Results 131 to 140 of about 4,981 (238)

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

The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations. [PDF]

Chem Sci, 2019
Bettens T, Alonso M, Geerlings P, De Proft F.   +3 more
europepmc   +1 more source

Ultra‐Radiostable Covalent Conformationally Interlocked Networks Enabling a Universal Radiometal‐Labeling Platform for Cancer Radioembolization

Advanced Science, EarlyView.
Conjugated poly(imide dioxime)‐based microspheres establish a radiometal coordination‐driven conformational interlocked network with ultra‐high radiostability. This platform enables low‐temperature, multi‐radionuclide labeling for SPECT/PET/MRI imaging and radionuclide therapy. Mechanistic insights from EXAFS and DFT reveal enhanced stability, while in
Xiao Xu, Zhenwen Zhao, Yangjie Wang, Zhigang Liu, Zhijie Liu, Xiaoling Li, Zhichen Mao, Lu Xu, Gan Lin, Gang Liu, Hongjuan Ma   +10 more
wiley   +1 more source

Nanoscale Optical Inhomogeneities From Compositional Segregation Within Individual GaN‐on‐Si Quantum Wells

Advanced Science, EarlyView.
This work visualizes local variations in luminescence and relates them to nanoscale chemical inhomogeneities in single InxGa1−xN quantum wells. We demonstrate that the elemental segregation is only inherent to quantum wells with high indium content. Density functional theory shows this to be the result of strain‐induced phase stabilization, explaining ...
Jing‐Yang Chung, Tara P. Mishra, Zackaria Mahfoud, Thomas E. Gage, Jianguo Wen, Katherine P. Rice, Isabelle Martin, Li Zhang, Govindo J. Syaranamual, Stephen J. Pennycook, Silvija Gradečak, Pieremanuele Canepa, Michel Bosman   +12 more
wiley   +1 more source

Charting the Future of Stereoselective Carbohydrate Synthesis: The Essential Role of Cross‐Disciplinary Innovation

Advanced Science, EarlyView.
Cross‐disciplinary endeavors are blossoming across the broad chemical sciences. This perspective provides a glimpse into the rewarding interdisciplinary journey taken by the Charles Loh research group in pioneering the σ‐hole based catalytic glycosylation strategy.
Charles C. J. Loh
wiley   +1 more source

Plaid‐Like Spin Splitting and Chirality of Magnon Bands in Antiferromagnetic MnTe2

Advanced Science, EarlyView.
Helicity‐ and angle‐resolved Raman spectroscopy reveals chiral magnons in the non‐coplanar antiferromagnet MnTe 2. Combined with first‐principles calculations and spin‐wave theory, the results establish its altermagnetic character through circular Raman dichroism, reduced rotational symmetry, and a distinctive plaid‐like momentum‐space magnon spin ...
Dirk Wulferding, Daehyeon An, Jiwon Choi, Dongmin Moon, Youngsu Choi, Sivasakthi Kuppusamy, Sritharan Krishnamoorthi, Raman Sankar, Myung Joon Han, Se Kwon Kim, Kwang‐Yong Choi   +10 more
wiley   +1 more source

Targeted Multifunctional Fluorine‐Rich Copolymer Coating Design for Ambient‐Stable Prelithiated SiOC Anodes

Advanced Science, EarlyView.
A fluorine‐rich acrylate copolymer, poly (tridecafluorooctyl methacrylate‐co‐methyl methacrylate) (PFMMA), is introduced as a multifunctional protective coating to stabilize the prelithiated SiOC electrodes in humid conditions and preserve unimpeded interfacial ion/charge transport during redox reactions.
Rong Chen, Yixuan Fan, Congcong Zhang, Yinan Liu, Yun Zheng, Ruifeng Zheng, Yingying Shen, Pingshan Jia, Luojiang Zhang, Yongbing Tang, Huaiyu Shao   +10 more
wiley   +1 more source

Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction

Advanced Science, EarlyView.
Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen, Bapan Biswas, Apinya Ngoipala, Julia Wiktor, Ujjwal Pal, Shalini Singh   +5 more
wiley   +1 more source

Wake‐Up and Fatigue under Electrical Cycling in HfO2‐Based Ferroelectrics: Mechanisms and Strategies toward Reliable Devices

Advanced Science, EarlyView.
HfO2‐based ferroelectrics exhibit wake‐up and fatigue behaviors during electrical cycling, significantly affecting device endurance and reliability. These phenomena are governed by defect dynamics, including oxygen vacancy redistribution and charge trapping.
Hongseok Kim, Shinhyeong Lee, Hyojun Choi, Minseung Park, Hyunah Cho, Min Hyuk Park, Yunseok Kim   +6 more
wiley   +1 more source

Ferroelectric Catalysts in the Hydrogen Evolution Reaction: A Perspective

Advanced Science, EarlyView.
This perspective summarizes recent advances in ferroelectric (FE) catalysts for the hydrogen evolution reaction (HER). It first introduces HER fundamentals and FE mechanisms, then classifies FE catalysts into single‐phase, single‐atom‐modified, heterostructured, and other engineered types, with representative examples.
Rongxuan Lu, Weizhen Meng, Zhenxiang Cheng, Judy N. Hart, Michael Ferry, Sean Li, Wenxian Li   +6 more
wiley   +1 more source