LSMO – Laboratory of Molecular Simulation

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Too Many Materials and Too Many Applications

02-10-2020

D. Ongari, L. Talirz, and B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution ACS Cent. Sci.  (2020) http://dx.doi.org/10.1021/acscentsci.0c00988Abstract: Finding the best material for a specific application is the ultimate goal of materials discovery. However, there is also the reverse problem: when experimental groups discover a new (…)

Charge Separation and Charge Carrier Mobility in Photocatalytic MOFs

29-09-2020

M. Fumanal, A. Ortega-Guerrero, K. M. Jablonka, B. Smit, and I. Tavernelli, Charge Separation and Charge Carrier Mobility in Photocatalytic Metal-Organic Frameworks Adv. Funct. Mater. (2020) http://dx.doi.org/10.1002/adfm.202003792Abstract Metal‐organic frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic–organic crystalline materials offer an ideal platform to incorporate light‐harvesting and (…)

Thermoelasticity of Flexible Organic Crystals

28-09-2020

J. Maul, D. Ongari, S. M. Moosavi, B. Smit, and A. Erba, Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate J Phys Chem Lett, 8543 (2020) doi: 10.1021/acs.jpclett.0c02762Abstract: A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, (…)