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2D van der Waals (vdW) magnets, which extend to the monolayer (ML) limit, are rapidly gaining prominence in logic applications for low-power electronics. To improve the performance of spintronic devices, such as vdW magnetic tunnel junctions, a large effective spin polarization of valence electrons is highly desired. Despite its considerable significance, direct probe of spin polarization in these 2D magnets has not been extensively explored. Here, using 2D vdW ferromagnet of CrTe 2 as a prototype, the spin degrees of freedom in the thin films are directly probed using Mott polarimetry. The electronic band of 50 ML CrTe 2 thin film, spanning the Brillouin zone, exhibits pronounced spin-splitting with polarization peaking at 7.9% along the out-of-plane direction. Surprisingly, atomic-layer-dependent spin-resolved measurements show a significantly enhanced spin polarization in a 3 ML CrTe 2 film, achieving 23.4% polarization even in the absence of an external magnetic field. The demonstrated correlation between spin polarization and film thickness highlights the pivotal influence of perpendicular magnetic anisotropy, interlayer interactions, and itinerant behavior on these properties, as corroborated by theoretical analysis. This groundbreaking experimental verification of intrinsic effective spin polarization in CrTe 2 ultrathin films marks a significant advance in establishing 2D ferromagnetic atomic layers as a promising platform for innovative vdW-based spintronic devices., (© 2024 Wiley‐VCH GmbH.)

Due to the stochastic formation of conductive filaments (CFs), analog resistive random-access memory (RRAM) struggles to simultaneously achieve low variability, high linearity, and symmetry in conductance tuning, thus complicating on-chip training and limiting versatility of RRAM based computing-in-memory (CIM) chips. In this study, we present a simple and effective approach using monolayer (ML) MoS 2 as interlayer to control the CFs formation in TiO x switching layer. The limited S-vacancies (S v ) in MoS 2- x O x interlayer can further confine the position, size, and quantity of CFs, resulting in a highly uniform and symmetrical switching behavior. The set and reset voltages ( V set and V reset ) in TiO x /MoS 2- x O x based RRAM are symmetric, with cycle-to-cycle variations of 1.28% and 1.7%, respectively. Moreover, high conductance tuning linearity and 64-level switching capabilities are achieved, which facilitate high accuracy (93.02%) on-chip training. This method mitigates the device nonidealities of analog RRAM through S v confined CFs, accelerating the development of RRAM based CIM chips.

In epithelial ovarian cancer (EOC), platinum resistance, potentially mediated by cancer stem cells (CSCs), often leads to relapse and treatment failure. Here, the role of spindle pole body component 25 (SPC25) as a key determinant promoting stemness and platinum resistance in EOC cells, with its expression being correlated with adverse clinical outcomes is delineated. Mechanistically, SPC25 acts as a scaffolding platform, orchestrating the assembly of an SPC25/RIOK1/MYH9 trimeric complex, triggering RIOK1-mediated phosphorylation of MYH9 at Ser1943. This prompts MYH9 to disengage from the cytoskeleton, augmenting its nuclear accumulation, thus potentiating CTNNB1 transcription and subsequent activation of Wnt/β-catenin signaling. CBP1, a competitive inhibitory peptide, can disrupt the formation of the aforementioned trimeric complex, diminishing the activity of the SPC25/RIOK1/MYH9 axis-mediated Wnt/β-catenin signaling, and thus attenuate CSC phenotypes, thereby enhancing platinum efficacy in vitro, in vivo, and in patient-derived organoids. Therefore, targeting the SPC25/RIOK1/MYH9 axis, which mediates the maintenance of stemness and platinum resistance in EOC cells, may enhance platinum sensitivity and increase survival in patients with EOC., (© 2024 The Author(s). Advanced Science published by Wiley‐VCH GmbH.)

Acquired resistance to hormonal therapy, particularly enzalutamide (ENZ), remains a significant obstacle in the treatment of advanced bone metastatic prostate cancer. Here, it is demonstrated that under ENZ treatment, osteoblasts in the bone microenvironment secrete increased levels of extracellular matrix protein 1 (ECM1), which affects surrounding prostate cancer cells, promoting tumor cell proliferation and anti-androgen resistance. Mechanistically, ECM1 interacts with the enolase 1 (ENO1) receptor on the prostate cancer cell membrane, leading to its phosphorylation at the Y189 site. This event further recruits adapter proteins including growth factor receptor-bound protein 2 (GRB2) and son of sevenless homolog 1 (SOS1), which activates the downstream mitogen-activated protein kinase (MAPK) signaling pathway to induce anti-androgen resistance. Furthermore, inhibiting ECM1 or utilizing the ENO1-targeting inhibitor phosphonoacetohydroxamate (PhAH) significantly restores tumor cell sensitivity to ENZ. Taken together, a potential mechanism is identified through which osteoblast-derived ECM1 drives resistance in bone metastatic prostate cancer under ENZ treatment. Additionally, the findings indicate that ECM1 and ENO1 may serve as potential targets for developing therapies for bone metastatic castration-resistant prostate cancer., (© 2024 The Author(s). Advanced Science published by Wiley‐VCH GmbH.)

Hybrid density functional calculations are essential for accurate description of electronic structure, yet their widespread use is restricted by the substantial computational cost. Here we develop DeepH-hybrid, a deep equivariant neural network method for learning the hybrid-functional Hamiltonian as a function of material structure, which circumvents the time-consuming self-consistent field iterations and enables the study of large-scale materials with hybrid-functional accuracy. Our extensive experiments demonstrate good reliability as well as effective transferability and efficiency of the method. As a notable application, DeepH-hybrid is applied to study large-supercell Moiré-twisted materials, offering the first case study on how the inclusion of exact exchange affects flat bands in magic-angle twisted bilayer graphene. The work generalizes deep-learning electronic structure methods to beyond conventional density functional theory, facilitating the development of deep-learning-based ab initio methods., (© 2024. The Author(s).)

