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Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum simulator. The simulation of chemical structure and dynamics can then be achieved by representing or mapping the system Hamiltonians in terms of bosonic operators. In this Perspective, we review recent progress and future potential of using bosonic quantum devices for addressing a wide range of challenging chemical problems, including the calculation of molecular vibronic spectra, the simulation of gas-phase and solution-phase adiabatic and nonadiabatic chemical dynamics, the efficient solution of molecular graph theory problems, and the calculations of electronic structure.
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This study revisits the feedback effect from foreign direct investments (FDI) on environmental regulations under the presence of the host country's political structure. Such a relationship may encounter the endogeneity problem due to the omitted variable bias and reverse causality. As such, the two-step system generalized method of moments is employed. Using data from 21 OECD countries from 1990 to 2019, we confirm that FDI flows influence environmental regulations, but such an effect is conditional on the host country's political constraints. Specifically, FDI increases (decreases) the stringency of environmental regulations if domestic political constraints are sufficiently high (low). Understanding the mechanisms of how FDI flows can affect environmental regulations allows countries to revise their policies to attract more FDI flows to support economic growth while simultaneously minimising their negative effects on the environment.
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This first study investigated the presence of dioxins and furans in river sediments around a craft village in Vietnam, focusing on Secondary Steel Recycling. Sediment samples were collected from various locations along the riverbed near the Da Hoi Secondary Steel Recycling village in Bac Ninh province. The analysis was conducted using a HRGC/HRMS-DFS device, detecting a total of 17 dioxin/furan isomers in all samples, with an average total concentration of 288.86 ng/kg d.w. The concentrations of dioxin/furan congeners showed minimal variation among sediment samples, ranging from 253.9 to 344.2 ng/kg d.w. The predominant compounds in the dioxin group were OCDD, while in the furan group, they were 1,2,3,4,6,7,8-HpCDF and OCDF. The chlorine content in the molecule appeared to be closely related to the concentration of dioxins and their percentage distribution. However, the levels of furan isomers did not vary significantly. The distribution of these compounds was not dependent on the flow direction, as they were mainly found in solid waste and are not water-soluble. Although the hepta and octa congeners had high concentrations, when converted to TEQ values, the tetra and penta groups (for dioxins) and the penta and hexa groups (for furans) contributed more to toxicity. Furthermore, the source of dioxins in sediments at Da Hoi does not only originate from steel recycling production activities but also from other combustion sites. The average total toxicity was 10.92 ng TEQ/kg d.w, ranging from 4.99 to 17.88 ng TEQ/kg d.w, which did not exceed the threshold specified in QCVN 43:2017/BTNMT, the National Technical Regulation on Sediment Quality. Nonetheless, these levels are still concerning. The presence of these toxic substances not only impacts aquatic organisms in the sampled water environment but also poses potential health risks to residents living nearby.
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Dioxinas , Monitoramento Ambiental , Furanos , Sedimentos Geológicos , Rios , Aço , Poluentes Químicos da Água , Rios/química , Vietnã , Sedimentos Geológicos/química , Sedimentos Geológicos/análise , Dioxinas/análise , Aço/química , Poluentes Químicos da Água/análise , Furanos/análise , Furanos/química , Monitoramento Ambiental/métodos , ReciclagemRESUMO
Dopant-induced electron redistribution on transition metal-based materials has long been considered an emerging new electrocatalyst that is expected to replace noble-metal-based electrocatalysts in natural seawater electrolysis; however, their practical applications remain extremely daunting due to their sluggish kinetics in natural seawater. In this work, we developed a facile strategy to synthesize the 3D sponge-like hierarchical structure of Ru-doped NiCoFeP nanosheet arrays derived from metal-organic frameworks with remarkable hydrogen evolution reaction (HER) performance in natural seawater. Based on experimental results and density functional theory calculations, Ru-doping-induced charge redistribution on the surface of metal active sites has been found, which can significantly enhance the HER activity. As a result, the 3D sponge-like hierarchical structure of Ru-NiCoFeP nanosheet arrays achieves low overpotentials of 52, 149, and 216 mV at 10, 100, and 500 mA cm-2 in freshwater alkaline, respectively. Notably, the electrocatalytic activity of the Ru-NiCoFeP electrocatalyst in simulated alkaline seawater and natural alkaline seawater is nearly the same as that in freshwater alkaline. This electrocatalyst exhibits superior catalytic properties with outstanding stability under a high current density of 85 mA cm-2 for more than 100 h in natural seawater, which outperforms state-of-the-art 20% Pt/C at high current density. Our work provides valuable guidelines for developing a low-cost and high-efficiency electrocatalyst for natural seawater splitting.
