Rationalization of experimental photoelectron spectra of the cyanocyclopentadienide anion (CpCN-) via vibronic coupling theory [0.03%]
基于振动耦合理论的氰基环戊二烯阴离子（CpCN-）实验光电子谱的诠释
Shyam Sharan Tripathi,Sakshi Yadav,Poulami Pal et al.
Shyam Sharan Tripathi et al.
This work reports the vibronic coupling study of the first four electronic states of the cyanocyclopentadienide anion (CpCN-) including both adiabatic and nonadiabatic treatments. For adiabatic calculations, wave-packet-density maps are cal...
Atmospheric fate of CF3CF2CH2OCH3 (HFE-365mcf3) initiated by OH radicals and Cl atoms: insights into the mechanisms, conformer-weighted kinetics, and atmospheric loss processes [0.03%]
羟基自由基和氯原子引发的CF₃CF₂CH₂OCH₃(HFE-365mcf3)的大气命运：机制、构象加权动力学及大气损耗过程的见解
Rabu Ranjan Changmai,Samsung Raja Daimari,Anand Kumar Yadav et al.
Rabu Ranjan Changmai et al.
Hydrofluoroethers, such as 1,1,1,2,2-pentafluoro-3-methoxypropane (HFE-365mcf3), are widely used as alternatives to various ozone-depleting substances, yet a molecular level understanding of their tropospheric oxidation chemistry remains in...
Tailoring intramolecular charge transfer (ICT) dynamics for dual emission: a route to single-molecule white light emission [0.03%]
用于双发射的分子内电荷转移(ICT)动力学的定制化：单分子白光发射的一种方法
Sathiaraj Richard,Shamla Pulath,Sumit Kumar et al.
Sathiaraj Richard et al.
Herein, we present an imidazole-based single-molecule white light-emitting organic luminophore with efficient intramolecular charge transfer characteristics. Steady-state studies indicate that the lowest excited state is primarily governed ...
From illumination to prediction: a kinetic model for photoredox catalytic activity [0.03%]
从光照射到预测：光氧化还原催化活性的动力学模型
Ádám Madarász,Péter Pál Fehér,András Stirling
Ádám Madarász
Photocatalysis is a powerful tool in synthesis, although the key factors that determine its performance are not fully understood. We present a kinetic model for evaluating photocatalytic performance that can be used both to interpret experi...
Fatima Shoeb,István Szalai
Fatima Shoeb
The interplay between nonlinear kinetics and transport can govern pattern formation in chemical and biological systems, yet the role of flow in feed-driven oscillatory systems remains incompletely understood. Sustained patterns require a co...
Molecular magnetic X-ray scattering with ultrashort X-ray free-electron lasers: from spin-orbit dynamics to Berry phase detection [0.03%]
基于超短X射线自由电子激光的分子磁学X射线散射研究：从自旋轨道动力学到贝里相位探测
Bowen Dong,Xiaoyu Mi,Ming Zhang et al.
Bowen Dong et al.
The emergence of X-ray free-electron lasers (XFELs) with attosecond capabilities has opened unprecedented opportunities for probing ultrafast spin dynamics in molecules. Magnetic X-ray scattering (MXS), while well-established in condensed m...
From excited-state dynamics to product selectivity: theoretical insights into the photoinduced chemistry of aza-diarylethenes [0.03%]
从激发态动力学至产物选择性：论氮杂茋光化学的理论见解
Martina Hartinger,Henry Dube,Carolin Müller
Martina Hartinger
Aza-diarylethenes (aDAEs) are a novel class of photoswitches, which undergo reversible C-N bond formation upon irradiation. Previous experimental studies on aDAEs, differing in the heterocyclic aryl cores and substituents at the sp3-carbons...
Giant transmitted Goos-Hänchen amplification via high-Q resonant tunneling for angle-interrogation refractometry [0.03%]
高品质因子共振隧穿的大角度折射率传感_goos-hänchen放大效应
Jian Tao,Fenping Cui,Fenglin Xian et al.
Jian Tao et al.
We report a prism-coupled multilayer platform that combines near-unity optical throughput with giant transmitted Goos-Hänchen (GH) displacements by engineering a high-Q resonant-tunnelling state in an inorganic dielectric stack. Two Bragg ...
Computational investigation of formaldehyde adsorption on nitrogen-doped-γ-graphyne: modulation by an external electric field and mechanical strain [0.03%]
计算研究氮掺杂-γ-石墨炔上甲醛吸附：外部电场和机械应变的调节作用
Upasana Nath,Rimi Chyrmang,Manabendra Sarma
Upasana Nath
Gas sensor devices are gaining widespread attention due to their vast potential for environmental and pollution monitoring applications. The current work investigates the sensing potential of the N-doped-γ-graphyne monolayer towards the fo...
Enhancing high-voltage cycling stability of LiCoO2via a cyclized polyacrylonitrile coating [0.03%]
通过环化聚丙烯腈涂层提高LiCoO2高压循环稳定性
Xiangnan Dai,Guojun Zha,Kexin Chen et al.
Xiangnan Dai et al.
High voltage (4.6 V) is crucial for enhancing the specific capacity of lithium cobalt oxide (LiCoO2, LCO) materials; however, this approach significantly compromises their stability. In this study, a cPAN-LCO-3 material was prepared by a si...