Category: Recent Publications

Machine Learning: Understanding and Design of Materials

Recent Publications

S. M. Moosavi, K. M. Jablonka, and B. Smit, The Role of Machine Learning in the Understanding and Design of Materials J Am Chem Soc  (2020) Doi: 10.1021/jacs.0c09105 Abstract: 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 (…)

Too Many Materials and Too Many Applications

Recent Publications

D. Ongari, L. Talirz, and B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution ACS Cent. Sci.  (2020) http://dx.doi.org/10.1021/acscentsci.0c00988 Abstract: 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 (…)

Charge Separation and Charge Carrier Mobility in Photocatalytic MOFs

Recent Publications

M. Fumanal, A. Ortega-Guerrero, K. M. Jablonka, B. Smit, and I. Tavernelli, Charge Separation and Charge Carrier Mobility in Photocatalytic Metal-Organic Frameworks Adv. Funct. Mater. (2020) http://dx.doi.org/10.1002/adfm.202003792 Abstract 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 (…)

Thermoelasticity of Flexible Organic Crystals

Recent Publications

J. Maul, D. Ongari, S. M. Moosavi, B. Smit, and A. Erba, Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate J Phys Chem Lett, 8543 (2020) doi: 10.1021/acs.jpclett.0c02762 Abstract: A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, (…)

From Isolated Porphyrin Ligands to Periodic Al-PMOF

Recent Publications

A. Ortega-Guerrero, M. Fumanal, G. Capano, and B. Smit, From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties using DFT/TDDFT J Phys Chem C  (2020) doi:10.1021/acs.jpcc.0c06885 Abstract: The use of photosensitizers as organic ligands in Metal-Organic Frameworks (MOFs) is a common practice to engineer their UV/Vis optical absorption. For instance, (…)

Materials Cloud

Recent Publications

L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, and N. Marzari, Materials Cloud, a platform for open computational science (…)

Understanding the diversity of the MOF ecosystem

Recent Publications

S. M. Moosavi, A. Nandy, K. M. Jablonka, D. Ongari, J. P. Janet, P. G. Boyd, Y. Lee, B. Smit, and H. J. Kulik, Understanding the diversity of the metal-organic framework ecosystem Nat Commun 11 (1), 4068 (2020) doi: 10.1038/s41467-020-17755-8 Abstract: Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal nodes and (…)

Properties of MOFs: Solid State versus Molecular Perspective

Recent Publications

M. Fumanal, C. Corminboeuf, B. Smit, and I. Tavernelli, Optical Absorption Properties of Metal-Organic Frameworks: Solid State versus Molecular Perspective Phys. Chem. Chem. Phys.  (2020) doi: 10.1039/D0CP03899G Abstract: The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and (…)

Big-Data Science in Porous Materials

Recent Publications

K. M. Jablonka, D. Ongari, S. M. Moosavi, and B. Smit, Big-Data Science in Porous Materials: Materials Genomics and Machine Learning Chem Rev  (2020) http://dx.doi.org/10.1021/acs.chemrev.0c00004   Abstract 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 (…)

Removing chromium from water

Recent Publications

B. Valizadeh, T. N. Nguyen, S. Kampouri, D. T. Sun, M. D. Mensi, K. Stylianou, B. Smit, and W. L. Queen, A novel integrated Cr(vi) adsorption–photoreduction system using [email protected] composite beads J Mater Chem A  (2020) http://dx.doi.org/10.1039/D0TA01046D Abstract:  Herein, a novel integrated adsorption–photoreduction system, which captures highly mobile and toxic hexavalent chromium (Cr(VI)) from real-world (…)