Aquatic ecosystems are being increasingly polluted by microplastics (MPs), which calls for an understanding of how MPs affect microbially driven biogenic element cycling in water environments. A 28-day incubation experiment was conducted using freshwater lake water added with three polymer types of MPs (i.e., polyethylene, polypropylene, polystyrene) separately or in combination at a concentration of 1 items/L. The effects of various MPs on microbial communities and functional genes related to carbon, nitrogen, phosphorus, and sulfur cycling were analyzed using metagenomics. Results showed that Sphingomonas and Novosphingobium, which were indicator taxa (genus level) in the polyethylene treatment group, made the largest functional contribution to biogenic element cycling. Following the addition of MPs, the relative abundances of genes related to methane oxidation (e.g., hdrD, frhB, accAB) and denitrification (napABC, nirK, norB) increased. These changes were accompanied by increased relative abundances of genes involved in organic phosphorus mineralization (e.g., phoAD) and sulfate reduction (cysHIJ), as well as decreased relative abundances of genes involved in phosphate transport (phnCDE) and the SOX system. Findings of this study underscore that MPs, especially polyethylene, increase the potential of greenhouse gas emissions (CO 2 , N 2 O) and water pollution (PO 4 3- , H 2 S) in freshwater lakes at the functional gene level., Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Beibei Chai reports financial support and administrative support were provided by Science Fund for Distinguished Young Scholars of Hebei Province. If there are other authors, they declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024. Published by Elsevier Inc.)

We conducted a joint theoretical and experimental study to investigate the collisional dissipation of molecular alignment. By comparing experimental measurements to the quantum simulations, the nonsecular effect in the collision dissipation of molecular alignment was unveiled from the gas-density-dependent decay rates of the molecular alignment revival signals. Different from the conventional perspective that the nonsecular collisional effect rapidly fades within the initial few picoseconds following laser excitation, our simulations of the time-dependent decoherence process demonstrated that this effect can last for tens of picoseconds in the low-pressure regime. This extended timescale allows for the distinct identification of the nonsecular effect from molecular alignment signals. Our findings present the pioneering evidence that nonsecular molecular collisional dissipation can endure over an extended temporal span, challenging established concepts and strengthening our understanding of molecular dynamics within dissipative environments.

Real-time visualization of molecular transformations is a captivating yet challenging frontier of ultrafast optical science and physical chemistry. While ultrafast x-ray and electron diffraction methods can achieve the needed subangstrom spatial resolution, their temporal resolution is still limited to hundreds of femtoseconds, much longer than the few femtoseconds required to probe real-time molecular dynamics. Here, we show that high-order harmonics generated by intense femtosecond lasers can be used to image molecules with few-ten-attosecond temporal resolution and few-picometer spatial resolution. This is achieved by exploiting the sensitive dependence of molecular recombination dipole moment to the geometry of the molecule at the time of harmonic emission. In a proof-of-principle experiment, we have applied this high-harmonic structure imaging (HHSI) method to monitor the structural rearrangement in NH_{3}, ND_{3}, and N_{2} from one to a few femtoseconds after the molecule is ionized by an intense laser. Our findings establish HHSI as an effective approach to resolve molecular dynamics with unprecedented spatiotemporal resolution, which can be extended to trace photochemical reactions in the future.

P-type self-doping is known to hamper tin-based perovskites for developing high-performance solar cells by increasing the background current density and carrier recombination processes. In this work, we propose a gradient homojunction structure with germanium doping that generates an internal electric field across the perovskite film to deplete the charge carriers. This structure reduces the dark current density of perovskite by over 2 orders of magnitude and trap density by an order of magnitude. The resultant tin-based perovskite solar cells exhibit a higher power conversion efficiency of 13.3% and excellent stability, maintaining 95% and 85% of their initial efficiencies after 250 min of continuous illumination and 3800 h of storage, respectively. We reveal the homojunction formation mechanism using density functional theory calculations and molecular level characterizations. Our work provides a reliable strategy for controlling the spatial energy levels in tin perovskite films and offers insights into designing intriguing lead-free perovskite optoelectronics.

2'-Hydroxychalcone is a hydroxyl derivative of chalcones, which are biosynthetic precursors of flavonoids and rich in the human diet. The anticancer activity of 2'-hydroxychalcone has been reported in several cancers but remains to be investigated in breast cancer. In the current study, 2'-hydroxychalcone showed significant cytotoxicity against breast cancer cell lines MCF-7 and CMT-1211. It could inhibit breast cancer cell proliferation, migration, and invasion in vitro and suppress tumor growth and metastasis in vivo. Mechanistic investigation revealed that the NF-κB pathway was significantly inhibited by 2'-hydroxychalcone treatment accompanied by an excessive intracellular accumulation of reactive oxygen species, induction of endoplasmic reticulum stress, and activation of JNK/MAPK. In addition, 2'-hydroxychalcone elevated the autophagic levels in breast cancer cells equipped with increasing numbers of autophagy vesicles and complete autophagic flux. Finally, autophagy-dependent apoptosis was observed in 2'-hydroxychalcone-induced cell death. In conclusion, 2'-hydroxychalcone enhances the autophagic levels and induces apoptosis in breast cancer cells, which could be contributed to the inhibition of the pro-survival NF-κB signaling, indicating a promising potential for 2'-hydroxychalcone in future anticancer drug development.

Red phosphorus (P) as an anode material of potassium-ion batteries possesses ultra-high theoretical specific capacity (1154 mAh g -1 ). However, owing to residual white P during the preparation and sluggish kinetics of K-P alloying limit its practical application. Seeking an efficient catalyst to address the above problems is crucial for the secure preparation of red P anode with high performance. Herein, through the analysis of the activation energies in white P polymerization, it is revealed that the highest occupied molecular orbital energy of I 2 (-7.40 eV) is in proximity to P 4 (-7.25 eV), and the lowest unoccupied molecular orbital energy of I 2 molecule (-4.20 eV) is lower than that of other common non-metallic molecules (N 2 , S 8 , Se 8 , F 2 , Cl 2 , Br 2 ). The introduction of I 2 can thus promote the breaking of the P─P bond and accelerate the polymerization of white P molecules. Besides, the ab initio molecular dynamics simulations show that I 2 can enhance the kinetics of P-K alloying. The as-obtained red P/C composites with I 2 deliver excellent cycling stability (358 mAh g -1 after 1200 cycles at 1 A g -1 ). This study establishes catalysis as a promising pathway to tackle the challenges of P anode for alkali metal ion batteries., (© 2023 Wiley-VCH GmbH.)