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Polariton chemistry has attracted great attention as a potential route to modify chemical structure, properties, and reactivity through strong interactions among molecular electronic, vibrational, or rovibrational degrees of freedom. A rigorous theoretical treatment of molecular polaritons requires the treatment of matter and photon degrees of freedom on equal quantum mechanical footing. In the limit of molecular electronic strong or ultrastrong coupling to one or a few molecules, it is desirable to treat the molecular electronic degrees of freedom using the tools of ab initio quantum chemistry, yielding an approach we refer to as ab initio cavity quantum electrodynamics, where the photon degrees of freedom are treated at the level of cavity quantum electrodynamics. Here, we present an approach called Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction theory to provide ground- and excited-state polaritonic surfaces with a balanced description of strong correlation effects among electronic and photonic degrees of freedom. This method provides a platform for ab initio cavity quantum electrodynamics when both strong electron correlation and strong light-matter coupling are important and is an important step toward computational approaches that yield multiple polaritonic potential energy surfaces and couplings that can be leveraged for ab initio molecular dynamics simulations of polariton chemistry.
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G-protein coupled receptors (GPCRs) are eukaryotic integral membrane proteins that regulate signal transduction cascade pathways implicated in a variety of human diseases and are consequently of interest as drug targets. For this reason, it is of interest to investigate the way in which specific ligands bind and trigger conformational changes in the receptor during activation and how this in turn modulates intracellular signaling. In the present study, we investigate the way in which the ligand Prostaglandin E2 interacts with three GPCRs in the E-prostanoid family: EP1, EP2, and EP3. We examine information transfer pathways based on long-time scale molecular dynamics simulations using transfer entropy and betweenness centrality to measure the physical transfer of information among residues in the system. We monitor specific residues involved in binding to the ligand and investigate how the information transfer behavior of these residues changes upon ligand binding. Our results provide key insights that enable a deeper understanding of EP activation and signal transduction functioning pathways at the molecular level, as well as enabling us to make some predictions about the activation pathway for the EP1 receptor, for which little structural information is currently available. Our results should advance ongoing efforts in the development of potential therapeutics targeting these receptors.
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Dinoprostona , Receptores de Prostaglandina E , Humanos , Dinoprostona/metabolismo , Receptores de Prostaglandina E/química , Receptores de Prostaglandina E/metabolismo , Ligantes , Prostaglandinas , Receptores Acoplados a Proteínas GRESUMO
Fintech development is generally considered as an effective mechanism to promote the consumption of renewable energy sources. The relationship between fintech development and renewable energy consumption have been examined in previous studies. However, the moderating effect of income inequality on this relationship has largely been ignored in the existing literature. As such, this study is conducted to shed light on this moderating effect. Two estimation techniques, including the two-step system generalized method of moments (GMM) and the method of moments quantile regression (MMQR), were used on a sample of 65 countries from 2013 to 2019. Our findings reveal that fintech development plays a vital role in promoting the consumption of renewable energy sources. However, it is crucial to recognize that rising income inequality may hinder the potential positive effects of fintech development on renewable energy consumption. A threshold of income inequality should be maintained to ensure that the positive effect of fintech development on increased renewable energy consumption is not compromised. Policy implications have emerged based on the findings from this study regarding promoting fintech development towards green economic growth and sustainable development.
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Dióxido de Carbono , Renda , Energia Renovável , Desenvolvimento Econômico , Desenvolvimento SustentávelRESUMO
Distribution patterns of 10 phthalic acid diesters (PAEs) and four cyclic volatile methylsiloxanes (cVMSs) were investigated in fine particulate matter (PM0.1 and PM0.5) collected from Bac Ninh, an industrial province in Vietnam during September-October in 2021. Total concentrations of PAEs found in PM0.1 and PM0.5 were in the ranges of 1.76-372 (median: 34.0 ng/m3) and 2.23-895 ng/m3 (median: 15.4 ng/m3), respectively. Among PAEs, di-n-butyl phthalate (DBP) was the most abundant compound found in PM0.1, whereas, di-2-(ethyl)hexyl phthalate (DEHP) was measured at the highest concentration in PM0.5. Total concentrations of cVMSs measured in PM0.1 and PM0.5 were in the ranges of method quantification limit (MQL)-203 (median: 2.10 ng/m3) and MQL-537 ng/m3 (median: 0.389 ng/m3), respectively. Among cVMSs, decamethylcyclopentasiloxane (D5) was found at the highest concentration in both PM0.1 and PM0.5 fractions of particulate matter. The concentration ratios between PAEs and cVMSs in PM0.1/PM0.5 were greater than 1 (except di-n-octyl phthalate: DnOP), suggesting that these chemicals tend to sorb to PM0.1 more preferentially than PM0.5. Among sampling locations, high concentrations of PAEs and cVMSs were found at traffic intersections (Que Vo district) and a craft village (Tu Son city). Relatively stronger correlations existed between cVMSs pairs in PM0.1 and PM0.5 (correlation coefficient: 0.73-1) than those of PAEs (-0.83-0.90). The human exposure doses to PAEs and cVMSs through inhalation of particulate matter were estimated based on the measured concentrations in PM0.1 and PM0.5 fractions. The estimated exposure doses of PAEs and cVMSs for infants (7.1 ng/kg-bw/d and 2.5 ng/kg-bw/d) were higher than those for adults (2.6 ng/kg-bw/d and 0.9 ng/kg-bw/d).
