Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures.

ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [Malone et al., J. Chem.

Nonalternating π-System Mediated Spin Coupling in Azulene Nitronyl Nitroxide Diradicals.

To explore the distinctions in spin coupling between the molecular bridges of alternating and nonalternating π-systems, we synthesized a pair of isoelectronic compounds, namely, and , by utilizing naphthalene and azulene (naphthalene = Na and azulene = Az) as the bridges, respectively. Moreover, we conducted assessments to predict the coupling paths for nonalternating azulene. Variable-temperature EPR (VT-EPR) and SQUID results consistently reveal that both and exhibit antiferromagnetic coupling interactions, with coupling constants of = -22.

TADF Blue Emitters with Balanced π-Conjugation─Design, Synthesis, Spectral Characterization, and a Model OLED with 8-(5-(-Butyl)-1,3,4-oxadiazol-2-yl)-,-bis(4-(-butyl)phenyl)dibenzo[,]furan-2-amine.

Blue organic light-emitting diodes (OLED) suffer from relatively short lifetimes and a comparatively low lighting efficiency. One of the approaches to improving their characteristics is the development of luminophores with the potential for thermally activated delayed fluorescence (TADF). Herein, a set of donor-spacer-acceptor compounds with potential for TADF are designed, synthesized, and computationally and spectroscopically characterized.

Inverted device architecture for high efficiency single-layer organic light-emitting diodes with imbalanced charge transport.

Many wide-gap organic semiconductors exhibit imbalanced electron and hole transport, therefore efficient organic light-emitting diodes require a multilayer architecture of electron- and hole-transport materials to confine charge recombination to the emissive layer. Here, we show that even for emitters with imbalanced charge transport, it is possible to obtain highly efficient single-layer organic light emitting diodes (OLEDs), without the need for additional charge-transport and blocking layers. For hole-dominated emitters, an inverted single-layer device architecture with ohmic bottom-electron and top-hole contacts moves the emission zone away from the metal top electrode, thereby more than doubling the optical outcoupling efficiency.

Survival Outcomes in Thyroid Cancer Patients with Co-Occurring Breast Cancer: Evidence of Mortality Risk Attenuation.

Background: Previous studies have reported a strong correlation between breast cancer (BC) and thyroid cancer (TC) incidence. However, the clinical and oncological impact of these associations are not yet fully understood. Here, we aimed to explore the differences in clinicopathological characteristics between TC patients with and without BC, and the effect of a history of positive BC on TC survival.