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Latest News
News and Views in Nature
Seth Cohen wrote a nice Nature News & Views (see here) on our work (see here) about Chemical Intuition
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"]
Latest publications
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.9b00135Abstract: 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 (M (...)
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.9b01733Abstract: We examine the diffusion of methane in the metal–organic frameworks (...)
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/10.1063/1.5087246Abstract: Cation compositional engineering has revealed a powerful design tool to manipulate the perovskite structural and optoelectronic characteristics with (...)