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Income inequality is a vexing developmental challenge for governments and policymakers as it impedes social transformation and economic growth and development. Meanwhile, promoting financial development is generally regarded as an effective way to achieve inclusive and sustainable growth. This study examines the long-run effects of financial development, economic growth, and their combined effects on income inequality for 12 Asia-Pacific countries from 1990 to 2021. This paper employs various econometric techniques and different financial development proxies to ensure the findings' robustness. The paper also constructs a financial development index using the principal component analysis to fully capture the comprehensive effect of financial development on income inequality. Empirical results reveal that the impact of financial development on income inequality follows the inverted U-shaped relationship - financial development widens income inequality and only reduces income when surpassing its turning point. Findings further reveal that the nonlinear effect of financial development on income inequality is contingent upon the level of per capita income. Thus, policies promoting financial development to reduce income inequality should consider the existing level of per capita income.
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Precisely controlled impurity doping is of fundamental significance in modern semiconductor technologies. Desired physical properties are often achieved at impurity concentrations well below parts per million level. For emergent two-dimensional semiconductors, development of reliable doping strategies is hindered by the inherent difficulty in identifying and quantifying impurities in such a dilute limit where the absolute number of atoms to be detected is insufficient for common analytical techniques. Here we report rapid high-contrast imaging of dilute single atomic impurities by using conductive atomic force microscopy. We show that the local conductivity is enhanced by more than 100-fold by a single impurity atom due to resonance-assisted tunneling. Unlike the closely related scanning tunneling microscopy, the local conductivity sensitively depends on the impurity energy level, allowing minority defects to be selectively imaged. We further demonstrate subsurface impurity detection with single monolayer depth resolution in multilayer materials.
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Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes. We consider two types of calculations. In the first approach (termed "relaxed"), we use a coherent-state-transformed Hamiltonian within the ground- and excited-state portions of the calculations, and cavity-induced orbital relaxation effects are included at the mean-field level. This procedure guarantees that the energy is origin-invariant in post-self-consistent-field calculations. In the second approach (termed "unrelaxed"), we ignore the coherent-state transformation and the associated orbital relaxation effects. In this case, ground-state unrelaxed QED-CC calculations pick up a modest origin dependence but otherwise reproduce relaxed QED-CC results within the coherent-state basis. On the other hand, a severe origin dependence manifests in ground-state unrelaxed QED mean-field energies. For excitation energies computed at experimentally realizable coupling strengths, relaxed and unrelaxed QED-EOM-CC results are similar, while significant differences emerge for unrelaxed and relaxed QED-TDDFT. First, QED-EOM-CC and relaxed QED-TDDFT both predict that electronic states that are not resonant with the cavity mode are nonetheless perturbed by the cavity. Unrelaxed QED-TDDFT, on the other hand, fails to capture this effect. Second, in the limit of large coupling strengths, relaxed QED-TDDFT tends to overestimate Rabi splittings, while unrelaxed QED-TDDFT underestimates them, given splittings from relaxed QED-EOM-CC as a reference, and relaxed QED-TDDFT generally does the better job of reproducing the QED-EOM-CC results.