Acute lung injury (ALI) and sepsis are complicated syndromes that are often left untreated in critically ill patients. 6-Gingerol is a phenolic phytochemical compound that is found in fresh ginger, has pharmacological effects against inflammation. This study explored the roles of 6-gingerol in a mouse model of acute lung injury caused by lipopolysaccharide (LPS) and RAW-264.7 cells inflammation. The LPS-induced animal model underwent histopathological examinations, and RAW-264.7 cells viability was determined by Cell counting Kit-8 (CCk-8) assay. Additionally, qRT-PCR, Immunofluorescence, Western blot, and ELISA were used in vivo and in vitro to identify inflammatory factors and proteins associated with NF-κB and MAPK signaling pathways. In a histological examination 6-gingerol exhibited protective effects. Moreover, 6-gingerol elevated cell viability and downregulated inflammatory factors Interlukin-1β (IL-1β), Interlukin-6 (IL-6) and Tumor necrosis factor-α (TNF-α) in LPS-treated RAW-264.7 cells. Furthermore, 6-gingerol decreased phosphorylation of P65, P38 and the level of JNK in NF-κB and MAPK pathways. Importantly, 6-gingerol increased transcript abundance of miR-322-5p which suppressed by LPS and miR-322-5p downregulation negated the protective functions of 6-gingerol. The protective activity of 6-gingerol was mediated by miR-322-5p up-regulation., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

The overloading of the sewer network caused by unwarranted infiltration of stormwater may lead to waterlogging and environmental pollution. The accurate identification of infiltration and surface overflow is essential to predict and reduce these risks. To retrieve the limitations of infiltration estimation and the failure of surface overflow perception using the common stormwater management model (SWMM), a surface overflow and underground infiltration (SOUI) model is proposed to estimate the infiltration and overflow. First, the precipitation, water level of the manhole, surface water depth and images of the overflowing point, and volume at the outfall are collected. Then, the surface waterlogging area is identified based on computer vision to reconstruct the local digital elevation model (DEM) by spatial interpolation, and the relationship between the waterlogging depth, area and volume is established to identify the real-time overflow. Next, a continuous genetic algorithm optimization (CT-GA) model is proposed for the underground sewer system to determine the inflow rapidly. Finally, surface and underground flow estimations are combined to perceive the state of the urban sewer network accurately. The results show that, compared with the common SWMM simulation, the accuracy of the water level simulation is improved by 43.5% during the rainfall period, and the time cost of the computational optimization is reduced by 67.5%. The proposed method can effectively diagnose the operation state and overflow risk of the sewer networks in real time during rainfall seasons., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023. Published by Elsevier Inc.)

Deep reservoirs vary in their hydrostatic pressure owing to artificial water level control. The potential migration of phosphorus (P) in reservoir sediments raises the risk of harmful algal blooms. To ascertain the mechanisms of endogenous P release in reservoirs, we characterised aquatic microbial communities associated with coupled iron (Fe), P and sulphur (S) cycling at the sediment-water interface. The responses of microbial communities to hydrostatic pressures of 0.2-0.7 mega pascals (MPa; that is, micro-pressures) were investigated through a 30-day simulation experiment. Our findings unravelled a potential mechanism that micro-pressure enhanced the solubilisation of Fe/aluminium (Al)-bound P caused by microbially-driven sulphate reduction, leading to endogenous P release in the deep reservoir. Although the vertical distribution of labile Fe was not affected by pressure changes, we did observe Fe resupply at sediment depths of 2-5 cm. Metagenomic analysis revealed increased abundances of functional genes for P mineralisation (phoD, phoA), P solubilisation (pqqC, ppx-gppA) and sulphate reduction (cysD, cysC) in sediments subjected to micro-pressure, which contrasted with the pattern of S oxidation gene (soxB). There was a tight connection between P and S cycling-related microbial communities, based on significant positive correlations between labile element (P and S) concentrations and functional gene (phoD, cysD) abundances. This provided strong support that Fe-P-S coupling processes were governed by micro-pressure through modulation of P and S cycling-related microbial functions. Key taxa involved in P and S cycling (for example, Bradyrhizobium, Methyloceanibacter) positively responded to micro-pressure and as such, indirectly drove P release from sediments by facilitating P mineralisation and solubilisation coupled with sulphate reduction., Competing Interests: Declaration of Competing Interest The authors declare that they have no competing interests., (Copyright © 2023 Elsevier Ltd. All rights reserved.)

Cyst(e)ine is a key precursor for the synthesis of glutathione (GSH), which protects cancer cells from oxidative stress. Cyst(e)ine is stored in lysosomes, but its role in redox regulation is unclear. Here, we show that breast cancer cells upregulate major facilitator superfamily domain containing 12 (MFSD12) to increase lysosomal cyst(e)ine storage, which is released by cystinosin (CTNS) to maintain GSH levels and buffer oxidative stress. We find that mTORC1 regulates MFSD12 by directly phosphorylating residue T254, while mTORC1 inhibition enhances lysosome acidification that activates CTNS. This switch modulates lysosomal cyst(e)ine levels in response to oxidative stress, fine-tuning redox homeostasis to enhance cell fitness. MFSD12-T254A mutant inhibits MFSD12 function and suppresses tumor progression. Moreover, MFSD12 overexpression correlates with poor neoadjuvant chemotherapy response and prognosis in breast cancer patients. Our findings reveal the critical role of lysosomal cyst(e)ine storage in adaptive redox homeostasis and suggest that MFSD12 is a potential therapeutic target., Competing Interests: Declaration of interests The authors declare no competing interests., (Copyright © 2023 Elsevier Inc. All rights reserved.)

Microplastics originate from the physical, chemical, or biological degradation of plastics in the environment. Once ingested by organisms at the bottom of the food chain, microplastics are passed on to organisms at higher trophic levels, posing a threat to human health. The distribution of microplastics and the metabolic pathways involved in their microbial degradation in surface sediments of drinking water reservoirs are still poorly understood. This study analyzed the occurrence patterns of microplastics and microbial community structure associated with microplastic biodegradation in surface sediments from a deep reservoir at various hydrostatic pressures. Based on the results of Fourier-transform and laser direct infrared spectroscopy, elevating the pressure resulted in altered sizes and shapes of microplastics in sediment samples with the presence of microorganisms. The influence of hydrostatic pressure on small-sized microplastics (20-500 μm) was pronounced. For instance, high pressure accelerated the breakdown of fibers, pellets, and fragments into smaller-sized microplastics. In particular, the mean size of polyethylene terephthalate microplastics decreased from 425.78 μm at atmospheric pressure to 366.62 μm at 0.7 Mpa. Metagenomic analysis revealed an increase in the relative abundances of plastic-degrading genera, such as Rhodococcus, Flavobacterium, and Aspergillus, in response to elevated pressures. Eight functional genes for biodegradation of polystyrene, polyethylene, and polyethylene terephthalate microplastics were annotated, including paaK, ladA, tphA3. Of these, tphA3 gene abundance was negatively influenced by hydrostatic pressure, providing direct evidence for the pathway by which microbial metabolism of polyethylene terephthalate led to decreased microplastic size under high pressure conditions. This study presents novel insights into hydrostatic pressure-driven microbial community structure, functional gene abundance, and key metabolic pathways associated with biodegradation of microplastics in reservoir sediments., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Ltd. All rights reserved.)

