2019

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

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

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

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

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)

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

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

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