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Financial distress is generally considered the most severe consequence for firms with poor financial performance. The emergence of the Covid-19 pandemic has adversely impacted the global business system and exacerbated the number of financially distressed firms in many countries. Only firms with strong financial fundamentals can survive extreme events such as the Covid-19 pandemic and the ongoing Russia-Ukraine conflict. Vietnam is no exception. However, studies examining financial distress using accounting-based indicators, particularly at the industry level, have largely been ignored in the Vietnamese context, particularly with the emergence of the Covid-19 pandemic. This study, therefore, comprehensively examines financial distress for 500 Vietnamese listed firms during the 2012-2021 period. Our study uses interest coverage and times-interest-earned ratios to proxy a firm's financial distress. First, our findings confirm the validity of Altman's Z"- score model in Vietnam only when the interest coverage ratio is used as a proxy for financial distress. Second, our empirical findings indicate that only four financial ratios, including EBIT/Total Assets, Net Income/Total Assets, Total Liabilities/Total Assets, and Total Equity/Total Liabilities, can be used in predicting financial distress in Vietnam. Third, our analysis at the industry level indicates that the "Construction & Real Estates" industry, a significant contributor to the national economy, exhibits the most significant risk exposure, particularly during the Covid-19 pandemic. Policy implications have emerged based on the findings from this study.
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Indústria da Construção , Indústria da Construção/tendências , COVID-19 , Pandemias , VietnãRESUMO
Non-centrifugal cane sugar (NCS) is an unrefined dehydrated form of sugar syrup produced worldwide. To date, there is a lack of differentiation in the key nutrients and flavor qualities of NCS products among countries, which makes it difficult for interested parties to select NCSs suitable for their needs. This study aimed to evaluate the minerals and volatile organic components (VOCs) in NCS products from Japan and ASEAN countries. Mineral components were determined using inductively coupled plasma atomic emission spectroscopy (ICP-AES). VOCs and their aroma profiles were examined using gas chromatography-mass spectrophotometry (GC-MS) and MS-e-nose analyses, respectively. The total minerals content in Japanese NCSs ranged from 228.58 to 1347.53 mg/100 g, comprising K, Ca, Mg, P, and Na (69.1, 16.6, 7.9, 4.5, and 3.2%, respectively); their average total amounts were as high as those of Malaysia and Indonesia origins (962.87, 984.67, and 928.47 mg/100 g, respectively). Forty-four VOCs were identified, of which concentrations of pyrazines, furans, and pyranones varied significantly among the NCSs. Additionally, the MS-e-nose analysis provided a multivariate differentiation profile of the NCS products based on differences in the intensities of the VOC ion masses. Nine statistical clusters were presented, wherein certain NCS products of ASEAN origin had volatile profiles comparable to those of the Japanese products. These outcomes suggest that the origin of production greatly influences the mineral and VOC compositions of NCS, affecting their quality traits.
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Heat shock protein 70 (HSP70) genes play essential roles in guarding plants against abiotic stresses, including heat, drought, and salt. In this study, the SlHSP70 gene family in tomatoes has been characterized using bioinformatic tools. 25 putative SlHSP70 genes in the tomato genome were found and classified into five subfamilies, with multi-subcellular localizations. Twelve pairs of gene duplications were identified, and segmental events were determined as the main factor for the gene family expansion. Based on public RNA-seq data, gene expression analysis identified the majority of genes expressed in the examined organelles. Further RNA-seq analysis and then quantitative RT-PCR validation showed that many SlHSP70 members are responsible for cellular feedback to heat, drought, and salt treatments, in which, at least five genes might be potential key players in the stress response. Our results provided a thorough overview of the SlHSP70 gene family in the tomato, which may be useful for the evolutionary and functional analysis of SlHSP70 under abiotic stress conditions.
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Solanum lycopersicum , Solanum lycopersicum/genética , Proteínas de Choque Térmico HSP70/genética , Filogenia , Estresse Fisiológico/genética , Perfilação da Expressão GênicaRESUMO
The enantiopurification of racemic mixtures of chiral molecules is important for a range of applications. Recent work has shown that chiral group-directed photoisomerization is a promising approach to enantioenrich racemic mixtures of BINOL, but increased control of the diasteriomeric excess (de) is necessary for its broad utility. Here we develop a cavity quantum electrodynamics (QED) generalization of time-dependent density functional theory and demonstrate computationally that strong light-matter coupling can alter the de of the chiral group-directed photoisomerization of BINOL. The relative orientation of the cavity mode polarization and the molecules in the cavity dictates the nature of the cavity interactions, which either enhance the de of the (R)-BINOL diasteriomer (from 17% to ≈40%) or invert the favorability to the (S)-BINOL derivative (to ≈34% de). The latter outcome is particularly remarkable because it indicates that the preference in diasteriomer can be influenced via orientational control, without changing the chirality of the directing group. We demonstrate that the observed effect stems from cavity-induced changes to the Kohn-Sham orbitals of the ground state.
