Study on the thermal oxidation mechanism of oleic acid based on density functional theory [0.03%]
基于密度泛函理论的油酸热氧化机理研究
Qiantong Huang,Mengfan Niu,Keqiang Lai et al.
Qiantong Huang et al.
Context: Lipid oxidation degrades food quality by producing harmful aldehydes, ketones, and acids. This study integrates density functional theory (DFT) and kinetic analysis to elucidate the thermal oxidation mechanism of...
Chitosan-supported graphite as an anodic counter electrode for stable organic solar cell applications: insight from first-principles studies [0.03%]
基于第一性原理的用于稳定有机太阳能电池的壳聚糖支撑石墨阳极对电极的研究启示
David O Idisi,Evans M Benecha,Joseph K O Asante et al.
David O Idisi et al.
The course for improving the stability and electronic transport properties of electrode materials is crucial for obtaining high-performance organic solar cells and warrants attention. The current study explores the potential of graphite as ...
Ab initio study of spin-crossover mechanism in Fe(II) complexes with thiazole-based chelating ligands using density functional theory [0.03%]
基于密度泛函理论的含噻唑类螯合配体的二价铁配合物自旋过渡机制从头算研究
Koussai Lazaar,Fatma Aouaini,Beriham Basha et al.
Koussai Lazaar et al.
Context: Spin-crossover (SCO) phenomena in Fe(II) complexes, especially those with octahedral coordination, are of growing interest for their potential in molecular electronics, sensors, and memory devices. These material...
Electronic, optical, and mechanical properties of novel h-C [Formula: see text] N [Formula: see text] and h-C [Formula: see text] N [Formula: see text] carbon nitride monolayers from first principles [0.03%]
基于第一性原理的新型单层h-C3N4和h-C10N12碳氮化物的电子、光学及力学性质
Jose A S Laranjeira,Kleuton A L Lima,Nicolas F Martins et al.
Jose A S Laranjeira et al.
Context: We theoretically designed and systematically characterized two novel two-dimensional carbon nitride monolayers, h-C 10 N 3 and h-C 9 N4, based on interconnected acepentalene motifs. Using density functio...
A molecular dynamics study of spontaneous imbibition of water in silica nanoslits [0.03%]
分子动力学研究硅纳米缝隙中水的自发吸入现象
Shundong Yuan,Yuanwu Zhang,Lisha Ma et al.
Shundong Yuan et al.
Context: Spontaneous imbibition plays an important role in enhancing oil recovery for shale oil reservoirs after hydraulic fracturing. In this work, the spontaneous imbibition of the water-oil system in the hydroxylated s...
Influence of Gaussian calculation method settings on QSRR model accuracy for DFT-calculated phenolic acid solubility energy [0.03%]
高斯计算方法设置对DFT计算的酚酸溶解能QSRR模型准确性的影响研究
Hongyue Li,Shiyuan Sun,Zhou Fang et al.
Hongyue Li et al.
Context: Quantitative structure-retention relationship is a key method for rapidly predicting the retention time of compounds. However, there have been few systematic studies on the application of QSRR to predict the rete...
New sensors based on DNA base pairs: DFT, QTAIM, and NCI-RDG study [0.03%]
基于DNA碱基对的新传感器的研究:DFT、QTAIM和NCI-RDG方法研究
Mona Boudiaf,Nour Elyakine Amraoui,Henry Chermette
Mona Boudiaf
Context: Toxic agents in the environment represent a serious threat to human life and pose a major problem, which has led scientists to conduct continuous research into methods for detecting and removing them from the env...
A DFT-elucidated mechanism of red-light-induced desulfurization: the role of excited states in C-S cleavage of dibenzothiophene models [0.03%]
基于DFT的红光诱导脱硫反应机制研究：激发态在二苯并噻吩模型C-S断裂中的作用
Ismail Ismail,Dino Dewantara,Ambo Intang et al.
Ismail Ismail et al.
Context: SOx emissions from diesel fuel necessitate the development of efficient and environmentally friendly desulfurization technologies. This study investigates the catalyst-free photochemical desulfurization mechanism...
First-principles study on the electronic, transport, optical and mechanical properties of cubic boron phosphide [0.03%]
六方氮化硼和磷化硼的电子、光学及力学性能的第一性原理研究
Jing-Yi Xia,Juan Gao,Zheng-Tang Liu et al.
Jing-Yi Xia et al.
Context: This study employs density functional theory (DFT) to investigate the structural, electronic, transport, optical, and mechanical properties of cubic boron phosphide (c-BP), intending to elucidate its structure-pr...
Molecular Pöschl-Teller oscillator-based modeling of ozone thermal properties [0.03%]
基于分子Pöschl-Teller振子的臭氧热性质模型研究
B D V Mathew,R D Musa,M Salawu et al.
B D V Mathew et al.
Context: A hybrid vibrational model is developed to study the thermal properties of ozone (O3), using the molecular Pöschl-Teller (MPT) oscillator to describe the symmetric stretch mode, while treating the remaining vibr...