Results 81 to 90 of about 15,587 (201)

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Interrogating the synthetic likelihood of metal-organic frameworks: a digital discovery perspective. [PDF]

Chem Sci
Wu X, Jiang J.
europepmc   +1 more source

Non‐Noble Metal Nanocatalysts for Hydrogen Evolution

Advanced Science, EarlyView.
Recent overviews and latest developments of diverse classes of non‐noble catalysts for application toward high‐performance photocatalysis, thermocatalytic steam reforming, and electrocatalysis. Toward sustainability objectives, several advanced characterization tools in combination with the latest breakthroughs in machine learning for material ...
Lina Jaya Diguna, Gede Herry Arum Wijaya, Md Abdul Kuddus Sheikh, Tobias Haposan, Fidelis Stefanus Hubertson Simanjuntak, Arramel Arramel, Muhammad Danang Birowosuto, Konstantin Sergeevich Novoselov   +7 more
wiley   +1 more source

A Multipurpose Study of BaZrS₃ and BaHfS₃: Absolute Entropies, Thermal Decomposition, and Prediction of Intrinsic and Extrinsic Thermodynamic Stability. [PDF]

J Phys Chem C Nanomater Interfaces
Gibson A, Ciccioli A, Parkinson N, Testa R, Di Conzo C, Rossi M, Latini A, Vecchio Ciprioti S, Yetkin HA, Dale PJ, Woodfield B, Romagnoli L.   +11 more
europepmc   +1 more source

Functional Suppression of SCAP Triggers Endoplasmic Reticulum Stress‐Dependent Ferroptosis by Impairing Cholesterol Metabolism in Gastric Cancer

Advanced Science, EarlyView.
This study reveals a novel GC therapy targeting cholesterol homeostasis. Inhibiting the SCAP sterol‐sensing domain causes lethal ER stress via cholesterol accumulation, paradoxically forcing continuous synthesis that triggers ferroptosis. The findings link sterol sensing, metabolic dysregulation, and ferroptosis, establishing an anti‐cancer paradigm ...
Qianqian Xu, Guangzhao Pan, Lele Zhang, Xiangliu Chen, Kui Zhang, Yang Lu, Zibo Duan, Aiping Chen, Hailong Shen, Yuxi Zhang, Xiaowu Dong, Jinzhou Huang, Xing Huang, Kai Miao, Qian Hua, Fangfang Tao, Weidong Zhang, Jiang‐Jiang Qin   +17 more
wiley   +1 more source

A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods. [PDF]

J Chem Inf Model
Marciesky M, Simpson S, Keith J, Ng C.
europepmc   +1 more source

THEREDA – Thermodynamic Reference Database

, 2013
Moog, H. C., Bok, F.
openaire   +1 more source

Machine‐Learning Framework for Designing Stable Interfaces in All‐Solid‐State Lithium‐Ion Batteries

Advanced Science, EarlyView.
A data‐driven strategy is developed to discover coating materials for all‐solid‐state lithium batteries. Using calculations of interfacial reactivity, unsupervised pattern recognition, and machine‐learning prediction, the study identifies low‐reactivity compositional patterns and screens new lithium‐based oxide and polyanion candidates, extending ...
Sehyeok Park, Myeongcho Jang, Hun‐Gi Jung, Kyung Yoon Chung, Seungho Yu   +4 more
wiley   +1 more source

CBR-db: A Cheminformatic Database for Biochemical Reaction Analysis. [PDF]

ACS Synth Biol
Slocombe L, Millsaps C, Shahjahan MR, Narasimhan K, Walker SI.   +4 more
europepmc   +1 more source

Intrinsic Dual‐Phase Regulated GeSe2 Nanoparticles Triggered by Ball‐Milling Treatment for Photonic Multi‐Valued Logic Circuits

Advanced Science, EarlyView.
We report the solid‐state ball milling, a traditional, reliable, mass‐productive material processing, to prepare the air‐stable and dual‐phase GeSe2‐x nanoparticles with extended photodetection feasibility toward optical‐wavelength regions. We further display photonic multi‐valued logic (MVL) circuit through the employment of a hybrid PMMA/GeSe2‐x ...
An‐Ting Tsai, Chun‐Jen Wang, Pin‐Chao Liao, Chin Shan Lue, Chia‐Nung Kuo, Le Vo Phuong Thuan, Po‐Hsuan Hsiao, Chang‐Hyun Kim, Chia‐Yun Chen   +8 more
wiley   +1 more source