Results 111 to 120 of about 15,459,849 (275)

Enhancing Quasi‐Two‐Dimensional Electronic Structure in Bi2O2Se via Chlorine Substitution

Advanced Science, EarlyView.
We demonstrate chlorine substitution as an effective strategy to transform Bi2O2Se into an exfoliatable van der Waals superlattice. Key electronic band feature, including indirect bandgap, effective mass is well preserved, while the 2D character of the system is sufficiently enhanced.
Yong‐Zhen Jiang, Qi‐Xun Wen, Xiang Xu, Su‐Tao Sun, Feng‐Fan Ren, Zi‐Xuan Zhou, Xing‐Yuan You, Yu‐Cheng Kan, Zheng Zhang, Jie‐Yi Liu, Yu‐Zhou Zhao, Zheng‐Tai Liu, Mao Ye, Shu‐Hua Yao, Jian Zhou, Yan‐Bin Chen, Zhong‐Kai Liu, Yu‐Lin Chen, Yang‐Yang Lv, Cheng Chen   +19 more
wiley   +1 more source

Mechanistic Studies on the Surface Reactions of Aluminum–Lithium Alloy Oxides

Aerospace
Aluminum–lithium (Al-Li) alloys have attracted great interests in aerospace, solid propellants, and explosives industries. However, the practical use of Al-Li remains challenging because of instability during storage.
Jiageng Xiong, Lijun Bao, Nijing Guo, Mi Zhang, Hua Hou, Yong Wu, Baoshan Wang   +6 more
doaj   +1 more source

Machine Learning Potential for Calcium Silicate Hydrates With Broad Compositional and Structural Diversity

Advanced Science, EarlyView.
Existing machine learning potentials remain limited in their ability to generalize across the broad chemical and structural variability of C–S–H. Here, a representative DFT‐labeled dataset is constructed through large‐scale model generation, redundancy‐controlled screening, first‐principles optimization, and targeted sampling of non‐equilibrium ...
Yunjian Li, Cheng Chen, Roland J.‐M. Pellenq, Zongjin Li, Jiaping Liu   +4 more
wiley   +1 more source

Transfer learning for molecular property predictions from small datasets

AIP Advances
Machine learning has emerged as a new tool in chemistry to bypass expensive experiments or quantum-chemical calculations, for example, in high-throughput screening applications.
Thorren Kirschbaum, Annika Bande
doaj   +1 more source

Quantum-Chemical Calculations of Technetium Radiopharmaceuticals

East European Journal of Physics
The synthesis of radiopharmaceuticals is a major task of nuclear medicine, and Technetium-99m (99mTc) has ideal nuclear properties for non-invasive nuclear medical diagnostics by single-photon emission computed tomography (SPECT) – a cheaper method than
K. Vus, V. Trusova, V. Romashyna, U. Malovytsia, O. Zhytniakivska, G. Gorbenko   +5 more
doaj   +1 more source

Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH2

, 2011
Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 ...
张东辉, MichaelA.Collins, 周勇, 傅碧娜, 王春锐   +4 more
core  

Electron-N₂⁺ scattering and dynamics [PDF]

, 2015
Molecular nitrogen, N₂, is the most abundant molecule in the terrestrial atmosphere. Its cation N₂⁺ is therefore prevalent in the earth's ionosphere as well as in nitrogen plasmas produced for reasons varying from lightning strikes to combustion.
Little, DA
core  

Trap‐Programmable Ruddlesden–Popper Perovskite Nanocrystals for Persistent Optoelectronic Memory and Photonic Synapses

Advanced Science, EarlyView.
This work presents trap‐programmable Ruddlesden–Popper perovskite nanocrystals for ultralong‐lived optical memory and photonic synapses. Layer‐controlled octahedral distortion modulates trap depth and carrier‐storage kinetics, enabling persistent luminescence beyond 5000 s at room temperature.
Xuanyu Zhu, Qi Liu, Qi Wei, Hui Ren, Luwei Zhou, Jiangbo Peng, Yuxuan Chen, Jiatong Wang, Leyi Zhao, Pengzhi Wang, Xue Hao, Ting Wang, Mingjie Li   +12 more
wiley   +1 more source

Cr1/4NbSe2‐Single Crystal Growth and Evolution of Antiferromagnetic Correlated States

Advanced Science, EarlyView.
High‐quality single crystals Cr1/4NbSe2 were synthesized and comprehensively characterized for the first time. Advanced structural, electronic, and magnetic measurements uncover a correlated antiferromagnetic state, resolving longstanding inconsistencies regarding magnetic behavior derived from earlier polycrystal studies.
Nour Abdelrahman, Bastian Rubrecht, Matheus Felipe de Souza Barbosa, Mahdi Behnami, Dmitriy Efremov, Daniel Wolf, Martin Valldor, Alexey A. Popov, Stanislav M. Avdoshenko, Marco Naumann, Martin Knupfer, Vladislav Kataev, Alexey Alfonsov, Anja U. B. Wolter, Michael Mertig, Bernd Büchner, Silke Hampel   +16 more
wiley   +1 more source

Mapping Ab Initio Physical Theories to Computational Chemistry Methods: The Contributions of Classical Mechanics, Thermodynamics and Statistical Mechanics,Electromagnetism, Relativity, Quantum Mechanics, and Quantum Field Theory

Ab initio quantum chemistry aims to predict molecular properties solely from fundamental physical constants and system composition, without empirical parameterization. This review elucidates how this endeavor is built upon an interdependent hierarchy of physical theories, each contributing essential concepts and introducing inherent approximations. We
openaire   +1 more source