Human epidermal growth factor receptor 2-targeted (HER2-targeted) therapy is the mainstay of treatment for HER2+ breast cancer. However, the proteolytic cleavage of HER2, or HER2 shedding, induces the release of the target epitope at the ectodomain (ECD) and the generation of a constitutively active intracellular fragment (p95HER2), impeding the effectiveness of anti-HER2 therapy. Therefore, identifying key regulators in HER2 shedding might provide promising targetable vulnerabilities against resistance. In the current study, we found that upregulation of dolichyl-phosphate N-acetylglucosaminyltransferase (DPAGT1) sustained high-level HER2 shedding to confer trastuzumab resistance, which was associated with poor clinical outcomes. Upon trastuzumab treatment, the membrane-bound DPAGT1 protein was endocytosed via the caveolae pathway and retrogradely transported to the ER, where DPAGT1 induced N-glycosylation of the sheddase - ADAM metallopeptidase domain 10 (ADAM10) - to ensure its expression, maturation, and activation. N-glycosylation of ADAM10 at N267 protected itself from ER-associated protein degradation and was essential for DPAGT1-mediated HER2 shedding and trastuzumab resistance. Importantly, inhibition of DPAGT1 with tunicamycin acted synergistically with trastuzumab treatment to block HER2 signaling and reverse resistance. These findings reveal a prominent mechanism for HER2 shedding and suggest that targeting DPAGT1 might be a promising strategy against trastuzumab-resistant breast cancer.

Canine mammary tumor (CMT) are the second most common tumor in dogs. Exosomes can act as biomarkers for the early diagnosis of tumors, and also be involved in the pathogenesis and metastasis mechanism of tumors. The expression profile of exosomal RNA revealed that there were a total of 5547 differentially expressed mRNAs, and 196 differentially expressed lncRNAs. GO and KEGG enrichment analysis found that the differentially expressed mRNAs and lncRNA target genes were associated with metabolic processes, DNA replication, cell proliferation, cell junction, and cell adhesion. In conclusion, this study revealed lncRNA and mRNA expression profiles in exosomes derived from plasma of CMT and further annotated their potential functions. The data obtained in this study will also provide valuable resources for understanding lncRNA information in plasma exosomes of dogs with CMT, and contribute to the study of early diagnostic markers and pathogenesis of CMT., Competing Interests: Declaration of Competing Interest The authors declare no conflict of interests. The following are the supplementary data related to this article. Supplementary data to this article can be found online at https://doi.org/10.1016/j.ygeno.2023.110660., (Copyright © 2023. Published by Elsevier Inc.)

Alternative splicing (AS) is a critical mechanism for the aberrant biogenesis of long non-coding RNA (lncRNA). Although the role of Wnt signaling in AS has been implicated, it remains unclear how it mediates lncRNA splicing during cancer progression. Herein, we identify that Wnt3a induces a splicing switch of lncRNA-DGCR5 to generate a short variant (DGCR5-S) that correlates with poor prognosis in esophageal squamous cell carcinoma (ESCC). Upon Wnt3a stimulation, active nuclear β-catenin acts as a co-factor of FUS to facilitate the spliceosome assembly and the generation of DGCR5-S. DGCR5-S inhibits TTP's anti-inflammatory activity by protecting it from PP2A-mediated dephosphorylation, thus fostering tumor-promoting inflammation. Importantly, synthetic splice-switching oligonucleotides (SSOs) disrupt the splicing switch of DGCR5 and potently suppress ESCC tumor growth. These findings uncover the mechanism for Wnt signaling in lncRNA splicing and suggest that the DGCR5 splicing switch may be a targetable vulnerability in ESCC., Competing Interests: Declaration of interests The authors declare no competing interests., (Copyright © 2023 The Author(s). Published by Elsevier Inc. All rights reserved.)

The effect of stormwater runoff on dissolved organic matter (DOM) in rivers is one of the central topics in water environment research. Jiujiang is one of the first cities established in the green development demonstration zone of the Yangtze River Economic Belt (Jiangxi Province, China). Three-dimensional excitation-emission matrix fluorescence with parallel factor analysis (3DEEM-PARAFAC) and ultraviolet-visible (UV-Vis) spectroscopy were used to explore the effects of runoff on organic matter in Shili River (Jiujiang, Jiangxi Province, China). The results show that the runoff led to an increase of some critical pollutants and DOM concentrations, especially in the middle reaches of the river. The concentration and relative molecular weight of DOM in water increased as a result of runoff. Three humic-like (C1-C3) and two protein-like (C4 and C5) components of DOM were identified using the PARAFAC model. The sources of the three humic-like components (C1, C2, C3) were consistent, unlike those of the protein-like component C4. Compared with the pre-rainfall period, the content of humus compounds flowing into the river through the early rainwater runoff was lower, which caused the relative content and proportion of humic substances little change and protein-like species increasing. The DOM mainly derived from autochthonous sources, and runoff had limited effect on its characteristics. Jiujiang is a key demonstration city for Yangtze River conservation. Rainwater runoff is one of the pollution sources of urban rivers, which leads to the deterioration of water quality and influences the distribution characteristics of DOM in water bodies. The PARAFAC components could adequately represent different indicators and sources of DOM in urban rivers, providing an important reference for urban river management., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

It is imperative to solve the problem of endogenous phosphorus (P) release from sediments in the governance of natural water bodies. Deciphering P migration and transformation patterns that are coupled to iron (Fe) and sulfur (S) cycling at the sediment-water interface (SWI) is the key to understanding the mechanisms underlying endogenous P release. In the present study, we deployed diffusive gradients in thin films (DGT) probes in situ at the SWI in Fuyang River, Hebei Province, China. When the probes were retrieved, the surrounding sediments were synchronously sampled. We analyzed the longitudinal spatiotemporal distribution of Fe, S, and P at the SWI. We also explored how functional bacterial community diversity was associated with the coupling reactions of Fe, S, and P as well as endogenous P release from sediments at the functional gene level. The results showed that labile Fe, S, and P occurred at low concentrations in sediments 0-2 cm below the SWI, while they were enriched in sediments at depths of 4-8 cm. The longitudinal distribution of different labile elements exhibited greater differences between October and February than regional differences, with higher concentrations at downstream locations than upstream locations. In February, Fe/Al-bound P and sulfide (S 2- ) concentrations increased in sediments compared with those in October owing to an increase in the relative abundances of dominant genera among P-mineralizing bacteria and sulfate-reducing bacteria. As a result, Fe in Fe-bound P precipitated as FeS 2 , which induced P remobilization and release into the overlying water. The spatiotemporal distribution patterns of functional genes related to P (phoD and ppk) and S (aprA) transformation were consistent with those of labile P and S, which strongly suggests that microorganisms played a role in driving and regulating the coupled cycling of P and S at the SWI., Competing Interests: Declaration of competing interest The authors declare that they have no competing interests., (Copyright © 2022 Elsevier B.V. All rights reserved.)

