Amber and Senja’s work on the cover of J. Chem. Theory Comput.
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
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
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
The science had to wait a day !
News and Views in Nature
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
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
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 (…)
Hydrogen Generation and Dye Degradation Using MIL-125-NH2
S. Kampouri, T. N. Nguyen, M. Spodaryk, R. G. Palgrave, A. Züttel, B. Smit, and K. C. Stylianou, Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH2 under Visible Light Irradiation Adv Funct Mater, 28, 1806368 (2018) Doi: 10.1002/adfm.201806368 Abstract: The impact of different transition metal‐based co‐catalysts toward photocatalytic water reduction when they are physically mixed with visible‐light active (…)