Results 211 to 220 of about 170,778 (310)

Asymmetric Electrostrain/Electrobending in Piezoelectric Ceramics: Role of Defect Dipoles or Oxygen Vacancies

Advanced Science, EarlyView.
Defect‐configurational origins of the asymmetric apparent electrostrain are revealed in different piezoelectric ceramics via atomic‐scale visualization of defect configurations. Migration of oxygen vacancies leads to the electrobending effect in N2‐sintered BaTiO3, while defect dipoles in Ba0.99TiO2.99 generate true asymmetric electrostrain without ...
Jie Wang, Geng Huangfu, Hongjie Zhang, Tiannan Yang, Zhenhua Ma, Jingsheng Chen, Yun Liu, Yiping Guo   +7 more
wiley   +1 more source

Correction to "Ab Initio Design of Molecular Qubits with Electric Field Control". [PDF]

J Am Chem Soc
Morrillo WT, Cumming HIJ, Mattioni A, Staab JK, Chilton NF.   +4 more
europepmc   +1 more source

Surface Fermi Level Modulation of Photoanode by Optimized Conducting Nanoparticle Heterointerfaces for Enhanced Photoelectrochemical Water Splitting

Advanced Science, EarlyView.
Optimizing the heterointerface coverage of the conducting Ni2P nanoparticles on the surface of BVO photoanode manipulates the surface Fermi‐level modulation, which significantly enhances photoelectrochemical oxygen evolution reaction. Our multiscale simulations and experimental results reveal that an optimal Ni2P coverage of 9.4% pins the surface Fermi
Phuong Thi Pham, Seulgi Ji, Unbeom Baeck, Yuankai Li, Duong Nguyen Nguyen, Won Tae Hong, Yang You, John Moraros, Kyoungsuk Jin, Jun Young Lee, Chan‐Hwa Chung, Tae‐Hoon Kim, Jongwook Park, Heechae Choi, Jung Kyu Kim   +14 more
wiley   +1 more source

Subspace Method of Moments for <i>Ab Initio</i> 3-D Single Particle Cryo-EM Reconstruction. [PDF]

SIAM J Imaging Sci
Hoskins J, Khoo Y, Mickelin O, Singer A, Wang Y.   +4 more
europepmc   +1 more source

Dielectric‐Confinement‐Induced in‐Plane Photoelectric Anisotropy in Isotropic Quasi‐1D γ‐GaS Nanoribbon

Advanced Science, EarlyView.
We investigate the geometry‐governed optoelectronic anisotropy arising from dielectric confinement in quasi‐1D γ‐GaS nanoribbons with intrinsically isotropic atomic structures. Dielectric mismatch between the nanoribbon and its surroundings leads to a general polarization‐dependent photoresponse during near‐field scattering.
Jiawei Jing, Jiamei Chen, Xing Xin, Peisong Peng, Zhihao Wu, Weiheng Zhong, Hanyu Zhang, Wanfu Shen, Jihua Zhang, Yuwei Shan, Yuanzheng Li, Xingang Zhao, Wei Xin, Fang Wang, Weida Hu, Haiyang Xu, Yichun Liu   +16 more
wiley   +1 more source

Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM. [PDF]

Proc Natl Acad Sci U S A
Saha A, Pattison AJ, Bustillo KC, Mittan-Moreau DW, Brewster AS, Zhang J, Ercius P.   +6 more
europepmc   +1 more source

Single‐Atom Intercalation‐Driven Topological Ferroelectric Metal for High‐Performance Hydrogen Evolution Reaction

Advanced Science, EarlyView.
Single‐atom Cu intercalation enables porous AB3 monolayers to integrate ferroelectricity, metallicity, topology, and hydrogen evolution catalysis in one platform. Switchable FE polarization modulates work function and hydrogen adsorption thermodynamics, providing an electrically controllable route to activate basal‐plane HER activity in topological ...
Rongxuan Lu, Jian Zhang, Jialin Gong, Wenxian Li, Gang Zhang   +4 more
wiley   +1 more source

Insights into the Reactivity of Brookite TiO₂ Nanorods in Liquid Water from Ab Initio Molecular Dynamics Simulations. [PDF]

ACS Catal
Agosta L, Zollo G, Selloni A.
europepmc   +1 more source

Wide Temperature Zero Thermal Expansion in Al Matrix Composites with High Thermal Conductivity

Advanced Science, EarlyView.
Strain engineering strategy is implemented on the negative thermal expansion (NTE) phase Zn1.6Mg0.4P2O7 within composites, where Al matrix‐induced compressive strain drives uniform polyhedral and unit cell evolution, thereby enabling broad and consistent thermal compensation efficacy and obtaining good thermal performance.
Jinrui Qian, Feixiang Long, Yiqing Liu, Longlong Fan, Mingqing Liao, Qilong Gao, Hao Lu, Dexiang Gao, Le Kang, Yuzhu Song, Xiuzhu Han, Yue Sun, Naike Shi, Chang Zhou, Jun Chen   +14 more
wiley   +1 more source

Unraveling Charge and Energy Transfer in a Singlet Fission Donor-Acceptor Complex: An <i>Ab Initio</i> Quantum Dynamical Study. [PDF]

J Chem Theory Comput
Thalmann KS, Coto PB, Thoss M.
europepmc   +1 more source