Background: Sodium new houttuyfonate (SNH) has been reported to have anti-inflammatory, anti-fungal, and anti-cancer effects. However, few studies have investigated the effect of SNH on breast cancer. The aim of this study was to investigate whether SNH has therapeutic potential for targeting breast cancer., Methods: Immunohistochemistry and Western blot analysis were used to examine the expression of proteins, flow cytometry was used to detect cell apoptosis and ROS levels, and transmission electron microscopy was used to observe mitochondria., Results: Differentially expressed genes (DEGs) between breast cancer-related gene expression profiles (GSE139038 and GSE109169) from GEO DataSets were mainly involved in the immune signaling pathway and the apoptotic signaling pathway. According to in vitro experiments, SNH significantly inhibited the proliferation, migration, and invasiveness of MCF-7 (human cells) and CMT-1211 (canine cells) and promoted apoptosis. To explore the reason for the above cellular changes, it was found that SNH induced the excessive production of ROS, resulting in mitochondrial impairment, and then promoted apoptosis by inhibiting the activation of the PDK1-AKT-GSK3β pathway. Tumor growth, as well as lung and liver metastases, were suppressed under SNH treatment in a mouse breast tumor model., Conclusions: SNH significantly inhibited the proliferation and invasiveness of breast cancer cells and may have significant therapeutic potential in breast cancer.

The exfoliation of van der Waals (vdW) materials has been widely used to fabricate two-dimensional (2D) materials. However, the exfoliation of vdW materials to isolate atomically thin nanowires (NWs) is an emerging research topic. In this letter, we identify a large class of transition metal trihalides (TMX 3 ), which have one-dimensional (1D) vdW structures, i.e. , they comprise columns of face-sharing TMX 6 octahedral chains, whereas the chains are bound by weak vdW forces. Our calculations show that the single-chain and multiple-chain NWs constructed from these 1D vdW structures are stable. The calculated binding energies of the NWs are relatively small, suggesting that it is possible to exfoliate NWs from the 1D vdW materials. We further identify several 1D vdW transition metal quadrihalides (TMX 4 ) that are candidates for exfoliation. This work opens a paradigm for exfoliating NWs from 1D vdW materials., Competing Interests: The authors declare no competing financial interest., (This journal is © The Royal Society of Chemistry.)

Selenium (Se) is an essential trace element for humans. Arbuscular mycorrhizal fungi (AMF) play a crucial role in increasing plant micronutrient acquisition. Soybean ( Glycine max (Linn.) Merr.) is a staple food for most people around the world and a source of Se. Therefore, it is necessary to study the mechanism of Se intake in soybean under the influence of AMF. In this study, the effects of fertilization with selenite and inoculation with different AMF strains ( Claroideoglomus etunicatum (Ce), Funneliformis mosseae (Fm)) on the accumulation and speciation of Se in common soybean plants were discussed. We carried out a pot experiment at the soil for 90 days to investigate the impact of fertilization with selenite and inoculation with Ce and Fm on the Se fractions in soil, soybean biomass, accumulation and speciation of Se in common soybean plants. The daily dietary intake of the Se (DDI) formula was used to estimate the risk threshold of human intake of Se from soybean seeds. The results showed that combined use of both AMF and Se fertilizer could boost total Se and organic Se amounts in soyabean seeds than that of single Se application and that it could increase the proportion of available Se in soil. Soybean inoculated with Fm and grown in soil fertilized with selenite had the highest organic Se. The results suggest that AMF inoculation could promote root growth, more soil water-soluble Se and higher Se uptake. The maximum Se intake of soybean for adults was 93.15 μg/d when treated with Se fertilizer and Fm, which satisfies the needs of Se intake recommended by the WHO. Combined use of AMF inoculation and Se fertilizer increases the bioavailable Se in soil and promotes the total Se concentration and organic Se accumulation in soybean. In conclusion, AMF inoculation combined with Se fertilization can be a promising strategy for Se biofortification in soybean.

The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach relies on robust and easy-to-use implementations, and its implementation in various numerical frameworks will increase its applicability on the one hand and help crosscheck the validity of the obtained results on the other. In this work, we develop a formalism within the linear combination of numerical atomic orbital (NAO) basis set framework, which allows for merging of NAO-based DFT codes with DMFT quantum impurity solvers. The formalism is implemented by interfacing two NAO-based DFT codes with three DMFT impurity solvers, and its validity is testified by benchmark calculations for a wide range of strongly correlated materials, including 3d transition metal compounds, lanthanides, and actinides. Our work not only enables DFT+DMFT calculations using popular and rapidly developing NAO-based DFT code packages but also facilitates the combination of more advanced beyond-DFT methodologies available in these codes with the DMFT machinery.

Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical implementations of HDFs inevitably involve numerical approximations─even more so than their local and semilocal counterparts due to the additional numerical complexity arising from treating the exact-exchange component. This raises the question regarding the reproducibility of the HDF results yielded by different implementations. In this work, we benchmark the numerical precision of four independent implementations of the popular Heyd-Scuseria-Ernzerhof (HSE) range-separated HDF on describing key materials' properties, including both properties derived from equations of state (EOS) and band gaps of 20 crystalline solids. We find that the energy band gaps obtained by the four codes agree with each other rather satisfactorily. However, for lattice constants and bulk moduli, the deviations between the results computed by different codes are of the same order of magnitude as the deviations between the computational and experimental results. On the one hand, this means that the HSE functional is rather accurate for describing the cohesive properties of simple insulating solids. On the other hand, this also suggests that the numerical precision achieved with current major HSE implementations is not sufficiently high to unambiguously assess the physical accuracy of HDFs. It is found that the pseudopotential treatment of the core electrons is a major factor that contributes to this uncertainty.

