Results 211 to 220 of about 205,731 (294)

Predicting material properties by integrating high-throughput experiments, high-throughput ab-initio calculations, and machine learning. [PDF]

Sci Technol Adv Mater, 2020
Iwasaki Y, Ishida M, Shirane M.
europepmc   +1 more source

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

Effect of Hydrostatic Pressure on the <i>g</i> Tensor and Hyperfine Coupling Constants of the Nitroxide Radical Characterized by <i>Ab Initio</i> Calculations. [PDF]

J Phys Chem Lett
Gurgenidze A, Krylov AI, Takahashi S.
europepmc   +1 more source

A Hydrogen‐Releasing Nanozyme Engineers a Mitochondrial ROS Amplifier for Self‐Sustaining Catalytic Immunotherapy

Advanced Science, EarlyView.
We developed a RhPd‐H nanozyme that integrates enhanced POD‐mimetic catalytic activity with thermally triggered H2 release. H2 shields and reprograms mitochondria to continuously leak endogenous ·O2−. This dual‐path ROS spatially and temporally disrupts redox homeostasis, inducing persistent oxidative stress for tumor suppression and antitumor immunity,
Mingfan Shi, Jingrui Cao, Tong Wu, Guang Yang, YaWen Yang, Shixin Zhang, Wenwen Su, Hongyu Chu, Yangyang Zhao, Shan Jiang, Qiong Wu, Dongxu Jiao, Fangfang Chen   +12 more
wiley   +1 more source

Ultrasound Activated Piezoelectric Dural Patches to Drive Endogenous Neural Stem Cell–Mediated Repair Traumatic Brain Injury

Advanced Science, EarlyView.
This study presents a wireless, non‐invasive strategy for neural repair by developing a biodegradable piezoelectric dural patch that, under transcranial ultrasound, generates localized electrical fields to drive endogenous neural stem cells toward neuronal differentiation and functional integration.
Pengbo Zhou, Qingyuan Wu, Yang Wu, Runzhe Huang, Wei Li, Hanjie Niu, Hongtao Sun, Huiyu Liu   +7 more
wiley   +1 more source

Magnetoelectric Nanoparticle‐Based Wireless Brain–Computer Interface: Underlying Physics and Projected Technology Pathway

Advanced Science, EarlyView.
Magnetoelectric nanoparticles (MENPs) enable fully wireless, minutely invasive neuromodulation, and potentially neural recording, by converting magnetic into electric and, conversely, electric into magnetic fields, respectively, at high spatiotemporal resolution.
Elric Zhang, Max Shotbolt, Mostafa Abdel‐Mottaleb, Shawnus Chen, Victoria Andre, Jieyuan Tian, Jonathan Shulgach, Max Murphy, Brian Noga, Ping Liang, Darcy Griffin, Douglas Weber, Marta Pardo, Salvador Pane, Sakhrat Khizroev   +14 more
wiley   +1 more source

Type‐II Dirac Fermions in Monolayer In2O: Interplay of Magnetotransport, Spin Hall Effect, and Superconductivity

Advanced Science, EarlyView.
First‐principles calculations reveal that monolayer In2O${\rm In}_2{\rm O}$ hosts type‐II Dirac fermions near the Fermi level, which split into Weyl points under spin‐orbit coupling. The material exhibits negative and giant magnetoresistance, a pronounced spin Hall effect, and phonon‐mediated superconductivity at 1.5 K, establishing it as a unique ...
Qing‐Bo Liu, De‐Ming Feng, Wen‐Neng Zhao, Yu‐Yang Zhao, Lun Xiong, Xing‐Yi Tan, Hua‐Hua Fu   +6 more
wiley   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations. [PDF]

Molecules, 2019
Nunzi F, Di Erasmo B, Tarantelli F, Cappelletti D, Pirani F.   +4 more
europepmc   +1 more source

Engineering of Crystal and Domain Structures in Epitaxial Y:HfO2 Thin Films by YSZ Substrate Miscut

Advanced Science, EarlyView.
We investigate how YSZ substrate miscut influences crystal structure and domain formation in epitaxial Y‐doped HfO2 thin films. Using magnetron sputtering, high‐resolution X‐ray diffraction, atomic‐resolution scanning transmission electron microscopy, and first‐principles calculations, we systematically examine the characteristics of thickness‐ and ...
Jun Young Lee, Hyung‐Jin Choi, Kun Hee Ye, Haneul Choi, Byeong‐hyeon Lee, Min‐Seok Kim, Dong‐Hun Han, June Hyuk Lee, Sung Ok Won, Tae Heon Kim, Hye Jung Chang, Jung‐Hae Choi, Seung‐Hyub Baek   +12 more
wiley   +1 more source