin Maik, Ongari, Daniele, Moosavi, Seyed Mohamad, Smit, Berend
Publicado 2020

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

por Ongari, Daniele, Tiana, Davide, Stoneburner, Samuel J., Gagliardi, Laura, Smit, Berend
Publicado 2017

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

por Maul, Jefferson, Ongari, Daniele, Moosavi, Seyed Mohamad, Smit, Berend, Erba, Alessandro
Publicado 2020

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

por Bauer, Gerald, Ongari, Daniele, Xu, Xiaoying, Tiana, Davide, Smit, Berend, Ranocchiari, Marco
Publicado 2017

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

por Majumdar, Sauradeep, Moosavi, Seyed Mohamad, Jablonka, Kevin Maik, Ongari, Daniele, Smit, Berend
Publicado 2021

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

por Ongari, Daniele, Boyd, Peter G., Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, Smit, Berend
Publicado 2017

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

por Ongari, Daniele, Boyd, Peter G., Kadioglu, Ozge, Mace, Amber K., Keskin, Seda, Smit, Berend
Publicado 2018

Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation

por Bauer, Gerald, Ongari, Daniele, Tiana, Davide, Gäumann, Patrick, Rohrbach, Thomas, Pareras, Gerard, Tarik, Mohamed, Smit, Berend, Ranocchiari, Marco
Publicado 2020

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

por Nguyen, Tu N., Kampouri, Stavroula, Valizadeh, Bardiya, Luo, Wen, Ongari, Daniele, Planes, Ophélie Marie, Züttel, Andreas, Smit, Berend, Stylianou, Kyriakos C.
Publicado 2018

Understanding the diversity of the metal-organic framework ecosystem

por Moosavi, Seyed Mohamad, Nandy, Aditya, Jablonka, Kevin Maik, Ongari, Daniele, Janet, Jon Paul, Boyd, Peter G., Lee, Yongjin, Smit, Berend, Kulik, Heather J.
Publicado 2020

Biporous Metal–Organic Framework with Tunable CO(2)/CH(4) Separation Performance Facilitated by Intrinsic Flexibility

por Gładysiak, Andrzej, Deeg, Kathryn S., Dovgaliuk, Iurii, Chidambaram, Arunraj, Ordiz, Kaili, Boyd, Peter G., Moosavi, Seyed Mohamad, Ongari, Daniele, Navarro, Jorge A. R., Smit, Berend, Stylianou, Kyriakos C.
Publicado 2018

A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials

por Moosavi, Seyed Mohamad, Novotny, Balázs Álmos, Ongari, Daniele, Moubarak, Elias, Asgari, Mehrdad, Kadioglu, Özge, Charalambous, Charithea, Ortega-Guerrero, Andres, Farmahini, Amir H., Sarkisov, Lev, Garcia, Susana, Noé, Frank, Smit, Berend
Publicado 2022