Strong field ionization and dissociation dynamics of vinyl bromide (C2H3Br) initiated by few-cycle pulses [0.03%]
少周期脉冲激发乙烯基溴(C2H3Br)的强场电离及解离动力学
Temitayo A Olowolafe,Godfred Boakye Adusei,Deep Mukherjee et al.
Temitayo A Olowolafe et al.
Photoelectron-photoion (PEPICO) and photoion-photoion (PIPICO) coincidence measurements, coupled with a few-cycle intense laser field, were employed to investigate strong field ionization/dissociation dynamics of vinyl bromide (C2H3Br). The...
Photophysical tuning via piperazine nitrogen torsion in a ferrocene-aminonaphthalimide derivative [0.03%]
通过哌嗪氮扭转调节铁掺杂有机化合物的光物理性质
Christina Eleftheria Tzeliou,Demeter Tzeli
Christina Eleftheria Tzeliou
Molecules respond to changes in their environment which may affect their photophysical properties. This computational study uses DFT and TD-DFT methods to investigate how the environmental changes tune photophysical properties in a ferrocen...
Adsorption of toxic gases by transition metal doped Ti2CO2 MXene: a DFT study [0.03%]
掺杂过渡金属的Ti2CO2MXene材料吸附毒气的密度泛函理论研究
Wenjin Miao,Jinyi Li,Ruiying Zhang et al.
Wenjin Miao et al.
MXenes are a new class of two-dimensional (2D) materials that have attracted significant attention in numerous sensor applications due to their excellent properties. To address the urgent need for the efficient detection of toxic gases (suc...
Investigation of the microstructure, mechanical behavior, and electrochemical performance of dual-polymer-based composite solid-state electrolytes [0.03%]
基于双聚合物复合固态电解质的微观结构、力学行为和电化学性能研究
Liang Fu,Detao Kong,Yaolong He et al.
Liang Fu et al.
Solid polymer electrolytes (SPEs) and inorganic solid electrolytes (ISEs) represent the two primary categories of solid-state electrolytes, yet both exhibit inherent limitations. Composite solid polymer electrolytes (CSPEs), which incorpora...
Reactions of hydrogen atoms with fluorene (C13H10): infrared spectra of 9 H-fluoren-9-yl (C13H9) and monohydrofluorenyl (1 H-, 2 H-, 3 H-, and 4 H-C13H11) radicals isolated in solid para-hydrogen [0.03%]
氢原子与菲（C13H10）反应：固态顺式氢中9位和单取代的氟烯基自由基（1H-,2H-,3H-及4H-C13H11）的红外光谱研究
Kamal K Mishra,Yuan-Pern Lee
Kamal K Mishra
Fluorene (C13H10), a polycyclic aromatic hydrocarbon (PAH) identified in the Cold Bokkeveld meteorite, contains both five- and six-membered rings and is considered as a structural precursor to C60. In this study, we report the formation of ...
DFT insights into optoelectronic properties of a 1 : 1 perylene : TCNQ cocrystal as a near-infrared absorber for photovoltaic applications [0.03%]
基于密度泛函理论的飞秒瞬态吸收光谱研究及其在光电子性质的研究：一种1:1酞菁：TCNQ共晶作为光伏应用的近红外吸收体
Arkalekha Mandal,Chris Erik Mohn,Yusuf Chanchangi et al.
Arkalekha Mandal et al.
With the advent of lightweight photovoltaic materials with room-temperature solution processing ability, organic materials have emerged as a particularly promising family of candidates. Organic cocrystals comprising π-electron-rich donors ...
Non-adiabatic origin of roaming OH dynamics in the formic acid dimer dication [0.03%]
非绝热起源的甲酸二聚体二阳离子中OH漫游动力学现象
Saroj Barik,Ester Livshits,Roi Baer et al.
Saroj Barik et al.
Ionization of molecular clusters can trigger chemical reactions and drive chemical evolution even at very low temperatures, influencing chemistry in interstellar, atmospheric, and planetary environments exposed to ionizing radiations. To in...
Ground and low-lying electronic states of the diatomic molecule TiV from quantitative multireference ab initio calculations [0.03%]
基于定量多参考从头算的TiV二聚分子低激发态的研究
Magdalene Liosi,Aristotle Papakondylis
Magdalene Liosi
The lowest electronic states of the transition intermetallic TiV molecule have been studied by first principles employing the multireference configuration interaction technique and large correlation consistent basis sets. The ground state w...
Spatially resolved visualization of long-lived charge carriers in Al-doped SrTiO3 by time-resolved microscopy [0.03%]
时空解析的掺Al的SrTiO3中长寿命载流子的成像研究
Kana Matsumoto,Yuki Nakatsukasa,Daisuke Ioka et al.
Kana Matsumoto et al.
Al-doped SrTiO3 (SrTiO3:Al) exhibits exceptional performance for photocatalytic overall water splitting, yet the microscopic origins of its long-lived charge carriers remain insufficiently understood. Pattern-illumination time-resolved phas...
ψ-BCN monolayers as emerging 2D materials: effects of hydrogen passivation on structure, stability, and functionality [0.03%]
氢饱和对ψ-BCN单层结构、稳定性和功能的影响
Dilna Azhikodan,Debesh R Roy,Marcus Einert et al.
Dilna Azhikodan et al.
Two-dimensional (2D) materials with non-hexagonal topologies provide a promising platform for investigating unconventional electronic, optical, and mechanical properties. Using density functional theory (DFT), we investigate the structural,...