Category: Recent Publications
MOFs for cannabis breathalyzers?
D. Ongari, Y. M. Liu, and B. Smit, Can metalâorganic frameworks be used for cannabis breathalyzers? ACS Appl. Mater. Interfaces (2019) doi: 10.1021/acsami.9b13357 Abstract Î9-tetrahydrocannabinol (THC) is the principal psychoactive component of cannabis, and there is an urgent need to build low-cost and portable devices that can detect its presence from breath. Similarly to alcohol (…)
Tail-corrections in the molecular simulations of porous materials
K. M. Jablonka, D. Ongari, and B. Smit, Applicability of  J Chem Theory Comput (2019) doi: 10.1021/acs.jctc.9b00586 Abstract Molecular simulations with periodic boundary conditions require to define a certain cutoff radius rc beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases it is well-established to use tail-corrections, that can remedy this truncation of (…)
Reinforcement learning for control of a plasma jet
M. Witman, D. Gidon, D. B. Graves, B. Smit, and A. Mesbah, Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet Plasma Sources Sci. Technol. (2019) doi: 10.1088/1361-6595/ab3c15 Abstract Applications of atmospheric pressure plasma jets (APPJs) present challenging feedback control problems due to the complexity of the plasma-substrate interactions. (…)
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 metalâorganic framework (MOF), named SION-2, displays strong and tuneable uniaxial negative thermal expansion (NTE). The coefficient of thermal expansion α1 reaches â153(6) MKâ1 between 100 and (…)
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 MetalâOrganic 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 (…)
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. BlĂŒmich, B. Smit, and J. A. Reimer, A Combined NMR and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) MetalâOrganic Frameworks J Phys Chem C (2019) Doi: 10.1021/acs.jpcc.9b01733 Abstract: We examine the diffusion of methane in the metalâorganic (…)
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. GĆadysiak, 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), 1482â1488 Doi: 10.1021/acs.jpclett.9b00220 Abstract: The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and (…)