Difluorinated Cyclohexanes: Energetics and Intra- and Intermolecular Interactions [0.03%]
二氟环己烷的内能及分子间相互作用力研究
Matheus P Freitas
Matheus P Freitas
Fluorinated cyclohexanes are essential building blocks for high-performance molecules, including ion carriers and liquid crystals. This quantum-chemical study evaluates the relative energies of all difluorinated cyclohexane isomers, highlig...
Spontaneous Mirror-Symmetry Breaking Destabilizes Racemates: A Route to Homochirality and Reversed Chemical Selectivity [0.03%]
手性分子自发镜像对称性破缺导致消旋体的不稳定：同手性的形成和化学选择性逆转的新机制
Josep M Ribó,Jean-Claude Micheau,Thomas Buhse
Josep M Ribó
Several models and experiments yielding to spontaneous mirror-symmetry breaking (SMSB) have been revisited. It is concluded that all show first-order autocatalytic dynamics for the emergence of an enantiomeric excesses (ee). However, first-...
High-Throughput Photocatalysis for Generating Reliable Datasets Analyzed by Machine Learning [0.03%]
基于机器学习分析的高通量光催化可靠数据集的生成
Mark Croxall,Reece Lawrence,Jiaqi Gong et al.
Mark Croxall et al.
Photocatalysis is an environmentally conscious tool for removing contaminants from water. Novel photocatalytic materials are often measured on ability to degrade a small number of analytes, which may not be indicative of broader applicabili...
An Automatic Pathway Searching Strategy in Enzyme Catalysis: A Case Study of LmCpfC [0.03%]
酶催化作用的自动路径搜索策略：LmCpfC案例研究
Yuhong Lin,Yong Shen
Yuhong Lin
To mitigate the artificial intervention on the exploration of the enzyme reaction mechanisms, an automatic pathway searching strategy based on discrete path sampling(DPS) is firstly employed to explore the reaction pathway of enzyme catalys...
Exploring the Potential of Self-Supported Laser-Induced Graphene-Cobalt Oxide Electrodes for Alkaline Electrolysis [0.03%]
自支撑激光诱导石墨烯-氧化钴电极在碱性电解中的应用探索
Otávio A L Alves,Thiago A S Soares,Lara F Loguercio et al.
Otávio A L Alves et al.
A simple, fast, and cost-effective strategy to fabricate self-supported electrodes based on laser-induced graphene (LIG) decorated with cobalt oxide (LIG-CoO) for oxygen evolution reaction (OER) in alkaline media is reported. The method inv...
Entanglement of CH4 and CO2 Chemistries in Plasma-Assisted Dry Reforming of Methane [0.03%]
等离子体辅助甲烷干式重整中CH4和CO2化学的纠缠关系研究
Nils Hansen,Emma C Litzer,Leonid Sheps et al.
Nils Hansen et al.
Plasma-assisted dry reforming of methane converts methane (CH4) and carbon dioxide (CO2) into valuable chemicals. To gain further chemical kinetic insights into this process, laboratory-scale experiments is combined using isotopically label...
Probing the Hybrid σ/π-Holes in sp2-Hybridized Chalcogen Bond Donors and their Complexes with Ammonia [0.03%]
研究sp²杂化硫族键供体及其与氨的复合物中的混合σ/π-穴现象
Kirk A French,Daniel P Devore,Thomas L Ellington et al.
Kirk A French et al.
sp- and s p 2 $s p^{2}$ -hybridized chalcogen bond (ChB) donor molecules, an ammonia acceptor molecule, and the corresponding 1:1 donor-acceptor complexes formed between them are computed with density functional theory. Adding an allelic...
Construction of Beyond Born-Oppenheimer-Based Diabatic Surfaces of o- [Formula: see text] [Formula: see text] [Formula: see text] Radical Cation: Calculation of Photoelectron and Mass-Analyzed Threshold Ionization Spectra [0.03%]
基於超越Born-Oppenheimer法的o-[公式] [公式][公式] 阳离子adiabatic面系的构建：基于光电子和质量分析阈值离子化的谱图计算
Saikat Hazra,Subhali Basu,Soumya Mukherjee et al.
Saikat Hazra et al.
Theoretically "exact" and numerically "accurate" Beyond Born-Oppenheimer (BBO)-based diabatic Hamiltonian for an aromatic radical cation, namely, o- C 6 $_{6}$ H 4 $_{4}$ F 2 + $_{2}^{+}$ , is constructed theoretically for the...
Nucleophilic Control of BODIPY Decay Pathways: A Quantum Mechanical Study [0.03%]
BODIPY衰变路径的亲核控制：量子力学研究
Peng Cui,Zichao Ling,Zhiwei Li
Peng Cui
This study employs density functional theory to investigate nucleophilic substitution effects on photophysical properties of 3,5-substituted meso-(4-bromophenyl) BODIPY derivatives. BODIPY compounds with chloride, methoxy, cyano, fluoro, et...
Applications of Inorganic Hybrid Rare-Earth Materials in Biological Diagnostics, X-Ray Imaging, and Lighting Display [0.03%]
无机杂化稀土材料在生物诊断、X射线成像和照明显示中的应用
Zihao Chen,Xinyi Lin,Meifang Yang et al.
Zihao Chen et al.
As strategic critical resource, rare-earth luminescent materials exhibit irreplaceable performance advantages in bioimaging, X-ray detection, and lighting displays due to their unique electronic layer structures. Their core luminescence mec...