Results 101 to 110 of about 877,520 (249)

Orientation‐Engineered Insulator‐Metal Transition in Vanadium Dioxide

Advanced Science, EarlyView.
Crystallographic orientation engineering in VO2/TiO2 heterostructures enables tunable insulator‐metal transitions. The high‐Miller‐index (102) orientation breaks in‐plane mirror symmetry, inducing anisotropic transport, while its inclined oxygen channels accelerate protonation kinetics.
Xuanchi Zhou, Xiaohui Yao, Wentian Lu, Chunwei Yao, Xiaomei Qiao   +4 more
wiley   +1 more source

Topological indices of cographs

, 2019
The Wiener index, the Harary index and edge-Wiener index are classic and well-known topological indices for the characterization of molecular graphs. Firstly, we give the formulae and algorithms for these topological indices of the complements of trees ...
Benediktovich, V.I., Lepin, V.V., Talmaciu, M.   +2 more
core  

Interfacial Electric Field Engineering of High‐Entropy Heterostructures Triggering Self‐Limiting Reconstruction for Industrial‐Scale Electrocatalysis

Advanced Science, EarlyView.
An interfacial electric field engineering strategy is proposed to trigger the self‐limiting surface reconstruction of high‐entropy heterostructures. Driven by this built‐in field, the controlled sacrificial leaching of W evolves a robust active layer, enabling exceptional oxygen evolution performance and ultrastability at ampere‐level current densities
Liang Yan, Yueqi Zhang, Bing Zhang, Jingyi Ye, Hao Li   +4 more
wiley   +1 more source

Programmable Topological Magnetic Textures in Above‐Room‐Temperature 2D Ferromagnet Fe3GaTe2

Advanced Science, EarlyView.
This work demonstrates the programmable generation and deterministic modulation of magnetic skyrmion bags with high‐order topological numbers in the above‐room‐temperature 2D ferromagnet Fe3GaTe2 (FGaT) via current‐pulse control. Furthermore, highly efficient electrical manipulation and current‐driven parallel motion of these high‐order topological ...
Hanqing Shi, Yilian Xi, Jingwei Zhang, Jiaqi Liu, Zhizhen Ren, Shilei Zhang, Weichang Hao, Haifeng Feng, Yi Du   +8 more
wiley   +1 more source

On topological co-index polynomials for predictive modeling of the physicochemical properties of antiviral drugs

Scientific Reports
This study investigates the potential of topological co-indices and their polynomials as computational tools for predicting the physicochemical properties of antiviral compounds targeting the Ebola virus.
Summeira Meharban, Asad Ullah, Shahid Zaman, Assmaa Abd-Elmonem, Parvez Ali, Neissrien Alhubieshi, Melaku Berhe Belay   +6 more
doaj   +1 more source

Learning Work Function via Implicit Reasoning on Electrostatic Potential Landscapes

Advanced Science, EarlyView.
StructPot‐CLR establishes a cross‐modal contrastive learning framework that aligns the crystal structures of 2D materials with plane‐averaged electrostatic potential landscapes for physically informed work‐function prediction. The model achieves an MAE of 0.265 eV and an R2 of 0.902 on the held‐out test set while accurately preserving key morphological
Haoyu Wan, Yue Wu, Tianhao Su, Deng Pan
wiley   +1 more source

A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design

Advanced Science, EarlyView.
MolDBG is a site‐aware, sequence‐only framework that unifies drug‐target affinity prediction, binding‐site identification, and affinity‐conditioned molecular generation for structured proteins. Guided by multi‐task binding‐site supervision, it aligns interaction‐critical residues before learning drug‐target representations and simultaneously infers ...
Gang Luo, Qianqian Zhang, Chenhao Wang, Zhiheng Yi, Alex Jinpeng Wang, Jing Tang, Min Li   +6 more
wiley   +1 more source

STWave: Fine‐Scale Spatial Structure Discovery in Microscopic‐Resolution Spatial Transcriptomics via Patchwise Wavelet Graphs

Advanced Science, EarlyView.
STWave transforms massive microscopic‐resolution spatial transcriptomics into interpretable fine‐scale tissue maps through patch‐wise inference, wavelet‐based multi‐scale encoding, and dual‐domain reconstruction. It reduces noise while preserving weak spatial signals, enabling efficient analysis of 6 40 000 spots of 2.47 GB GPU memory and revealing ...
Tao Jiang, Songming Zhang, Xiaofeng Chen, Xiongtao Xiao, Wenming Cao, Weikai Li, Tong Zhao, Bing Li, Xinyue Xu, Zhongshan Li   +9 more
wiley   +1 more source

Degree-based topological indices of iron (II) chloride.

Degree-based topological indices of iron (II) chloride.
Hao Zhou (136535), Muhammad Farhan Hanif (17720305), Hasan Mahmood (17720308), Muhammad Kamran Siddiqui (5835578), Samuel Asefa Fufa (17720311), Mazhar Hussain (298375)   +5 more
core   +1 more source

Uncoupling Type I Interferon Benefits From Inflammatory Toxicity: Transformer‐Prioritized Precision Agonists for Potent and Safer Cancer Immunotherapy

Advanced Science, EarlyView.
A Transformer‐based AI framework, DLINP, screens millions of compounds to identify Co68, a cobalt‐pincer organometallic complex that biases TLR4‐MD2 signaling toward antitumor interferon activation while suppressing inflammatory toxicity through an early TLR4‐SYK‐STAT1 axis.
Xuefei Guo, Yang Zhao, Xianle Rong, Xingyu Chen, Xiao Wang, Tianyi Liu, Yunfei Xie, Yushu Zou, Pingsen Zhao, Qiang Liu, Fuping You   +10 more
wiley   +1 more source