The role of infraclavicular and supraclavicular lymph nodes in breast cancer patients receiving neoadjuvant chemotherapy: implications for regional lymph node classification.

Background: Metastasis to the infraclavicular and supraclavicular lymph nodes (ISLNs) is an important factor that predicts poor survival in patients with breast cancer; however, pathological nodal staging does not traditionally include ISLNs because of their non-routine surgical dissection. This study aimed to evaluate the prognostic impact of ISLN metastasis and propose a refined nodal staging system tailored for patients undergoing neoadjuvant chemotherapy (NAC).

Methods: We retrospectively reviewed 1,072 patients with breast cancer with or without ISLN metastasis who received NAC at two institutions (Fujian cohort and Hebei cohort) from 2010 to 2022.

Electrochemical surface reconstruction of amorphous Co-based boride for nitrate reduction process.

The development of efficient catalysts for nitrate reduction to ammonia is crucial for sustainable nitrogen cycle management. In this study, we introduce an amorphous multimetal borides (CoFeNiB) catalyst that demonstrates exceptional performance in the electrochemical reduction of nitrate to ammonia. X-ray photoelectron spectroscopy (XPS) and in-situ Raman spectroscopy reveal that the catalyst exhibits a unique surface reconstruction during the reaction, leading to the formation of CoOOH, where Co ions can serve as active sites, significantly enhancing the adsorption of nitrate ions and atomic hydrogen, thereby promoting the reduction reaction.

Modulating circularly polarized luminescent and thermally activated delayed fluorescence properties by introducing chiral unit and extending acceptor unit strategies.

Circularly polarized thermally activated delayed fluorescence (CP-TADF) organic light-emitting diodes (OLEDs) have emerged as promising optoelectronic devices due to their high exciton utilization efficiency and simplified device architecture, demonstrating broad application prospects in 3D displays, quantum computing, and information storage. However, the inherent trade-off between luminescent efficiency and luminescent dissymmetry factor (g) has significantly limited the diversity of high-performance CP-TADF materials. In this study, we systematically investigated the luminescent mechanism of a reported thermally activated delayed fluorescence molecule QAO using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods coupled with the thermal vibration correlation function (TVCF) approach.

Force-Light-Electric Three-Dimensional Dynamic Mechanism of Room-Temperature Phosphorescence Materials under Hydrostatic Pressure.

Adaptive deformation display technology imposes new demands on core materials and devices, as traditional mechanical and structural flexibility struggles to meet the requirements of high resolution and high reliability. Intrinsically flexible molecular materials that combine mechanical deformation properties with optoelectronic functionalities offer a unique technological pathway for adaptive deformation displays. However, current research predominantly focuses on the single-dimensional properties of room-temperature phosphorescence (RTP) materials, which limits a comprehensive understanding of their stimuli-responsive properties.

Modulating exciton transfer pathways via oxidation and n-π* transitions for efficient room-temperature phosphorescence.

Organic room-temperature phosphorescence (RTP) materials hold promising applications in the field of display technologies and information encryption. Achieving efficient RTP emission relies on precisely regulating excited-state properties and luminescence pathways. In this study, three experimentally reported donor-acceptor molecules are selected, and the effects of oxidation on their photophysical properties are systematically investigated by first-principles calculations.

Pressure-Induced Monotonic Phosphorescence Enhancement in Organic Crystals: Spin-Orbit Coupling and Molecular Packing Strategies.

Nonmonotonic pressure-dependent luminescent efficiency is commonly observed in inorganic systems. In contrast, organic room-temperature phosphorescence (RTP) materials exhibiting monotonic efficiency enhancement remain scarce, with the underlying mechanisms being poorly understood. Herein, we present a comprehensive theoretical investigation of pressure-induced RTP dynamics in organic crystals, which not only advances the fundamental understanding of excited-state processes but also paves the way for high-precision pressure-sensing applications.

Theoretical Insights into Halogen Substitution Effects on Room Temperature Phosphorescence in Twisted Halogenated Tetraphenylene Derivatives.

The introduction of heavy atoms, halogen atoms and heteroatoms into organic room-temperature phosphorescence (RTP) molecules can effectively enhance the spin-orbit coupling (SOC) effect. However, this strategy often simultaneously accelerates both radiative and nonradiative decay rates, significantly reducing the RTP efficiency and lifetime. As a wise molecular design strategy, the synergistic effect between twisted molecular conformations and halogen substitution can overcome the limitations.

