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Recent publications

For those of your who like statistics and citation scores; these are compiled here from the Web of Science and here on Google Scholar.

Most of the recent articles we have published are open access. You can find a pdf of the article by cliking on the open access symbol.

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

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) http://dx.doi.org/10.1021/acs.jctc.9b00135

Abstract: 

A Combined NMR and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks

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) http://dx.doi.org/10.1021/acs.jpcc.9b01733

Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances

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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)

Nucleobase pairing and photodimerization in a biologically derived metal-organic framework 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

Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Framework

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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) http://dx.doi.org/10.1021/jacs.8b13667

Abstract: 

DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

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 

An automated multi-scale approach to predict 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  http://dx.doi.org/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. …

Capturing chemical intuition in synthesis of metal-organic frameworks

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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) http://dx.doi.org/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. …


© Berend Smit 2019