Adsorption of explosive and hazardous compounds by cyclo[10]carbon and cyclo[14]carbon: A DFT study [0.03%]
基于DFT的环状碳簇对爆炸危险化合物吸附性能的研究
Qiong Wu,Zhihao Zheng,Siyang Cheng et al.
Qiong Wu et al.
The adsorption and detection of explosive and hazardous compounds are highly important for preventing accidents. In this study, two new synthesized cyclo[n]carbons (n = 10, C10. n = 14, C14) were employed as new sensors to adsorb six explos...
Surface interactions and radical generation in TCD decomposition: a DFT approach [0.03%]
DFT研究TCD分解的表面反应和自由基生成
Samantha E Knoth,Daniel Tunega,Adelia J A Aquino
Samantha E Knoth
Context: Exo-tetrahydrodicyclopentadiene (exo-TCD) is a key component of Jet Propellant-10 (JP-10), a high-density hydrocarbon fuel extensively used in aerospace applications. The addition of aluminum particles enhances f...
Stereochemical determination of hydroxylated derivatives of progesterone using DFT NMR calculations and DP4+ probability [0.03%]
基于DFT NMR计算和DP4+概率的孕酮羟基衍生物立体化学确定方法
Cassia R Rambo,Samuel F C Paula,André L M Porto et al.
Cassia R Rambo et al.
Context: Hydroxylated derivatives of progesterone are biologically relevant compounds obtained through regio- and stereoselective biotransformations, but determining their stereochemical configuration is challenging due t...
Adsorption of H [Formula: see text] S and SO [Formula: see text] in IRMOF-1: a computational study using DFT and GCMC simulations [0.03%]
采用DFT和GCMC模拟研究IRMOF-1中H[Formula: see text]S和SO[Formula: see text]的吸附行为
Isaac O M Magalhães,Nailton Martins Rodrigues,Daniel F Scalabrini Machado et al.
Isaac O M Magalhães et al.
Context: H 2 S and SO 2 are harmful gases found in nature and from industrial production. This study investigated their adsorption within IRMOF-1 cavities by means of periodic density functional theory. QTAIM-based ...
Exploration of a 7.O4O.7 dimeric liquid crystal using temperature-dependent Raman spectroscopy and comparison with density functional theory [0.03%]
基于温度依赖拉曼光谱的7-O4-07二聚液晶结构研究及其与密度泛函理论计算结果对比分析
Manoj Vishwakarma,Ranjeet Vishwakarma,Kritika Garg et al.
Manoj Vishwakarma et al.
Context: This article focuses on the temperature-dependent Raman spectroscopy analysis of a 7.O4O.7 dimeric liquid crystal, a single molecule. This dimeric compound consists of two symmetric monomers linked by a spacer. T...
DFT and TDDFT studies on π-conjugated ligands for copper sensing: analyzing electronic structures and optical performance [0.03%]
π共轭配体铜检测的DFT和TDDFT研究：分析电子结构和光学性能
Susheel,Abdullah Saad Alsubaie,Mukhtar Ahmed et al.
Susheel et al.
Context: Structural, bonding aspects and optical characteristics of a set of π-conjugated quinoline-based ligands (L1-L4) and coordinated copper (Cu2+) ion were investigated by using density functional theory (DFT) and t...
Influence of auxiliary acceptor substitution at D-A1-π-A2 structured highly efficient organic molecules for dye-sensitized solar cells using computational study [0.03%]
基于计算研究的D-A1-π-A2型高效有机分子辅助受体取代对染料敏化太阳能电池的影响
A Arunkumar
A Arunkumar
Context: This study used the PTRA-based molecule to design and investigate seven new donor-acceptor1-π-acceptor2 (D-A1-π-A2) organic dyes (PTRA1-PTRA7) for dye-sensitized solar cells (DSSCs). All dyes had an electron-A2...
From nonpolar to polar: the reconstruction mechanism of electronic structure in alkane C-C bonds induced by fluorine substitution [0.03%]
从非极性到极性：氟代诱导烷烃C-C键电子结构重建机制
Chuan Wang,Ziqiu Wang,Kun Yang et al.
Chuan Wang et al.
Context: The C-C bonds in alkanes are generally considered nonpolar covalent bonds, but the mechanism by which fluorine substitution affects the polarity and cleavage mode of C-C bonds in alkanes remains unclear. In this ...
Computational mechanistic study on N-nitrosation reaction of secondary amines [0.03%]
二次胺亚硝化反应的计算机制研究
Meire Y Kawamura,David J Ponting,Chris G Barber et al.
Meire Y Kawamura et al.
Context: The presence of potentially carcinogenic nitrosamines in drugs has been a worldwide concern, driving strategies to control or mitigate their formation to protect patient health. Understanding the critical factors...
DFT-based evaluation of covalent organic frameworks for adsorption, optoelectronic, clean energy storage, and gas sensor applications [0.03%]
基于密度泛函理论的共价有机框架在吸附、光电、清洁能源存储和气体传感器应用中的评价研究
Abhay P Srivastava,Brijesh K Pandey
Abhay P Srivastava
Context: Covalent Organic Frameworks (COFs), which are frameworks composed of light atoms held together by strong covalent bonds, are generating interest as potential materials for applications such as renewable energy an...