Results 251 to 260 of about 1,194,463 (363)

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

open access: yesAdvanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi   +2 more
wiley   +1 more source

Màsters. Universitat de Lleida

open access: yes, 2014
Díptic de difusió dels màsters oficials de la Universitat de Lleida.
openaire   +1 more source

Chiral SURMOFs for Vibrational Circular Dichroism: Multiscale Modeling and Experimental Insights

open access: yesAdvanced Functional Materials, EarlyView.
The use of solid‐state vibrational circular dichroism (VCD) for MOFs is still somewhat unexplored, and in this work, it is shown that chiral surface‐anchored MOFs (SURMOFs) grown on CaF2 provide an excellent platform for VCD. Experimental results are validated through multiscale modeling, showing strong agreement across multiple spectroscopic ...
Ana C. Fingolo   +9 more
wiley   +1 more source

Silver Ion‐Mediated [hk1]‐Oriented Sb2Se3 Crystal Growth for Efficient Photoelectrochemical Hydrogen Evolution

open access: yesAdvanced Functional Materials, EarlyView.
Ag+‐mediated hydrothermal crystal engineering promotes preferential [hk1]‐oriented growth of Sb2Se3 via an ultrathin MoOx interlayer, improving crystallinity and suppressing non‐radiative recombination. The optimized Ag+ treatment photocathode delivers 24.7 mA cm−2 at 0 VRHE and improved stability, revealing an ion‐modulated route to high‐performance ...
Ziying Zhang   +10 more
wiley   +1 more source

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