Results 101 to 110 of about 141,196 (301)

Ab initio study of HfPdY (Y = Si, Ge, Sn): insights into electronic, optical, and thermoelectric behavior

Discover Chemistry
This work presents a comprehensive first-principles investigation of the structural, electronic, optical, and thermoelectric properties of half-Heusler alloys HfPdX (X = Si, Ge, Sn) using density functional theory within the generalized gradient ...
Rilwan O. Balogun, I. Otete, C. A. Ejelonu, Akudo P. Ijezie, Edith Ofor, M. I. Babalola   +5 more
doaj   +1 more source

Geometrical and thermodynamic stability of govaniadine scaffold adducts with dopamine receptor D1

Results in Chemistry
Govaniadine, an isoquinoline alkaloid first isolated from Corydalis govaniana Wall., has been reported to possess multiple biological properties. Its potential as a possible dopamine receptor D1 modulator has been assessed in this research work along ...
Ram Lal Swagat Shrestha, Binita Maharjan, Timila Shrestha, Bishnu Prasad Marasini, Jhashanath Adhikari Subin   +4 more
doaj   +1 more source

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

Review on Clustering and Aggregation Modeling Methods for Distribution Networks with Large-Scale DER Integration

Energies
As the global response to climate change and energy crises accelerates, the large-scale integration of heterogeneous distributed energy resources (DERs) is rapidly transforming traditional passive distribution networks into active distribution networks ...
Ye Yang, Yetong Luo, Jingrui Zhang
doaj   +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

Structure-Based Discovery of TEAD Protein Inhibitors Targeting the Hippo Pathway in Cancer: An Integrative Computational Study

Chemistry Proceedings
The TEA domain (TEAD) transcription factors are important parts of the Hippo signaling cascade and are important therapeutic targets in cancer research because they help control cell growth, avoid apoptosis, and cause tumors to form.
Purva R. Borkar, Rahul D. Jawarkar, Pravin N. Khatale, Pramod V. Burakle   +3 more
doaj   +1 more source

Superatom Distortion Induces Triferroicity and Spin Splitting in Two‐Dimensional Antiferromagnets

Advanced Science, EarlyView.
The incorporation of superatoms into a 2D square lattice induces symmetry breaking, thereby enabling concurrent coupling among magnetism, ferroelectricity, and ferroelasticity. This strategy achieves triferroic behavior—characterized by spin‐split antiferromagnetic ground states—and offers a viable pathway toward energy‐efficient spintronic devices ...
Zhen Gao, Fengxian Ma, Guoping Gao, Weizhen Meng, Ying Liu, Yandong Ma, Yalong Jiao   +6 more
wiley   +1 more source

Carbon Interlayer with Uniformly Anchored ZnO Nanoparticles: Surface‐Energy‐Driven Coble Creep for Practical Anode‐Free Solid‐State Batteries

Advanced Science, EarlyView.
We used a zinc oxide–carbon composite interlayer (ZnO@C) via the electron‐beam (e‐beam) irradiation method to fabricate a cost‐effective, high‐energy‐density, anode‐free solid‐state battery. Chemical anchoring between the ZnO and carbon enabled uniform nanoscale morphology, mitigating the high surface energy of the ZnO NPs.
Joonhyeok Park, Jeongheon Kim, Seungwoo Lee, Jaeik Kim, Il Woo Ock, Seunggun Choi, Jooheon Sun, Gunwoo Cha, Seungmin Han, Hyungjun Lee, Jun Lim, Hyun‐Suk Kang, Jiung Cho, Jong Sung Jin, Seho Sun, Ungyu Paik, Taeseup Song   +16 more
wiley   +1 more source

Grain Boundary‐Driven Lattice Dynamics in a Solid‐State Li‐Ion Conductor

Advanced Science, EarlyView.
Grain boundaries in Li3OCl${\rm Li}_3{\rm OCl}$ are shown to significantly alter its lattice dynamics and induce Li‐ion vibrational hardening and anion softening. These changes hinder ion transport while promoting electronic conductivity and instability.
Jack M. Hemingway, James A. Quirk, Erli Lu, James A. Dawson   +3 more
wiley   +1 more source

Faster and Durable: A Cell‐to‐System Validation of a Low‐Degradation Fast‐Charge Protocol for Li‐Ion Batteries

Advanced Science, EarlyView.
A physics‐based framework resolving graphite phase‐separation dynamics establishes a predictive, degradation‐aware fast‐charging methodology for commercial Li‐ion batteries. The resulting model‐informed protocol achieves 20%–80% state‐of‐charge in 14 min while matching the long‐term degradation of a commercial 25‐minute EV strategy.
Marco Lagnoni, Francesco Giuseppe Quilici, Davide Cademartori, Claudio Scarpelli, Uways Nurulain Mithoowani, Federica Barontini, Alessandro Ruvio, Monica Puccini, Giovanni Lutzemberger, Maria Paola Carpanese, Antonio Bertei   +10 more
wiley   +1 more source