Spin Coupling in Symmetric and Asymmetric Allyl and Phenalenyl Diradicals Bridged by an Inverted Singlet-Triplet System [0.03%]
由反转单重态-三重态系统连接的对称和不对称烯丙基和菲伦基两自由基中的自旋耦合
Marco Tommaso Barreca,Francesco Di Maiolo
Marco Tommaso Barreca
Organic diradicals bridged by inverted singlet-triplet (InveST) units have recently emerged as promising molecular platforms for spin-optical functionality, enabling optical control of spin-spin interactions within a fully organic framework...
Bonding and Electronic Structure Analyses of Homoleptic 18-Electron Sandwich Complexes of Fe and Cr with Peristylane-like Cages and Their Aza and Oxa Analogues [0.03%]
具有类似Peristylane基笼的铁和铬夹心配合物的成键及电子结构分析及其亚胺和醇类类似物
Rohan Sharma,Pankaz K Sharma
Rohan Sharma
A comprehensive computational investigation of bonding, electronic structure, and stability of homoleptic 18-electron sandwich complexes of iron (Fe) and chromium (Cr) with [5]- and [6]-peristylanes, and their aza- and oxo-substituted deriv...
Polarization-Driven Reversible Switching between Weak and Strong Coupling in Plasmonic Nanocavities [0.03%]
等离激元纳米腔中弱强耦合的可逆调控
Yueweiying Wang,Xuetong Wei,Xiaoshuang Tian et al.
Yueweiying Wang et al.
Achieving dynamic control of light-matter coupling regimes in plasmonic nanocavities at room temperature is pivotal for quantum technologies but remains challenging due to limitations in polarization-selective excitation efficiency. Here, w...
Nery Villegas-Escobar,Alejandro Toro-Labbé
Nery Villegas-Escobar
The dimensionless Marcus coefficients, β and γ, derived from the Marcus equation for activation free energy, are fundamentally connected to both reaction free energy and intrinsic activation free energy. Their introduction establishes a n...
Multiple Resonance Fluorophores as Potential High-Mobility Organic Semiconductors [0.03%]
多重共振荧光团作为高性能有机半导体的潜力研究
Nikita O Dubinets,Dmitry I Dominskiy,Dmitry A Filipenkov et al.
Nikita O Dubinets et al.
Many organic electronic devices, especially organic field-effect transistors─basic elements of logic circuits, require organic semiconductors with high charge-carrier mobility. In this study, we computationally show that such high mobiliti...
Shapes of Benzyl Benzoate: A Rotational Spectroscopic and Computational Study [0.03%]
苯甲酸苄酯的构象：旋转光谱和计算研究
Mohamad H Al-Jabiri,Mohammad A Anshasi,Jiarui Ma et al.
Mohamad H Al-Jabiri et al.
To gain molecular-level insights into how weak intramolecular noncovalent interactions govern the conformational preference of large semivolatile organic compounds, benzyl benzoate (BnBz), an ester with terminal benzyl and phenyl groups, wa...
Mark A Johnson
Mark A Johnson
Joseph A Fournier,Etienne Garand,Christopher J Johnson et al.
Joseph A Fournier et al.
Fingerprinting Uranium Oxides with Electron Energy Loss Spectroscopy Supported by Theoretical Computations [0.03%]
基于理论计算的电子能量损失谱在铀氧化物中的应用
Jacopo Carbone,Barbora Bártová,Thomas La Grange et al.
Jacopo Carbone et al.
Uranium oxides occur in a variety of phases that differ in their crystal structure and uranium oxidation states. Electron energy loss spectroscopy (EELS) is one of the few techniques that has sufficient spatial resolution and sensitivity to...
Computation of Partial Auger Decay Widths from Complex-Valued Equation-of-Motion Coupled-Cluster Energies [0.03%]
基于复值方程-of-运动耦合集群能量计算部分Auger衰变宽度
Florian Matz,Angelos Gkogkos,Thomas-C Jagau
Florian Matz
We discuss the computation of partial Auger decay widths with equation-of-motion ionization-potential coupled-cluster (EOMIP-CCSD) theory in the framework of non-Hermitian quantum mechanics (NHQM). In NHQM, the decaying character of metasta...