A Molecular Descriptor for Characterizing the Strength of Through-Space Conjugation for Luminescent Property in Organic Materials.

Noncovalent through-space conjugation (TSC), a unique property of π-charge delocalization, has emerged as a powerful strategy for modulating the optoelectronic properties of organic materials. However, the quantitative relationship among the molecular structure, the strength of TSC, and optoelectronic properties has not yet been established. Here, using typical conjugated aromatic compounds as model systems, it is revealed that TSC arises from the interaction of π-orbitals, and a molecular descriptor, composed of geometric parameters, is proposed to characterize the strength of TSC.

Correction: Liu et al. Multi-Omics and Network-Based Drug Repurposing for Septic Cardiomyopathy. 2025, , 43.

In the original publication [...

Quantum Chemistry Density Matrix Renormalization Group in the Discrete Variable Representation.

We present a numerical implementation of the quantum chemistry density matrix renormalization group (DMRG) using the hybrid discrete variable representation (DVR)/Gaussian basis set. The -axis of real space is discretized by a DVR basis set and each transversal plane is described by the eigenstates of the transversal core Hamiltonian, represented in a set of primitive Gaussian basis functions. Such a hybrid basis can reduce the computation of two-electron repulsion integrals.

A negative combined effect of exposure to maternal Mn-Cu-Rb-Fe metal mixtures on gestational anemia, and the mediating role of creatinine in the Guangxi Birth Cohort Study (GBCS): Twelve machine learning algorithms.

The link between individual metals and gestational anemia has been established, but the impact of metal mixtures and the mediating role of renal function on gestational anemia remain inconclusive. The concentrations of 20 blood essential trace and nonessential metals and 7 serum kidney function indicators were measured among 2000 pregnant women from the Guangxi Birth Cohort Study. Maternal hemoglobin < 110 g/L and hematocrit < 0.

Achieving Lightweight and High Shape Recovery EVA-Based Foams through Supercritical Nitrogen Induced Phase Structure Foaming.

During the supercritical foaming process, regulation of the foaming behavior is an extremely challenging issue. In this study, polycaprolactone/ethylene vinyl acetate copolymer (PCL/EVA) blends were prepared by mechanical mixing and further foamed by supercritical nitrogen foaming. The precise control of the phase structure of the material was achieved through the adjustment of the blend components, and the mechanisms behind the foaming behavior were further revealed.

Development of a generalised tool for evaluating success of clinical practice guidelines implementation (A-GIST).

Objectives: To develop a generalised tool to evaluate the success of implementation of clinical practice guidelines (CPGs).

Design And Setting: Systematic review, group brainstorming discussion and modified Delphi method.

Participants: A steering group (3 members) was assembled responsible for the guidance and ensuring stakeholder's involvement.

Multiset Variational Quantum Dynamics Algorithm for Simulating Nonadiabatic Dynamics on Quantum Computers.

Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth parametrized quantum circuit (PQC) is a key difficulty. Here, we propose a multiset variational quantum dynamics algorithm (MS-VQD) tailored for nonadiabatic dynamics involving multiple electronic states.

Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics.

Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic/molecular level are critical for the practical understanding and rational design of many important processes in real large/complex systems, where the quantum dynamical behavior of electrons and that of nuclei are coupled. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel approach for nonadiabatic quantum dynamics with independent trajectories. Substantially different from the mainstreams of Ehrenfest-like dynamics and surface hopping methods, the nuclear force in NaF involves the nonadiabatic force arising from the nonadiabatic coupling between different electronic states, in addition to the adiabatic force contributed by a single adiabatic electronic state.

Fisetin reverses the negative effect of Lambda-Cyhalothrin on the maturation process of porcine oocytes in vitro by downregulating GRP78 levels.

Lambda-Cyhalothrin (LCT), a potent insecticide, is renowned for its efficacy, rapid onset, and broad-spectrum insecticidal activity. With rising annual demand for LCT, environmental concerns have similarly intensified. Nevertheless, its impact on mammalian reproduction, specifically oocytes, and possible mitigation strategies, remains insufficiently understood.

Mangiferin promotes porcine oocyte maturation and delays the postovulatory aging process by up-regulating NRF2 levels.

Mangiferin (MGN), a flavonoid known for its anti-inflammatory and antioxidant properties, was evaluated in this study for its effects on porcine oocyte maturation in vitro, as well as its potential to modulate the mechanisms associated with aging oocytes. The inclusion of 0.1 μM MGN in the IVM culture medium significantly enhanced blastocyst development following parthenogenetic activation, while also notably upregulating the expression of key embryonic development genes, including SOX2, PCNA, POU5F1, and DNMT3A.

Valdiazen Derivatives for Chemoproteomic Studies in Burkholderia cenocepacia H111.

Quorum sensing (QS) allows bacteria to coordinate community-wide behaviors such as biofilm formation, virulence, and symbiosis. The diazeniumdiolate valdiazen is identified in the opportunistic pathogen Burkholderia cenocepacia H111 as a novel quorum-sensing signal, yet its protein interactome remains unexplored. In this study, a chemoproteomic pulldown approach is used to identify potential valdiazen-binding proteins.