Inhibiting ion migration in strontium-lead halide perovskite for pure-blue emission: a first-principle and experimental study.

Bromide-chloride mixed perovskites have garnered significant attention as a direct and efficient material for achieving pure-blue emission. However, the complex problem of halide migration in mixed halide perovskites presents a significant obstacle to achieving stable electroluminescence (EL) spectra. Here, we investigate the mechanism of partially replacing the B-site Pb with the non-toxic Sr to achieve pure-blue emission based on first principles.

Hydrogen Bond "Double-Edged Sword Effect" on Organic Room-Temperature Phosphorescence Properties: A Theoretical Perspective.

The strategy of designing efficient room-temperature phosphorescence (RTP) emitters based on hydrogen bond interactions has attracted great attention in recent years. However, the regulation mechanism of the hydrogen bond on the RTP property remains unclear, and corresponding theoretical investigations are highly desired. Herein, the structure-property relationship and the internal mechanism of the hydrogen bond effect in regulating the RTP property are studied through the combination of quantum mechanics and molecular mechanics methods (QM/MM) coupled with the thermal vibration correlation function method.

How Structure and Hydrostatic Pressure Impact Excited-State Properties of Organic Room-Temperature Phosphorescence Molecules: A Theoretical Perspective.

Organic room-temperature phosphorescence (RTP) emitters with long lifetimes, high exciton utilizations, and tunable emission properties show promising applications in organic light-emitting diodes (OLEDs) and biomedical fields. Their excited-state properties are highly related to single molecular structure, aggregation morphology, and external stimulus (such as hydrostatic pressure effect). To gain a deeper understanding and effectively regulate the key factors of luminescent efficiency and lifetime for RTP emitters, we employ the thermal vibration correlation function (TVCF) theory coupled with quantum mechanics/molecular mechanics (QM/MM) calculations to investigate the photophysical properties of three reported RTP crystals (Bp-OEt, Xan-OEt, and Xan-OMe) with elastic/plastic deformation.

State-to-State Time-Dependent Quantum Dynamics Studies of the Si(P) + OH(X Π) → OSi(X Σ) + H(S) Reaction Based on a New HOSi(XA') Potential Energy Surface.

Quantum and quasi-classical dynamics calculations were conducted for the reaction of Si with OH on the latest potential energy surface (PES), which is obtained by fitting tens of thousands of energy points by using the many-body expansion formula. To obtain an accurate PES, all energy points calculated with aug-cc-pVQZ and aug-cc-pV5Z basis sets were extrapolated to the complete basis set limit. The accuracy of our new PES was verified by comparing the topographic characteristics and contour maps of potential energy with other works.

Minimizing Efficiency Roll-Off in Organic Emitters via Enhancing Radiative Process and Reducing Binding Energy: A Theory Insight.

Organic solid-state lasers have received increasing attention due to their great potential for realizing organic continuous-wave or electrically driven lasers. Moreover, they exhibit significant promise for optoelectronic devices due to their chemically tunable optoelectronic properties and cost-effective self-assembly traits. Recently, a great progress has been made in organic solid-state lasers via spatially separated charge injection and lasing.

Exploration of red and deep red Thermally activated delayed fluorescence molecules constructed via intramolecular locking strategy.

Red and deep red (DR) organic light-emitting diodes (OLEDs) have garnered increasing attention due to their widespread applications in display technology and lighting devices. However, most red OLEDs exhibit low luminescence efficiency, severely limiting their practical applications. To address this challenge, we theoretically design four novel TADF molecules with red and DR luminescence using intramolecular locking strategies building upon the experimental findings of DCN-DLB and DCN-DSP, and their crystal structures are predicted with the lower energy and higher packing density.

Simultaneous methane mitigation and nitrogen removal by denitrifying anaerobic methane oxidation in lake sediments.

Methane (CH) is a potent greenhouse gas, with lake ecosystems significantly contributing to its global emissions. Denitrifying anaerobic methane oxidation (DAMO) process, mediated by NC10 bacteria and ANME-2d archaea, links global carbon and nitrogen cycles. However, their potential roles in mitigating methane emissions and removing nitrogen from lake ecosystems remain unclear.

Modulation of luminescence properties of circularly polarized thermally activated delayed fluorescence molecules with axial chirality by donor engineering.

