Engineering Fast Reverse Intersystem Crossing and Radiative Decay in [1,2,4]Triazolo[1,5-a]pyridine-Based TADF Emitters via Donor Strength and Positional Control of Dihedral Angle and Reorganization Energy: A Density Functional Theory Study [0.03%]
基于[1,2,4]三氮唑[1,5-a]吡啶的TADF发射器中通过供体强度和二面角及重组能位置控制工程快速反向互系统穿越和辐射衰减：密度泛函理论研究
Chetan Saini,Jin Suk Chung,Sung Gu Kang
Chetan Saini
Achieving a balance between the radiative decay rate (kr) and the reverse intersystem-crossing (rISC) rate (krISC) persists as a fundamental hurdle in thermally activated delayed-fluorescence (TADF) emitters because the processes depend opp...
Assessing Constrained Nuclear-Electronic Orbital Theory for the Floppy CH5+ Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra [0.03%]
约束核电子轨道理论在“ floppy CH5+ ”离子中的应用：几何依赖的零点效应对该离子结构、氢原子重组动力学及模拟红外光谱的影响
Yiwen Wang,Zehua Chen,Yuzhe Zhang et al.
Yiwen Wang et al.
Recently, constrained nuclear-electronic orbital (CNEO) theory has been developed to incorporate nuclear quantum delocalization and zero-point effects into quantum chemistry calculations and ab initio molecular simulations. Motivated by dis...
Chemical Modification-Regulated Excited-State Dynamics and Charge Separation in TPA-C60 Donor-Acceptor Systems: A Nonadiabatic Molecular Dynamics Study [0.03%]
TPA-C60 donor-受体系统中化学修饰调控的激发态动力学和电荷分离：非定域分子动力学研究
Rui-Dong Zhao,Rui-Bin Liu,Gui-Lin Zhang et al.
Rui-Dong Zhao et al.
Understanding and regulating photoinduced charge-transfer dynamics in donor-acceptor (D-A) systems are crucial for the development of high-performance organic solar cells (OSCs). In this work, the excited-state properties and nonadiabatic d...
Accurate Prediction of Inverted Singlet-Triplet Excited States Using Self-Consistent Spin-Opposite Perturbation Theory [0.03%]
基于自洽的自旋相反微扰理论精确预测单三激发态能隙
Nhan Tri Tran,Hoang Thanh Nguyen,Lan Nguyen Tran
Nhan Tri Tran
The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, opens a new door in photophysics with major implications for OLED technology. However, accurately predicting negative singlet-triplet energy gaps typically...
Theoretical Carbon K-Edge X-ray Absorption Signatures of Twisted Intermediates and Hydration Reactivity in UV-Excited Nucleosides [0.03%]
紫外光激发的核苷中螺旋中间体和水合作用反应的理论碳K边X射线吸收信号研究
Shunsuke Adachi,Kazuki Fukunishi,Toshinori Suzuki
Shunsuke Adachi
Ultraviolet excitation of pyrimidine nucleosides leads to the ultrafast formation of a ground-state twisted intermediate featuring a highly distorted C5═C6 double bond. Here, we present a theoretical study on the feasibility of carbon K-ed...
Mechanistic Insights into the Cascade Reactivity of 1,6-Enynes with Arylsulfonyl Chlorides [0.03%]
1,6-烯炔与芳基磺酰氯级联反应的机制研究
Selçuk Eşsiz
Selçuk Eşsiz
A comprehensive mechanistic study of the transformations of 1,6-enyne derivatives with radical species was conducted using density functional theory (DFT) computations. The combined conceptual DFT and DFT analyses elucidate the mechanistic ...
Time-Resolved Photoelectron Spectroscopy of 1,3-Dimethyluracil and 1,3-Dimethylthymine [0.03%]
1,3-二甲基尿嘧啶和1,3-二甲基胸腺嘧啶的时间分辨光电子能谱研究
Wenping Wu,Yuhuan Tian,Baihui Feng et al.
Wenping Wu et al.
The ultraviolet-induced electronic relaxation dynamics of 1,3-dimethyluracil and 1,3-dimethylthymine are investigated using the femtosecond time-resolved photoelectron spectroscopy (fs-TRPES) method. In both cases, an ultrashort time consta...
Mechanism of Color Purity Regulation in Multiresonance Thermally Activated Delayed Fluorescence Emitters: Vibronic Coupling and Nonadiabatic Dynamics Analysis [0.03%]
多共振热激活延迟荧光发射体纯色调控机制：振动耦合与非绝热动力学分析
BoWen Tang,XiaoNing Liu,YiZi Meng et al.
BoWen Tang et al.
Multiresonance thermally activated delayed fluorescence (MR-TADF) emitters are renowned for their intrinsic narrowband emission characteristics. However, practical MR-TADF materials often exhibit nonnegligible spectral broadening. Herein, w...
Burak A Tufekci,Isuru R Ariyarathna,Shiying Wang et al.
Burak A Tufekci et al.
Anion photoelectron spectroscopy (aPES) of the uranium dicarbide molecular anion, UC2-, was performed in conjunction with ab initio electronic structure calculations to investigate the molecular and electronic structures of anionic and neut...
Reaction Kinetics of Methyl Vinyl Ketone Oxide with Carboxylic Acids: Experimental and Theoretical Insights into Atmospheric Conditions [0.03%]
甲基乙烯酮氧化物与羧酸反应的动力学：大气条件下的实验和理论洞察
Shoma Hoshino,Hiroo Hata,Yusuke Yoshigoe et al.
Shoma Hoshino et al.
Criegee intermediates (CIs) formed via alkene ozonolysis play an important role in tropospheric oxidation chemistry. Methyl vinyl ketone oxide (MVKO), an isoprene-derived CI, is expected to have a significant impact in regions with high bio...