Results 221 to 230 of about 1,195,901 (281)

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

Rational Design of Printable Carbon Nanotube Transparent Conductive Films via Data‐Driven and Mechanistic Insights

open access: yesAdvanced Functional Materials, EarlyView.
A machine learning and simulation‐guided strategy is demonstrated for gentle, non‐sonication dispersion of carbon nanotubes, preserving structural integrity and performance. This approach enables transparent conductive films with low sheet resistance, high transmittance, and sub‐20 µm printability.
Ying Zhou   +7 more
wiley   +1 more source

Combining OpenStreetMap mapping and route optimization algorithms to inform the delivery of community health interventions at the last mile. [PDF]

open access: yesPLOS Digit Health
Randriamihaja M   +8 more
europepmc   +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

A Programmable Semiconductor Containing Active Molecular Photoswitches Located in the Crystal's Volume Phase

open access: yesAdvanced Functional Materials, EarlyView.
A novel approach for the design of functional semiconductors is presented, which utilizes the excellent optoelectronic properties of layered hybrid perovskites and the possibility to introduce a molecular photoswitch as the organic spacer. This concept is successfully demonstrated on a coumarin‐based system with the possibility to change the bandgap ...
Oliver Treske   +4 more
wiley   +1 more source

PRELIVE: A Framework for Predicting Lipid Nanoparticles In Vivo Efficacy and Reducing Reliance on Animal Testing

open access: yesAdvanced Functional Materials, EarlyView.
PREdicting LNP In Vivo Efficacy (PRELIVE) framework enables the prediction of lipid nanoparticle (LNPs) organ‐specific delivery through dual modeling approaches. Composition‐based models using formulation parameters and protein corona‐based models using biological fingerprints both achieve high predictive accuracy across multiple organs.
Belal I. Hanafy   +3 more
wiley   +1 more source

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