Category: Recent Publications
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 (…)
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 (…)
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 (…)
Self-diffusion from a potential energy field
A. K. Mace, S. D. Barthel, and B. Smit, An automated multi-scale approach to predict self-diffusion from a potential energy field J. Chem. Theory Comput. (2019) 15 (4), 2127–2141 Doi: 10.1021/acs.jctc.8b01255 Abstract: For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems (…)
Capturing chemical intuition in synthesis
S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, and B. Smit, Capturing chemical intuition in synthesis of metal-organic frameworks Nat Commun 10 (1), 539 (2019) Doi: 10.1038/s41467-019-08483-9 Abstract: We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal-organic framework. We define chemical intuition (…)
Evaluating charge equilibration methods to generate electrostatic fields
D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, and B. Smit, Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials J. Chem. Theory Comput. 15 (1), 382 (2019)Doi: 10.1021/acs.jctc.8b00669 Abstract: Charge equilibration (Qeq) methods estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a (…)