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5 papers · 2 filters
Force Matching and Iterative Boltzmann Inversion Coarse Grained Force Fields for ZIF-8
Cecilia M. S. Alvares, Rocio Semino
Despite the intense activity at the electronic and atomistic resolutions, coarse grained (CG) modeling of MOFs remains largely unexplored. One of the main reasons for this is the l…
Unconventional mechanical and thermal behaviors of MOF CALF-20
Dong Fan, Supriyo Naskar, Guillaume Maurin
CALF-20 was recently identified as a novel benchmark sorbent for CO capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal propert…
Nonlinear effects in many-body van der Waals interactions
Dai-Nam Le, Pablo Rodriguez-Lopez, Lilia M. Woods
Van der Waals interactions are ubiquitous and they play an important role for the stability of materials. Current understanding of this type of coupling is based on linear response…
Cathodoluminescence spectroscopy of monolayer hexagonal boron nitride
K. Shima, T. S. Cheng, C. J. Mellor +7
Cathodoluminescence (CL) spectroscopy is a powerful technique for studying emission properties of optoelectronic materials because CL is free from excitable bandgap limits and from…
Stability of the In-Plane Room Temperature van der Waals Ferromagnet Chromium Ditelluride and Its Conversion to Chromium-Interleaved CrTe Compounds
Anike Purbawati, Suman Sarkar, Sébastien Pairis +19
Van der Waals magnetic materials are building blocks for novel kinds of spintronic devices and playgrounds for exploring collective magnetic phenomena down to the two-dimensional l…