Exploring Insecticidal Molecules with Random Forest: Toward High Insecticidal Activity and Low Bee Toxicity.

Insecticidal molecules with high activity are crucial for global pesticide reduction and food security. However, their usage is limited by their concomitant high toxicity to bees. Balancing insecticidal activity and bee toxicity remains a critical challenge in the exploitation of new insecticidal molecules.

Diosmetin Delays In Vitro Aging of Porcine Oocytes by Improving Mitochondrial Function and Reducing Oxidative Stress.

Oocyte quality is crucial for successful fertilization and subsequent embryonic development. Post-ovulatory aging leads to reduced oocyte quality and impaired embryogenesis, representing an unavoidable challenge in terms of certain assisted reproductive techniques. Diosmetin (DIOS), a natural flavonoid found in lemons, spearmint, and spider moss, exhibits antioxidant, anti-inflammatory, and anti-apoptotic properties.

Multi-Omics and Network-Based Drug Repurposing for Septic Cardiomyopathy.

Background/objectives: Septic cardiomyopathy (SCM) is a severe cardiac complication of sepsis, characterized by cardiac dysfunction with limited effective treatments. This study aimed to identify repurposable drugs for SCM by integrated multi-omics and network analyses.

Methods: We generated a mouse model of SCM induced by lipopolysaccharide (LPS) and then obtained comprehensive metabolic and genetic data from SCM mouse hearts using ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) and RNA sequencing (RNA-seq).

Functional biosynthetic stereodivergence in a gene cluster via a dihydrosydnone N-oxide.

Chirality plays a critical role in the biochemistry of life and often only one enantiomeric series is observed (homochirality). Only a few natural products have been obtained as racemates, e.g.

Protein folding dependence on selenoprotein M contributes to steady cartilage extracellular matrix repressing ferroptosis via PERK/ATF4/CHAC1 axis.

Objective: Initiation of endoplasmic reticulum (ER) stress is pivotal to the advancement of osteoarthritis (OA). We aimed to explore the function of ER-resident selenoprotein M (SELM) in cartilage-forming chondrocytes, investigating how SELM participates in cartilage extracellular matrix (ECM) metabolism and ER stress modulation.

Methods: Articular cartilage samples with knee OA undergoing total knee arthroplasty were categorised into OA-smooth and OA-damaged groups, with primary chondrocytes extracted from smooth areas.

Isoorientin Promotes Early Porcine Embryonic Development by Alleviating Oxidative Stress and Improving Lipid Metabolism.

Isoorientin (ISO) is a natural lignan glycoside flavonoid found in various plants, including Charcot and Stonecrop. ISO exhibits diverse physiological and pharmacological effects, such as antioxidative, anti-inflammatory, hepatoprotective, antiviral, antianxiety, and anti-myocardial ischaemic properties, as well as lipid metabolism regulation. This study investigated the impact of ISO supplementation on oxidative stress and lipid accumulation in porcine early embryos, along with its underlying mechanisms.

History of tobacco smoking and alcohol use can predict the effectiveness of electroconvulsive therapy in individuals with schizophrenia: A multicenter clinical trial.

Background: Current research has found that factors such as gender, age, and family history can predict the efficacy of electroconvulsive therapy (ECT) in individuals with schizophrenia. In our clinical practice, we anecdotally observed that tobacco smokers and alcohol drinkers with schizophrenia seemed to respond more effectively to ECT than non-smokers and non-drinkers. The current study aimed to examine whether history of tobacco smoking or alcohol consumption serve as indicators for predicting therapeutic efficacy of ECT in individuals with schizophrenia.

Diosmetin Promotes Early Embryonic Development in Pigs by Alleviating Oxidative Stress.

Diosmetin (DIOS), a natural flavonoid monomer derived from lemons and present in various plants such as spearmint and spider moss, exhibits antioxidant, anti-inflammatory, and antiaging properties. Nonetheless, its impact on early embryonic development in pigs remains unexplored. This study aimed to determine the influence of DIOS supplementation in an in vitro culture (IVC) medium on porcine embryo development and to elucidate the underlying mechanisms.

Improved memory truncation scheme for quasi-adiabatic propagator path integral via influence functional renormalization.

Accurately simulating non-Markovian quantum dynamics in system-bath coupled problems remains challenging. In this work, we present a novel memory truncation scheme for the iterative quasi-adiabatic propagator path integral (iQuAPI) method to improve accuracy. Conventional memory truncation in iQuAPI discards all influence functional beyond a certain time interval, which is not effective for problems with a long memory time.

Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems.

Tree tensor network states (TTNS) decompose the system wavefunction to the product of low-rank tensors based on the tree topology, serving as the foundation of the multi-layer multi-configuration time-dependent Hartree method. In this work, we present an algorithm that automatically constructs the optimal and exact tree tensor network operators (TTNO) for any sum-of-product symbolic quantum operator. The construction is based on the minimum vertex cover of a bipartite graph.