Pushing the limit of Cs incorporation into perovskite

Recent Publications

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

Recent Publications

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

Recent Publications

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 (…)

Amber and Senja’s work on the cover of J. Chem. Theory Comput.

News

Mace et al. present TuTraSt, a novel algorithm to predict self-diffusion of a mobile guest particle in a crystalline material. It detects the energies at which diffusion paths are formed, allowing for easy identification of diffusive systems, and furthermore partitions the potential energy field into energy basins and transitions states. This TUnnel and TRAnsition STate search algorithm permits a transition state theory (…)

Sam’s MOF nanoreactor in Nature Comm

News

Sam and Pete showed how a combined experimental and computational study can turn a MOF into a nanoreactor to make an impossible molecule. For more details see their article in Nat Comm here [su_posts order=”desc”]

Metal Substitution in MOFs

Recent Publications

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 (…)

LSMO in the Snow

News

The science had to wait a day !

News and Views in Nature

News

Seth Cohen wrote a nice Nature News & Views (see here) on our work (see here) about Chemical Intuition

Interview with Radio Swiss about failed experiments

News

Les riches enseignements des expériences ratées Lors dʹune découverte scientifique, seuls les résultats de lʹexpérience réussie sont publiés. Or, pour arriver à une découverte scientifique publiable, il faut souvent beaucoup dʹéchecs et dʹintuitions. Des chercheurs de lʹEcole polytechnique fédérale de Lausanne (EPFL) ont développé une méthode pour récolter toutes ces tentatives ratées rendues invisibles et (…)

Self-diffusion from a potential energy field

Recent Publications

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 (…)