Canine inflammatory mammary cancer (IMC) has long been regarded as an attractive animal model for research into human inflammatory breast cancer (IBC), Although some canine mammary tumour cell lines corresponding to human mammary cancer cell lines have been established, there is still a need to supplement the canine mammary tumour cell bank. The goal of this study was to create a new type of IMC cell line. The primary tumour, IMC-118, was identified as IMC by pathology examination. Immunohistochemistry analysis revealed negative immunoreactivity to oestrogen receptor (ER), but positive immunoreactivity to progesterone receptor (PR) and human epidermal growth factor receptor-2 (HER-2). Immunofluorescence (IF) analysis revealed that the IMC-118 cell line from this primary tumour was negative for ER but positive for PR and HER-2, and was also positive for epithelial and mesenchymal cell markers. This cell line was cultured stably for more than 50 passages and grew well after cryopreservation. In vivo, tumour masses and metastases in the lungs were discovered after inoculating the IMC-118 cells into the nude mice model. As a result, a novel canine IMC cell line, IMC-118, was effectively established, and could be employed as a promising model for immunotherapy and epithelial-mesenchymal transition mechanism of IMC research in both dogs and humans., (© 2022 John Wiley & Sons Ltd.)

Electron migration in molecules is the progenitor of chemical reactions and biological functions after light-matter interaction. Following this ultrafast dynamics, however, has been an enduring endeavor. Here we demonstrate that, by using machine learning algorithm to analyze high-order harmonics generated by two-color laser pulses, we are able to retrieve the complex amplitudes and phases of harmonics of single fixed-in-space molecules. These complex dipoles enable us to construct movies of laser-driven electron migration after tunnel ionization of N 2 and CO 2 molecules at time steps of 50 attoseconds. Moreover, the angular dependence of the migration dynamics is fully resolved. By examining the movies, we observe that electron holes do not just migrate along the laser polarization direction, but may swirl around the atom centers. Our result establishes a general scheme for studying ultrafast electron dynamics in molecules, paving a way for further advance in tracing and controlling photochemical reactions by femtosecond lasers., (© 2022. The Author(s).)

We present a formulation and implementation of the density functional theory (DFT)+U method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure calculations but also provides access to atomic forces and cell stresses, hence allowing for full structure relaxations of periodic systems. Furthermore, our implementation allows one to deal with non-collinear spin texture, with the spin-orbit coupling (SOC) effect treated self-consistently. The key aspect behind our implementation is a suitable definition of the correlated subspace when multiple atomic orbitals with the same angular momentum are used, and this is addressed via the "Mulliken charge projector" constructed in terms of the first (most localized) atomic orbital within the d/f angular momentum channel. The important Hubbard U and Hund J parameters can be estimated from a screened Coulomb potential of the Yukawa type, with the screening parameter either chosen semi-empirically or determined from the Thomas-Fermi screening model. Benchmark calculations are performed for four late transition metal monoxide bulk systems, i.e., MnO, FeO, CoO, and NiO, and for the 5d-electron compounds IrO 2 . For the former type of systems, we check the performance of our DFT+U implementation for calculating bandgaps, magnetic moments, electronic band structures, as well as forces and stresses; for the latter, the efficacy of our DFT+U+SOC implementation is assessed. Systematic comparisons with available experimental results, especially with the results from other implementation schemes, are carried out, which demonstrate the validity of our NAO-based DFT+U formalism and implementation.

2-Deoxyglucose (2-DG) can be used in antitumour research by inhibiting glycolysis and promoting the endoplasmic reticulum stress (ERS) pathway, but its clinical application is restricted due to dose-limiting side effects and survival chance for cancer cells by protective autophagy. Therefore, our research explored whether the combination of hydroxychloroquine (HCQ), an FDA-approved autophagy inhibiting drug, and 2-DG is a promising therapeutic strategy. Here, we report that HCQ combined with 2-DG can further inhibit the viability and migration and induce apoptosis of breast tumour cells compared with other individual drugs. The combination of 2-DG and HCQ can significantly reduce transplanted tumour size and tumour cell metastasis of the lung and liver in vivo. At the cellular level, HCQ suppressed autolysosome formation and terminated the autophagy process induced by 2-DG-mediated ERS, resulting in the continuous accumulation of misfolded proteins in the endoplasmic reticulum, which generated sustained ERS through the PERK-eIF2α-ATF-4-CHOP axis and triggered the transformation from a survival process to cell death. Our research reinforced the research interest of metabolic disruptors in triple-negative breast cancer and emphasized the potential of the combination of 2-DG and HCQ as an anticancerous treatment., (© 2022. The Author(s).)

We measure the molecular alignment induced in gas using molecular rotational echo spectroscopy. Our results show that the echo intensity and the time interval between the local extremas of the echo responses depend sensitively on the pump intensities and the initial molecular rotational temperature, respectively. This allows us to accurately extract these experimental parameters from the echo signals and then further determine the molecular alignment in experiments. The accuracy of our method has been verified by comparing the simulation with the extracted parameters from the molecular alignment experiment performed with a femtosecond pump pulse.

The trans to cis photoisomerization of azobenzene and its reverse (i.e., the cis to trans ) processes are studied using real-time propagation time-dependent density functional theory combined with molecular dynamics for ions. We show that the wavelength of the applied laser may significantly affect the transition process. The simulations also show that the photon-excited electrons play essential roles in the isomerization processes, in which the hot electrons couple to phonon modes that drive the transitions.

We experimentally explore the fingerprint of the microscopic electron dynamics in second-order harmonic generation (SHG). It is shown that the interbond electron hopping induces a novel source of nonlinear polarization and plays an important role even when the driving laser intensity is 2 orders of magnitude lower than the characteristic atomic field. Our model predicts anomalous anisotropic structures of the SHG yield contributed by the interbond electron hopping, which is identified in our experiments with ZnO crystals. Moreover, a generalized second-order susceptibility with an explicit form is proposed, which provides a unified description in both the weak and strong field regimes. Our work reveals the nonlinear responses of materials at the electron scale and extends the nonlinear optics to a previously unexplored regime, where the nonlinearity related to the interbond electron hopping becomes dominant. It paves the way for realizing controllable nonlinearity on an ultrafast time scale.

