1,337 datasets found

We investigate twisted double bilayer graphene (TDBG), a four-layer system composed of two AB-stacked graphene bilayers rotated with respect to each other by a small angle. Our...

Progress in the development of rechargeable Ca-ion batteries demands the discovery of potential cathode materials. Transition metal oxides are interesting candidates due to...

<p>The vibrational frequency of carbon monoxide (CO) adsorbed on ceria-based catalysts serves as a sensitive probe for identifying exposed surface facets, provided...

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain...

Charge neutrality and their expected itinerant nature makes excitons potential transmitters of information. However, exciton mobility remains inaccessible to traditional optical...

<p>The substantial consumption of lithium (Li) ions and sluggish reaction kinetics at the anode detrimentally impact the deliverable energy and fast-charging capability of...

<p><span>Bimetallic hydroxides based on iron group metals (i.e., Fe, Co, and Ni) are well-known electrocatalysts for the oxygen evolution reaction (OER). Tremendous...

<div> <div>Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to...

<p>Metal organic frameworks (MOFs) have a promising perspective as oxygen evolution reaction (OER) electrocatalysts due to their high surface areas and tunable structures....

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