TGMin-MLP: a new package for predicting the structures of the mono- and poly-nuclear clusters by the machine learning method [0.03%]
基于机器学习方法预测单核和多核簇结构的新软件包TGMin-MLP
Yu Cheng,Shu-Wen Zhang,Xin-Yu Dai et al.
Yu Cheng et al.
Context: Nuclear power provides a sustainable energy with high efficiency and develops fast in the past decades. To process the nuclear wastes, the behaviors, structures, coordination number, and average radius of solvate...
Exploring strain-induced variations in electronic structure and optical properties of MoSi2N4/WSSe heterostructure [0.03%]
应变工程调控二硫化钨/二氮化钼垂直异质结的电子结构和光学性能研究
Jianwen Li,Jie Li,Zixu Liu et al.
Jianwen Li et al.
Context: The development of two-dimensional van der Waals heterostructures for optoelectronic and photocatalytic applications demands precise control over band alignment and light absorption. This study addresses the chal...
The influence of particle size on the critical cooling rate for Al-Mg metal-glass formation in laser powder bed fusion: a molecular dynamics approach [0.03%]
基于分子动力学的激光粉末床熔合中颗粒尺寸对Al-Mg金属玻璃形成临界冷却速率影响研究
Narges Rahmani,Milad Moradi Ganjeh,Soroush Parvizi et al.
Narges Rahmani et al.
Additive manufacturing of aluminum alloys, particularly laser powder bed fusion (LPBF), is widely used to fabricate complex industrial components. Understanding the influence of particle size on the critical cooling rate (CCR) is essential ...
First-principles insights into structural distortion, charge transfer, and electronic modulation in Mn-doped nanographene fragment [0.03%]
第一性原理揭示Mn掺杂纳米石墨烯片段中的结构畸变、电荷转移和电子调制的见解
K S Al-Namshah
K S Al-Namshah
Context: Carbon-based nanostructures have attracted considerable attention because of their tunable physicochemical properties and promising applications in nanoelectronics and catalysis. In particular, transition-metal d...
Machine learning-assisted high-throughput virtual screening of novel energetic materials [0.03%]
基于机器学习的高通量虚拟筛选新型含能材料
Jing Yang,Huiran Wang,Luyang Zhang et al.
Jing Yang et al.
Context: High-energy density materials (HEDMs) are indispensable for defense and a wide range of industrial applications. A core challenge in their development is achieving an optimal balance between high energy performan...
Mechanistic DFT investigation of the cycloaddition reaction of nitrones with allene-propargyl equilibria toward isoxazoline and isoxazolidine derivatives [0.03%]
氮氧
Ibrahima Ngom,Mohamed Oussama Zouaghi,Imen Ferchichi et al.
Ibrahima Ngom et al.
Context: This work presents a density functional theory investigation of the [3+2] cycloaddition reactions between nitrones and dipolarophiles originating from allene-propargyl equilibria, leading to isoxazoline and isoxa...
A DFT investigation on the chemisorption mechanism and coordinate bonding of chromium by polyphenol-silica composites: insights from NCI and QTAIM analyses [0.03%]
基于NCI和QTAIM分析的多酚-硅胶复合体化学吸附机理及配位键合的DFT研究
Fatur Assyidiq,Dino Dewantara,Ambo Intang et al.
Fatur Assyidiq et al.
Context: Chromium (Cr) pollution from industrial effluents requires the development of efficient, robust remediation technologies. This study investigated the molecular mechanism of Cr(VI) reduction and its subsequent imm...
Complexation mechanism of 12-crown-4-ether-calix[4]arene with Li+: toward efficient recycling of end-of-life lithium-ion batteries [0.03%]
12冠醚- calix [4]_arene与Li +的配位机理：面向废弃锂离子电池的高效回收
Yuhang Chen,Wenjin Zhang,Liang Xu et al.
Yuhang Chen et al.
Context: In this study, a novel extractant, 12-crown-4-ether-calix[4]arene (12C4@C[4]A), was designed for the selective recovery of lithium from the leach solution of end-of-life lithium-ion batteries. Density functional ...
Multi-scale synergistic mechanism of ESO-MDI-modified asphalt investigated by molecular dynamics and rheological characterization [0.03%]
基于分子动力学及流变学的ESO-MDI改性沥青多尺度协同机理研究
Zijia Xiong,Jinxiang Hong,Zhenghong Xu et al.
Zijia Xiong et al.
Asphalt pavement is a critical component of transportation infrastructure, and the development of renewable bio-based modifiers offers a promising strategy for improving asphalt performance and sustainability. This research involved the syn...
Artur Brotons-Rufes,Simona Russo,Doaa R Ramadan et al.
Artur Brotons-Rufes et al.
Context: The reliability of density functional theory (DFT) calculations for planar π-extended palladacycles can be strongly affected by the modelling of the surrounding chemical environment. In the present study, standa...