The sodium (potassium)-metal anodes combine low-cost, high theoretical capacity, and high energy density, demonstrating promising application in sodium (potassium)-metal batteries. However, the dendrites' growth on the surface of Na (K) has impeded their practical application. Herein, density functional theory (DFT) results predict Na 2 Te/K 2 Te is beneficial for Na + /K + transport and can effectively suppress the formation of the dendrites because of low Na + /K + migration energy barrier and ultrahigh Na + /K + diffusion coefficient of 3.7 × 10 -10 cm 2 s -1 /1.6 × 10 -10 cm 2 s -1 (300 K), respectively. Then a Na 2 Te protection layer is prepared by directly painting the nanosized Te powder onto the sodium-metal surface. The Na@Na 2 Te anode can last for 700 h in low-cost carbonate electrolytes (1 mA cm -2 , 1 mAh cm -2 ), and the corresponding Na 3 V 2 (PO 4 ) 3 //Na@Na 2 Te full cell exhibits high energy density of 223 Wh kg -1 at an unprecedented power density of 29687 W kg -1 as well as an ultrahigh capacity retention of 93% after 3000 cycles at 20 C. Besides, the K@K 2 Te-based potassium-metal full battery also demonstrates high power density of 20 577 W kg -1 with energy density of 154 Wh kg -1 . This work opens up a new and promising avenue to stabilize sodium (potassium)-metal anodes with simple and low-cost interfacial layers., (© 2021 Wiley-VCH GmbH.)

We present a derivation of the full formula to calculate the Berry curvature on non-orthogonal numerical atomic orbital (NAO) bases. Because usually, the number of NAOs is larger than that of the Wannier bases, we use a orbital contraction method to reduce the basis sizes, which can greatly improve the calculation efficiency without significantly reducing the calculation accuracy. We benchmark the formula by calculating the Berry curvature of ferroelectric BaTiO 3 and bcc Fe, as well as the anomalous Hall conductivity for Fe. The results are in excellent agreement with the finite-difference and previous results in the literature. We find that there are corrections terms to the Kubo formula of the Berry curvature. For the full NAO base, the differences between the two methods are negligibly small, but for the reduced bases sets, the correction terms become larger, which may not be neglected in some cases. The formula developed in this work can readily be applied to the non-orthogonal generalized Wannier functions., (© 2021 IOP Publishing Ltd.)

Previously, the strong field processes in solids have always been explained by the single-active-electron (SAE) model with a frozen core excluding the fluctuation of background electrons. In this work, we demonstrate the strong field induced dynamic core polarization effect and propose a model for revealing its role in high harmonic generation (HHG) from solids. We show that the polarized core induces an additional polarization current beyond the SAE model based on the frozen cores. It gives a new mechanism for HHG and leads to new anisotropic structures, which are experimentally observed with MgO. Our experiments indicate that the influences of dynamic core polarization on HHG are obvious for both linearly and elliptically polarized laser fields. Our work establishes the bridge between the HHG and the dynamic changes of the effective many-electron interaction in solids, which paves the way to probe the ultrafast electron dynamics.

Polycyclic aromatic hydrocarbons (PAHs) are widely distributed in environments, and some of them are causative agents of human cancer. Previous studies concluded that benzo[a]pyrene-7,8-dione (BPQ), which is one kind of carcinogenic PAH metabolites, forms covalently bonded adducts with DNA, and the major adduct formed is a deoxyguanosine adduct. In this work, we investigate the interactions between BPQ and DNA molecules via first-principles calculations. We identify six possible DNA adducts with BPQ. In addition to the four adducts forming covalent bonds, there are two adducts bound purely by van der Waals (vdW) interactions. Remarkably, the two vdW-bound adducts have comparable, if not larger, binding energies as the covalent adducts. The results may help us gain more understanding of the interactions between PAH metabolites and DNA.

Through-space charge transfer (TSCT) has become a thriving strategy of modulating photogenerated charges in organic photoresponsive molecular systems for potential applications in luminescence, optoelectronics, and photochemical conversion. Yet fixed configuration between electron donor (D) and acceptor (A) is disadvantageous to mitigate charge recombination undermining their performances. By carrying out first-principle simulations, we proposed a protocol enabling dynamic control of TSCT within a D-A system by use of a bridged azobenzene (BAB), whose configuration is self-adaptive upon photoexcitation. While the Z-isomer of BAB facilitates π-π stacking of D-A pair with designated frontier orbital alignment to ensure TSCT, the E-isomer of BAB breaks that stacking and restrains charge recombination. Further, as a CO 2 molecule is weakly bound to the anionic acceptor, the former goes bent as a result of charge transfer from the latter, suggesting a path for photodriven CO 2 reduction aided by such a donor-switch-acceptor system. Our proof-of-concept study shows the potential of using specific photoswitch to adaptively steer spatial electron transfer within stacked π systems toward photochemical conversion.

The TEMPO-electrocatalyzed acceptorless dehydrogenation of tetrahydroquinoline, a transformation in green synthesis and hydrogen storage, has been investigated by coupling of an electrocatalytic system with in situ extraction electrospray ionization mass spectrometry. Dynamic changes in important species and intermediates were monitored, which evoked an updated AD understanding.

We study the structural and electronic properties of beryllium (Be) and magnesium (Mg) clusters for sizes 2-20 using a two-step approach. In the first step, a global search of the stable and low-lying metastable isomer structures is carried out on the basis of first-principles potential energy surfaces at the level of the generalized gradient approximation (GGA) of density functional theory (DFT). In the second step, vertical ionization potentials (VIPs) and energy gaps between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are determined using the G 0 W 0 methods for up to the fourth-lowest-energy isomers. Novel globally lowest-energy isomer structures are identified for Be 14 , Mg 14 , and Mg 16 clusters. The van der Waals interactions are found to have a stronger influence on Mg clusters than on Be clusters. A second-difference analysis for both the binding energies and HOMO-LUMO gaps reveals a close relationship between the structural stability and chemical hardness for both types of clusters.

We theoretically investigate the formation of the high-order fractional alignment echo in OCS molecule and systematically study the dependence of echo intensity on the intensities and time delay of the two excitation pulses. Our simulations reveal an intricate dependence of the intensity of high-order fractional alignment echo on the laser conditions. Based on the analysis with rotational density matrix, this intricate dependence is further demonstrated to arise from the interference of multiple quantum pathways that involve multilevel rotational transitions. Our result provides a comprehensive multilevel picture of the quantum dynamics of high-order fractional alignment echo in molecular ensembles, which will facilitate the development of "rotational echo spectroscopy."

We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based on the localized resolution of the identity approximation by which two-electron Coulomb repulsion integrals can be obtained by only computing two-center quantities-a feature that is highly beneficial to NAOs. By exploiting the locality of basis functions and efficient prescreening of the intermediate three- and two-index tensors, one can achieve a linear scaling of the computational cost for building the HFX matrix with respect to the system size. Our implementation is massively parallel, thanks to a MPI/OpenMP hybrid parallelization strategy for distributing the computational load and memory storage. All these factors add together to enable highly efficient hybrid functional calculations for large-scale periodic systems. In this work, we describe the key algorithms and implementation details for the HFX build as implemented in the ABACUS code package. The performance and scalability of our implementation with respect to the system size and the number of CPU cores are demonstrated for selected benchmark systems up to 4096 atoms.

