Results 231 to 240 of about 2,378 (305)

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Molecular Dynamics Simulation of Silicone Oil: Degradation upon Oscillatory Testing. [PDF]

Polymers (Basel)
Puhlmann P, Zahn D.
europepmc   +1 more source

Symmetry‐Driven Unconventional Magnetoelectric Coupling in Perovskite Altermagnets: From Bulk to the Two‐Dimensional Limit

Advanced Science, EarlyView.
The symmetry‐driven coexistence of altermagnetism and (anti)ferroelectricity in perovskites shows a strong dimensional dependence. Upon reducing the system from bulk to the two‐dimensional limit, only C‐type antiferromagnetic order retains ferroelectrically switchable altermagnetism, whereas A‐ and G‐type orders become conventional antiferromagnets ...
Zhou Cui, Ziye Zhu, Xunkai Duan, Bowen Hao, Xianzhang Chen, Jiayong Zhang, Tong Zhou   +6 more
wiley   +1 more source

Two fast algorithms for finding the solution of the lower Hessenberg quasi-Toeplitz linear system from Markov chain. [PDF]

Sci Rep
Fu Y, Jiang X, Zheng Y, Jiang Z.
europepmc   +1 more source

Transferable Deep Reinforcement Learning With Edge‐Contour‐Depth Fusion for Autonomous Wireless Capsule Endoscopy Navigation

Advanced Science, EarlyView.
This study presents an anatomical landmark‐guided DRL framework for autonomous wireless capsule endoscopy navigation. Using a lightweight edge‐contour‐depth fusion module, it achieves over 97% coverage across diverse gastric anatomies. To ensure reliability, a two‐stage sim‐to‐real pipeline with an adaptive dynamic programming controller mitigates ...
Haoxuan Wu, Haitao Gao, Qingyang Liu, Sishen Yuan, Haiyang Fang, Mingwu Su, Baijia Liang, Yongzun Yang, Long Bai, Wenzhen Dong, Dihong Xie, Shijian Su, Jiewen Lai, Shing Shin Cheng, Zhen Li, Xiuli Zuo, Hongliang Ren   +16 more
wiley   +1 more source

Visual and Patient-Reported Outcomes After Bilateral Implantation of Two Enhanced Monofocal IOLs. [PDF]

J Clin Med
Giglio R, Milan S, Leonelli R, Verdimonti E, Grotto A, Presotto M, Soccio G, Zeppieri M, Turco G, Tognetto D.   +9 more
europepmc   +1 more source

Structural and Compositional Effects on the Scintillation Properties of Fast Emitting Metal‐Organic Frameworks

Advanced Science, EarlyView.
The crystalline structure, the atomic numbers of the constituent elementsand the size of MOF crystals each influence their photoluminescence and scintillation properties in distinct ways. Together, these factors provide valuable guidelines for designing systems with optimized performance and tunable timing characteristics, arising from the synergistic ...
Francesca Cova, Jacopo Perego, Biplab Joarder, Nobuhiro Yanai, Anna Vedda, Silvia Bracco, Angiolina Comotti, Angelo Monguzzi, Irene Villa   +8 more
wiley   +1 more source

Quantification of system resilience through stress testing using a predictive analysis of departure dynamics in a [Formula: see text] queue with multiple vacation policy. [PDF]

Sci Rep
Marjasz R, Kempa WM, Kovtun V.
europepmc   +1 more source