相关论文: Conservation laws, radiative decay rates, and exci…

We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…

Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…

High precision (p,t) studies of the deformed nucleus 158Gd allowed the observation of 13 excited 0+ states below an excitation energy of 3.1 MeV. This high density of low energy states, and particularly their measured B(E2) transition…

A pillar of our current understanding of the photoluminescence of Ir(III) complexes is the assumption that the population of triplet metal-centered states determines an efficient non-radiative decay to the ground state minimum. Based on…

This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…

Organometallic complexes have potential applications as the optically active components of organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). Development of more effective complexes may be aided by understanding their…

We have completed measurements of two low-lying excited-state electric-dipole (E1) transition amplitudes in lead. Our measured reduced matrix elements of the $(6s^2 6p^2)^3P_1 \to (6s^2 6p7s)^3P_0$ transition at 368.3 nm and the 405.8 nm…

A theoretical model for understanding photomagnetism in the heptanuclear complex $[Mo(IV)(CN)_2(CN-CuL)_6]^{8+}$ perchlorate is developed. It is a many-body model involving the active orbitals on the transition metal ions. The model is…

We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…

We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…

Photoionization spectroscopy of cold cesium dimers obtained by photoassociation of cold atoms in a magneto-optical trap is reported here. In particular, we report on the observation and on the spectroscopic analysis of all the excited…

The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…

In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which determines peculiar light-emitting properties. Motivated by the…

Emissive organic radicals are currently of great interest for their potential use in the next generation of highly efficient organic light emitting diode (OLED) devices and as molecular qubits. However, simulating their optoelectronic…

By combining complementary optical techniques, photoluminescence and time-resolved excited state absorption, we achieve a comprehensive picture of the relaxation processes in the organic/inorganic hybrid system SP6/ZnO. We identify two…

In the framework of the quasiparticle-phonon model, we study the non-statistical proton decay of excited states in odd nuclei towards low-lying collective states. Partial cross sections and branching ratios for the proton decay of the high…

This work presents a series of highly-accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, as well as extensive comparisons with experimental…

Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…

It has been shown that the crystal-field interactions can produce a non- magnetic singlet ground state for the highly-correlated d6 system situated in the quasi-octahedral crystal field (CEF) surrounding provided the spin-orbit interactions…

Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…