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Plants respond to drought stress by producing abscisic acid, a chemical messenger that regulates gene expression and thereby expedites various physiological and cellular processes including the stomatal operation to mitigate stress and promote tolerance. To trigger or suppress gene transcription under drought stress conditions, the surrounding chromatin architecture must be converted between a repressive and active state by epigenetic remodeling, which is achieved by the dynamic interplay among DNA methylation, histone modifications, loop formation, and non-coding RNA generation. Plants can memorize chromatin status under drought conditions to enable them to deal with recurrent stress. Furthermore, drought tolerance acquired during plant growth can be transmitted to the next generation. The epigenetically modified chromatin architectures of memory genes under stressful conditions can be transmitted to newly developed cells by mitotic cell division, and to germline cells of offspring by overcoming the restraints on meiosis. In mammalian cells, the acquired memory state is completely erased and reset during meiosis. The mechanism by which plant cells overcome this resetting during meiosis to transmit memory is unclear. In this article, we review recent findings on the mechanism underlying transcriptional stress memory and the transgenerational inheritance of drought tolerance in plants.
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Secas , Estresse Fisiológico , Animais , Estresse Fisiológico/genética , Padrões de Herança , Plantas/genética , Cromatina/genética , Regulação da Expressão Gênica de Plantas , Plantas Geneticamente Modificadas/genética , Mamíferos/genéticaRESUMO
With the emergence of many grave Chronic obstructive pulmonary diseases (COPDs) and the COVID-19 pandemic, there is a need for timely detection of abnormal respiratory sounds, such as deep and heavy breaths. Although numerous efficient pervasive healthcare systems have been proposed for tracking patients, few studies have focused on these breaths. This paper presents a method that supports physicians in monitoring in-hospital and at-home patients by monitoring their breath. The proposed method is based on three deep neural networks in audio analysis: RNNoise for noise suppression, SincNet - Convolutional Neural Network, and Residual Bidirectional Long Short-Term Memory for breath sound analysis at edge devices and centralized servers, respectively. We also developed a pervasive system with two configurations: (i) an edge architecture for in-hospital patients; and (ii) a central architecture for at-home ones. Furthermore, a dataset, named BreathSet, was collected from 27 COPD patients being treated at three hospitals in Vietnam to verify our proposed method. The experimental results demonstrated that our system efficiently detected and classified breath sounds with F1-scores of 90% and 91% for the tiny model version on low-cost edge devices, and 90% and 95% for the full model version on central servers, respectively. The proposed system was successfully implemented at hospitals to help physicians in monitoring respiratory patients in real time.
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The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light-matter coupling within the framework of cavity quantum electrodynamics (QED). The resulting EOM-EA-QED-CC formalism provides an ab initio, correlated, and non-perturbative description of cavity-induced effects in many-electron systems that complements other recently proposed cavity-QED-based extensions of CC theory. Importantly, this work demonstrates that QED generalizations of EOM-CC theory are useful frameworks for exploring particle-non-conserving sectors of Fock space, thereby establishing a path forward for the simultaneous description of both strong electron-electron and electron-photon correlation effects.
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Seven parabens including methylparaben (MeP), ethylparaben (EtP), propylparaben (PrP), iso-propylparaben (iPrP), butylparaben (BuP), benzylparaben (BzP), and heptylparaben (HepP) were determined in bottled water, tap water, river water, lake water, and wastewater samples collected from Hanoi, Vietnam, using solid phase extraction (SPE) followed by ultrahigh performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS). The highest total concentration of parabens were measured in wastewater (range, 27.3-1050 ng/L; mean/median, 268/175 ng/L), followed by lake water (range, 18.0-254 ng/L; mean/median, 51.7/58.5 ng/L), river water (range, 16.5-52.1 ng/L; mean/median, 32.1/42.6 ng/L), tap water (range, 5.01-54.3 ng/L; mean/median, 28.6/41.1 ng/L), and bottled water (range, 1.56-39.9 ng/L; mean/median, 6.92/9.19 ng/L). Methylparaben and propylparaben were the predominant compounds found in all samples. The mean estimated human exposure dose of parabens through drinking bottled water was 0.27 ng/kg-bw/day, which is 6 orders of magnitude below the safety threshold recommended by the Joint FAO/WHO Expert Committee on Food Additive in 1974 (10 mg/kg-bw/day). Concentrations of parabens measured in river water, lake water, and wastewater samples were assessed to pose low to moderate ecological risks to aquatic organisms (0.1 < RQ < 1). Methyl, ethyl, and propyl parabens exhibited significant correlations in water samples.