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 (…)
Sam’s MOF nanoreactor in Nature Comm
Sam and Pete showed how a combined experimental and computational study can turn a MOF into a nanoreactor to make an impossible molecule. For more details see their article in Nat Comm here [su_posts order=”desc”]
Metal Substitution in MOFs
M. A. Syzgantseva, C. P. Ireland, F. M. Ebrahim, B. Smit, and O. A. Syzgantseva, Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Frameworks J Am Chem Soc (2019) DOI: 10.1021/jacs.8b13667 Abstract: Targeted modification of electronic structure is an important step in the optimization of Metal-Organic Frameworks (MOF) for photovoltaic, sensing and (…)
LSMO in the Snow
The science had to wait a day !
News and Views in Nature
Seth Cohen wrote a nice Nature News & Views (see here) on our work (see here) about Chemical Intuition