Author: Berend Smit
Negative Thermal Expansion in MOFs
A. Gladysiak, M. S. Moosavi, L. Sarkisov, B. Smit, and K. Stylianou, Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework Cryst Eng Comm (2019) doi: 10.1039/C9CE00941H Abstract: A lanthanide-based metal–organic framework (MOF), named SION-2, displays strong and tuneable uniaxial negative thermal expansion (NTE). The coefficient of thermal expansion α1 reaches –153(6) MK–1 between 100 and (…)
Preserving Porosity in MOFs
Sudi and Mohamad contributed to a nice article in JACS of Li Peng of Wendy Queen’s group of EPFL. The article can be found here: doi: 10.1021/jacs.9b05967 Here are some of the press releases in: www.eurekalert.org www.sciencedaily.com
Preserving Porosity in MOFs
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 Guests J Am Chem Soc (2019) doi: 10.1021/jacs.9b05967 High internal surface areas, an asset that is highly sought after (…)
DePoly the first >>venture>> Grand Prize winner
DePoly, the LSMO team with Sam, Chris and Bardiya has won CHF150k at the >>venture>> award ceremony held yesterday at ETH Zurich. The team has developed a novel solution allowing the chemical recycling of PET plastic. More info here and here the article in the Nouvelliste
Flexible Force Field for Metal-Organic Frameworks
S. Jawahery, N. Rampal, S. M. Moosavi, M. Witman, and B. Smit, Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds J. Chem. Theory Comput. (2019) Doi:10.1021/acs.jctc.9b00135 Abstract: We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M-MOF-74 (…)
A Combined NMR and Molecular Dynamics Study
V. J. Witherspoon, R. Mercado, E. Braun, A. K. Mace, J. E. Bachman, J. R. Long, B. Blümich, B. Smit, and J. A. Reimer, A Combined NMR and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks J Phys Chem C (2019) Doi: 10.1021/acs.jpcc.9b01733 Abstract: We examine the diffusion of methane in the metal–organic (…)
Pushing the limit of Cs incorporation into perovskite
A. A. Sutanto, V. I. E. Queloz, I. Garcia-Benito, K. Laasonen, B. Smit, M. K. Nazeeruddin, O. A. Syzgantseva, and G. Grancini, Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances APL Mater 7 (4), 041110 (2019) http://dx.doi.org/10.1063/1.5087246 Abstract: Cation compositional engineering has revealed a powerful design tool to manipulate the perovskite structural and optoelectronic characteristics (…)
Photodimerization in a biologically derived MOF nanoreactor
S. L. Anderson, P. G. Boyd, A. Gładysiak, T. N. Nguyen, R. G. Palgrave, D. Kubicki, L. Emsley, D. Bradshaw, M. J. Rosseinsky, B. Smit, and K. C. Stylianou, Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor Nat. Commun. 10 (1), 1612 (2019) Doi: 10.1038/s41467-019-09486-2 Abstract: Biologically derived metal-organic frameworks (bio-MOFs) are of great importance as they can (…)
DORI Reveals Bonding Patterns
B. Meyer, S. D. Barthel, A. K. Mace, L. Vannay, B. Guillot, B. Smit, and C. Corminboeuf, DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure J Phys Chem Lett (2019) 10 (7), 1482–1488 Doi: 10.1021/acs.jpclett.9b00220 Abstract: The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and (…)
Amber and Senja’s work on the cover of J. Chem. Theory Comput.
Mace et al. present TuTraSt, a novel algorithm to predict self-diffusion of a mobile guest particle in a crystalline material. It detects the energies at which diffusion paths are formed, allowing for easy identification of diffusive systems, and furthermore partitions the potential energy field into energy basins and transitions states. This TUnnel and TRAnsition STate search algorithm permits a transition state theory (…)