Electronic structure and magnetothermal properties of the Janus VSeTe monolayer manipulated by carrier doping [0.03%]
载体掺杂调控的Janus VSeTe单层的电子结构和磁热性质研究
Yue Yang,Shuai-Kang Zhang,Jun-Kang Jiang et al.
Yue Yang et al.
Two-dimensional (2D) ferromagnetic materials with high magnetic crystalline anisotropy energy and high Curie temperature are in high demand for magnetic storage devices. In this work, we employ first-principles calculations and Monte Carlo ...
Correction: Azothiophene-based molecular switches: influence of substituent position and solvent environment on photophysical behavior [0.03%]
关于分子开关的文章更正：取代基位置及溶剂环境对硫茚类分子光物理行为的影响
Xin Zhang,Konstantinos T Kotoulas,P M Anuththara Bandaranayake et al.
Xin Zhang et al.
Correction for 'Azothiophene-based molecular switches: influence of substituent position and solvent environment on photophysical behavior' by Xin Zhang et al., Phys. Chem. Chem. Phys., 2026, https://doi.org/10.1039/d5cp03027g.
Published Erratum
Physical chemistry chemical physics : PCCP. 2026 Jan 20. DOI:10.1039/d6cp90009g 2026
Regulating the electrode potential offset in perovskite solar cells for boosting interfacial charge transfer [0.03%]
通过调节钙钛矿太阳能电池的电极电位偏置来促进界面载流子传输
Qiong Wang,Mengfan Xue,Kaijian Zhu et al.
Qiong Wang et al.
In perovskite solar cells (PSCs), the interfacial charge transfer is adjusted by a band offset to improve the device performance. However, the band offset cannot explain some abnormal phenomena of interfacial charge transfer. In this study,...
A dynamically reconfigurable terahertz metasurface enabled by hybrid Ge2Sb2Te5 and VO2 phase-change materials [0.03%]
一种基于Ge2Sb2Te5和VO2混合相变材料的太赫兹重新配置超表面
Guan Wang,Mingna Chu,Jijuan Jiang et al.
Guan Wang et al.
A multifunctional terahertz metasurface is proposed, which is designed based on temperature-controllable phase-change materials. Through the synergistic modulation of Ge2Sb2Te5 (GST225) and vanadium dioxide (VO2), the metasurface achieves l...
Enhancing the magnetic properties (Curie temperature and magnetic anisotropy energy) of a 2D MXene (Ca2C) by stacking a vdW heterostructure with silicene [0.03%]
通过与硅烯堆垛的范德华异质结构增强二维MXene(Ca2C)的磁性性质(居里温度和磁各向异性能量)
Jonas Anversa,Rogério José Baierle,Paulo César Piquini
Jonas Anversa
First-principles calculations within spin polarized density functional theory (SP-DFT) were used to study the stability, and the electronic and magnetic properties of a vdW heterostructure by stacking an MXene (Ca2C) and silicene, forming t...
Phase equilibria and thermodynamic properties of the nickel(II) methanesulfonate-methanesulfonic acid-water system [0.03%]
镍(II)甲磺酸-甲磺酸-水体系的相平衡和热力学性质
Femke Derison,Xu Jia,Luc Van Meervelt et al.
Femke Derison et al.
Methanesulfonic acid (MSA) is a promising reagent for hydrometallurgy, but the fundamental chemistry of methanesulfonate salts remains largely underexplored. Given the important role of nickel in cathode-active materials of lithium-ion batt...
High-entropy FeCoNiCrCe layered double hydroxides by facile pulse current electrodeposition as high performance electrocatalysts for the oxygen evolution reaction [0.03%]
用于析氧反应的高性能电催化剂的高熵FeCoNiCrCe层状双氢氧化物的简便脉冲电流电沉积合成方法
Xinyu Yang,Qianqiao Chen
Xinyu Yang
A high-entropy strategy can promote the electrocatalytic activity of catalysts through a synergistic electronic environment. In this work, a high-entropy FeCoNiCrCe LDH was in situ constructed on a nickel foam substrate via facile pulse cur...
DFT investigation of AunMo (n = 2-12) clusters: the barrierless hydrogen adsorption behavior of Au9Mo [0.03%]
Au_nMo(n=2-12)簇的DFT研究: Au_9Mo的无能垒储氢行为
Ngo Thi Lan,Nguyen Van Dang,Nguyen Thi Mai et al.
Ngo Thi Lan et al.
Bimetallic gold-molybdenum clusters have attracted considerable attention for their potential in hydrogen-related applications, including catalysis and energy storage. In this study, we employ density functional theory to systematically inv...
Effect of bridge type on electronic structure and rectification in molecular junctions [0.03%]
桥连类型对分子结电子结构和整流行为的影响研究
Morad M El-Hendawy,Hend S Abd Elkhair,Mahmoud M A Mohamed
Morad M El-Hendawy
This study links the chemistry of isolated molecules with the physics of two-probe systems by exploring the role of molecular bridges in rectification through density functional theory (DFT) and nonequilibrium Green's function (DFT-NEGF) me...
Defect evolution and molecular transformation in the crystalline region of polyacrylonitrile fibers during irradiation-heat pre-oxidation: integrated simulation and experimental study [0.03%]
辐射热条件下聚丙烯腈纤维晶区内缺陷演化及分子转换：整合仿真与实验研究
Meng Wu,Ruiqi Shao,Amna Siddique et al.
Meng Wu et al.
Defects generated during the pre-oxidation of polyacrylonitrile (PAN)-based carbon fibers can significantly affect the ultimate quality of the resultant carbon fibers. Introducing irradiation in the pre-oxidation process has emerged as a po...