[HTML][HTML] Transformative strategies in photocatalyst design: merging computational methods and deep learning
J Liu, L Liang, B Su, D Wu, Y Zhang… - Journal of Materials …, 2024 - oaepublish.com
Photocatalysis is a unique technology that harnesses solar energy through in-situ
processes, operating without the need for external energy inputs. It is integral to advancing …
processes, operating without the need for external energy inputs. It is integral to advancing …
Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened range-separated hybrid functional
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is
a long-standing challenge for density functional theory. The recent Wannier-localized …
a long-standing challenge for density functional theory. The recent Wannier-localized …
Multiscale computational modeling techniques in study and design of 2D materials: recent advances, challenges, and opportunities
This article provides an overview of recent advances, challenges, and opportunities in
multiscale computational modeling techniques for study and design of two-dimensional (2D) …
multiscale computational modeling techniques for study and design of two-dimensional (2D) …
DFT Study on the Janus ZrSSe Monolayer for Its Potential Application in NO Gas Sensing
The growth of industry has resulted in increased global air pollution, necessitating the urgent
development of highly sensitive gas detectors. In this work, the adsorption of the Janus …
development of highly sensitive gas detectors. In this work, the adsorption of the Janus …
Metallic CoSb and Janus Co 2 AsSb monolayers as promising anode materials for metal-ion batteries
Structural symmetry breaking plays a pivotal role in fine-tuning the properties of nano-
layered materials. Here, based on the first-principles approaches we propose a Janus …
layered materials. Here, based on the first-principles approaches we propose a Janus …
Mechanically strong and room-temperature magnetocaloric monolayer VSi2N4 semiconductor
In the realm of emerging two-dimensional MoSi 2 N 4 family, the majority of research
endeavors gravitate toward their versatile physical properties, while their magnetocaloric …
endeavors gravitate toward their versatile physical properties, while their magnetocaloric …
Density functional theory prediction of thermoelectric properties of two-dimensional Janus HfXY (X≠ Y, X/Y= Cl, Br, I) monolayers with high carrier mobilities
SJ Huang, T Zhang, ZY Zeng, HY Geng, XR Chen - Vacuum, 2024 - Elsevier
Abstract Two-dimensional (2D) materials have garnered significant attention due to their
exceptional thermoelectric properties. In this study, 2D Janus HfXY (X≠ Y, X/Y= Cl, Br, I) …
exceptional thermoelectric properties. In this study, 2D Janus HfXY (X≠ Y, X/Y= Cl, Br, I) …
Heteropolyacid Ligands in Two-Dimensional Channels Enable Lithium Separation from Monovalent Cations
X Dong, X Ai, W He, Y Zhai, R Guo, YW Li, ZQ Ma… - ACS …, 2025 - ACS Publications
Extracting lithium from salt lakes requires ion-selective membranes with customizable
nanochannels. However, it remains a major challenge to separate alkali cations due to their …
nanochannels. However, it remains a major challenge to separate alkali cations due to their …
Topological Magnetic Textures Mediated Magnetocaloric Effect in Janus Monolayer
Topological magnetic textures (TMTs) such as skyrmions, merons, and vortices are
promising for next‐generation spintronic technology. Here, the prospect of TMTs in cooling …
promising for next‐generation spintronic technology. Here, the prospect of TMTs in cooling …
Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid …
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is
a long-standing challenge for density functional theory. The recently proposed Wannier …
a long-standing challenge for density functional theory. The recently proposed Wannier …