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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.

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) http://dx.doi.org/10.1021/acs.jpclett.9b00220

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) 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. …

Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials

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) http://dx.doi.org/10.1021/acs.jctc.8b00669


© Berend Smit 2019