Background: HOMER family scaffolding proteins (HOMER1-3) play critical roles in the development and progression of human disease by regulating the assembly of signal transduction complexes in response to extrinsic stimuli. However, the role of HOMER protein in breast cancer remains unclear., Methods: HOMER3 expression was examined by immunohistochemistry in breast cancer patient specimens, and its significance in prognosis was assessed by Kaplan-Meier survival analysis. The effects of HOMER3 in growth factor-induced β-Catenin activation were analyzed by assays such as TOP/FOP flash reporter, tyrosine phosphorylation assay and reciprocal immunoprecipitation (IP) assay. Role of HOMER3 in breast cancer metastasis was determined by cell function assays and mice tumor models., Results: Herein, we find that, among the three HOMER proteins, HOMER3 is selectively overexpressed in the most aggressive triple negative breast cancer (TNBC) subtype, and significantly correlates with earlier tumor metastasis and shorter patient survival. Mechanismly, HOMER3 interacts with both c-Src and β-Catenin, thus providing a scaffolding platform to facilitate c-Src-induced β-Catenin tyrosine phosphorylation under growth factor stimulation. HOMER3 promotes β-Catenin nuclear translocation and activation, and this axis is clinically relevant. HOMER3 promotes and is essential for EGF-induced aggressiveness and metastasis of TNBC cells both in vitro and in vivo., Conclusion: These findings identify a novel role of HOMER3 in the transduction of growth factor-mediated β-Catenin activation and suggest that HOMER3 might be a targetable vulnerability of TNBC.

Atmospheric turbulence profiles have great significance for adaptive optics, astronomical observations, laser propagation in atmospheres, and free space optical communications. The two-aperture differential scintillation method is a recent approach for analyzing remote-sensing atmospheric turbulence profiles that utilizes active beacons to make it suitable for different measurement situations. The relationship between differential scintillation and atmospheric turbulence profiles can be modeled using the Fredholm integral equation. To address this ill-posed integration problem, the discrete forward observation equation is first analyzed to obtain better integration intervals and measurement intervals needed for inversion. Then an autocorrected preconditioning conjugate gradient normal residual (PCGNR) algorithm is proposed to acquire atmospheric turbulence profiles. The algorithm contains a developed autocorrection strategy that incorporates incremental differences, adaptive thresholds, and weighted averages to correct for artefacts and marginal errors that arise from the PCGNR method. Compared with other regularized methods, the proposed autocorrected PCGNR method is more accurate and robust in the presence of noise.

Triple negative breast cancer (TNBC) is the most aggressive breast cancer subtype with high motile and invasive capacity that contributes to metastasis. Understanding the mechanisms for the motility of TNBC might provide novel targetable vulnerabilities of the tumors. Herein, we find that Rhophilin-associated tail protein 1 (ROPN1) is selectively overexpressed in human TNBC cell lines and tissues. Overexpression of ROPN1 promotes, while silencing of ROPN1 inhibits the robust migration, invasion, and in vivo metastasis of TNBC cells. Moreover, we find that ROPN1 activates RhoA signaling via rhophilin-1 (RHPN1), leading to enhanced actin stress fibers formation in TNBC cells. RhoA signaling is demonstrated to be essential for ROPN1-mediated migration and metastasis of TNBC cells. Finally, we find that high levels of ROPN1 are significantly associated distant metastasis and predicted poor prognosis in patients with breast cancer. These findings reveal a novel mechanism for the high motility and metastasis of TNBC cells, suggesting that ROPN1 might be a potential prognostic marker and therapeutic target., (© 2020 Federation of American Societies for Experimental Biology.)

We demonstrate a method to simultaneously measure the rotational temperature and pump intensity in laser-induced molecular alignment by the time-resolved high harmonic spectroscopy (HHS). It relies on the sensitive dependence of the arising times of the local minima and maxima of the harmonic yields at the rotational revivals on the pump intensity and rotational temperature. By measuring the arising times of these local extrema from the time-resolved harmonic signals, the rotational temperature and pump intensity can be accurately measured. We have demonstrated our method using N 2 molecules. The validity and robustness of our method are tested with different harmonic orders and by changing the gas pressures as well as the distance between the gas exit and the optical axis. Moreover, we have also demonstrated the versatility of our method by applying it to CO 2 molecules.

Disordered hyperuniformity (DHU) is a recently proposed new state of matter, which has been observed in a variety of classical and quantum many-body systems. DHU systems are characterized by vanishing infinite-wavelength normalized density fluctuations and are endowed with unique novel physical properties. Here, we report the discovery of disordered hyperuniformity in atomic-scale two-dimensional materials, i.e., amorphous silica composed of a single layer of atoms, based on spectral-density analysis of high-resolution transmission electron microscopy images. Moreover, we show via large-scale density functional theory calculations that DHU leads to almost complete closure of the electronic bandgap compared to the crystalline counterpart, making the material effectively a metal. This is in contrast to the conventional wisdom that disorder generally diminishes electronic transport and is due to the unique electron wave localization induced by the topological defects in the DHU state., (Copyright © 2020 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).)

We propose an all-optical method to directly reconstruct the band structure of semiconductors. Our scheme is based on the temporal Young's interferometer realized by high harmonic generation with a few-cycle laser pulse. As a time-energy domain interferometer, temporal interference encodes the band structure into the fringe in the energy domain. The relation between the band structure and the emitted harmonic frequencies is established. This enables us to retrieve the band structure from the spectrum of high harmonic generation with a single-shot measurement. Our scheme paves the way to study matters under ambient conditions and to track the ultrafast modification of band structures.

We present an implementation of hybrid density functional approximations for periodic systems within a pseudopotential-based, numerical atomic orbital (NAO) framework. The two-electron Coulomb repulsion integrals (ERIs) are evaluated using the localized resolution-of-the-identity (LRI) approximation. The accuracy of the LRI approximation is benchmarked unambiguously against independent reference results obtained via a computational scheme whereby the ERIs are accurately evaluated by expanding the products of NAOs in terms of plane waves. An alternative strategy for constructing auxiliary basis sets is proposed, and its accuracy is assessed and compared to the previously used procedure. Finally, the reliability of our algorithm and implementation is benchmarked against other established implementations within different numerical frameworks in terms of the calculated band gap values of a set of semiconductors and insulators.