LSMO – Laboratory of Molecular Simulation

Andres’s work on the cover of Chem Mat

Article on CO2 capture in Nature

This has been a big effort of many people in LSMO. So proud of the work:P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, (…)

Sudi and Mohamad’s work on the cover of JACS

With the group of Wendy Queen’s group their calculations show how MOFs are stabilized by the addition of polymers.More details:L. Peng, S. Yang, S. Jawahery, S. M. Moosavi, A. J. Huckaba, M. Asgari, E. Oveisi, M. K. Nazeeruddin, B. Smit, and W. L. Queen, Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer (…)

Removing chromium from water

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/D0TA01046DAbstract: Herein, a novel integrated adsorption–photoreduction system, which captures highly mobile and toxic hexavalent chromium (Cr(VI)) from real-world water samples (…)

Geometric Landscapes for Material Discovery

S. M. Moosavi, H. Xu, L. Chen, A. Cooper, and B. Smit, Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps Chem Sci  (2020) DIO: 10.1039/D0SC00049CAbstract Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal-organic frameworks (MOFs). (…)

Charge transfer of a porphyrin ruthenium MOF

A. Ortega-Guerrero, M. Fumanal, G. Capano, I. Tavernelli, and B. Smit, Insights into the electronic properties and charge transfer mechanism of a porphyrin ruthenium-based Metal-Organic Framework Chem Mater  (2020) DOI: 10.1021/acs.chemmater.0c00356Abstract: Metal-organic frameworks (MOFs) have attracted significant attention in the field of solar-driven photo-catalysis. Recently, a porphyrin ruthenium-based MOF (Ru-TBP-Zn) has shown highly efficient co-catalyst-free photocatalytic (…)