Multifunctional thermally activated delayed fluorescence (TADF) materials are currently a trending research subject for luminescence layer materials of organic light-emitting diodes (OLEDs). Among these, circularly polarized thermally activated delayed fluorescence (CP-TADF) materials have the advantage of being able to directly achieve highly efficient circularly polarized luminescence (CPL). The simultaneous integration of outstanding luminescence efficiency and excellent luminescence asymmetry factor () is a major constraint for the development of CP-TADF materials.

Conformational Isomerization Effect on Singlet/Triplet Energy Consumption Process of Thermally Activated Delayed Fluorescence Molecules with Aggregation Induced Emission: A QM/MM Study.

Thermally activated delayed fluorescence (TADF) molecules with aggregation-induced emission (AIE) properties hold tremendous potential in biomedical sensing/imaging and telecommunications. In this study, a multiscale method combined with thermal vibration correlation function (TVCF) theory is used to investigate the photophysical properties of the novel TADF molecule CNPy-SPAC in toluene and crystal and amorphous states. In the crystal state, an increase in radiative rates and a decrease in nonradiative rates lead to AIE.

Theoretical design and performance prediction of deep red/near-infrared thermally activated delayed fluorescence molecules with through space charge transfer.

Thermally activated delayed fluorescence (TADF) molecules with through-space charge transfer (TSCT) have attracted much attention in recent years because of their ability to simultaneously reduce the energy difference (Δ) and enlarge the spin-orbit coupling (SOC). In this paper, 40 molecules are theoretically designed by changing the different substitution positions of the donors and acceptors, and systematically investigated based on the first-principles calculations and excited-state dynamics study. It is found that the emission wavelengths of v-shaped molecules with intramolecular TSCT are larger than those of the molecules without TSCT.

Theoretical exploration of the bromine substitution effect and hydrostatic pressure responsive mechanism for room temperature phosphorescence.

Stimulus-responsive organic room temperature phosphorescence (RTP) materials with long lifetimes, high efficiencies and tunable emission properties have broad applications. However, the amounts and species of efficient RTP materials are far from meeting the requirements and the inner stimulus-responsive mechanisms are unclear. Therefore, developing efficient stimulus-responsive RTP materials is highly desired and the relationship between the molecular structures and luminescent properties of RTP materials needs to be clarified.

Exploring the luminescence properties and sensing mechanism of a turn-on TADF probe for sulfite.

Fluorescent probes with a microsecond lifetime have attracted much attention in biological detection. The luminescence properties and responsive mechanisms of a probe [DCF-MPYM-lev-H] for detecting sulfite and its corresponding product [DCF-MPYM-2H] are studied based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations as well as the thermal vibration correlation function method. It is found that the luminescence efficiency of the probe increases obviously after reacting with sulfite, which is induced by increased radiative decay rates and decreased nonradiative rates.

Dynamics of C(3P) + OH(X 2Π) reaction on the new global HCO(X2A') potential energy surface.

A precise analytical potential energy surface (PES) of HCO(X2A') is fitted from a great quantity of ab initio energy points computed with the multi-reference configuration interaction method and aug-cc-pV(Q/5)Z basis sets. The whole energy points extrapolated to the complete basis set limit are fitted by the many-body expansion formula. The calculated topographic characteristics are analyzed and compared with the existing work to prove the precision of the present HCO(X2A') PES.

Tracheoesophageal fistula closure after staged dose-escalated radiotherapy for esophageal squamous cell carcinoma: a case report.

An esophageal fistula can be caused by an esophageal tumor as well as the surgery, radiotherapy (RT), or chemoradiotherapy used to treat the tumor. The most dangerous complications are massive hemoptysis and asphyxia. This report describes a 58-year-old man with a >1-month history of dysphagia and hemoptysis.

Role of halogen effects and cyclic imide groups in constructing red and near-infrared room temperature phosphorescence molecules: theoretical perspective and molecular design.

Organic room temperature phosphorescence (RTP) has been widely investigated to realize long-lifetime luminescent materials and improvement in their efficiency is a key focus of research, especially for red and near-infrared (NIR) RTP molecules. However, due to the lack of systematic studies on the relationship between basic molecular structures and luminescence properties, both the species and amounts of red and NIR RTP molecules remain far from meeting the requirements of practical applications. Herein, based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations, the photophysical properties of seven red and NIR RTP molecules in tetrahydrofuran (THF) and in the solid phase were theoretically studied.