bluuebunny/crossref_metadata_2025_split huggingface dataset:
Relativistic calculations of molecular electric dipole moments of singly charged aluminium monohalides
Authors: Bala R , Prasannaa V S , Das B P 
Published: May 2023

Abstract
In this work, we have studied the permanent electric dipole moments of singly charged aluminum monohalides in their electronic ground state,

X
2

Σ

, using Kramers-restricted relativistic configuration interaction method. We report our results from this method in the singles and doubles approximation with those of Dirac–Fock calculations. For our finite field computations, quadruple zeta basis sets were employed. We discuss the electron correlation trends that we find in our calculated properties and have compared our results with those from literature, wherever available.
Local strain engineering in Janus MoSSe nanoribbons induces tunable electronic structures and remarkable magnetic moments
Authors: Liu Huating , Huang Zongyu , Deng Jiao , Xue Xiongxiong , Wang Ziyu , Qi Xiang , Zhong Jianxin 
Published: May 2023

Abstract
Local strain, as a small degree and single direction strain method, can effectively regulate the structures and electronic properties of armchair Janus MoSSe nanoribbon, so that the system can be transformed from the original 0.467 eV indirect band gap into 0.259 eV (3-zig), 0.117 eV (3-arm), 0.080 eV (6-arm) and 0.139 eV (9-zig) direct band-gap semiconductor according to the different strain degrees and directions. Compared with traditional MoS2 and MoSe2 nanoribbons, Janus MoSSe nanoribbon shows relatively stable band structure under local strain. The structure and electronic properties of Janus MoSSe nanoribbon are anisotropic when the local strain is along different directions. Due to the broken mirror symmetry of the Janus system and the appearance of in-plane local polarization, the spin polarization effect of Janus nanoribbon under local strain is more remarkable. When the local strain degree C = 0.167 is along the zigzag direction and the local strain C ⩾ 0.056 is along the armchair direction, the Janus nanoribbon exhibits half-metallic properties and surprisingly induces a magnetic moment. For the local strain along the armchair direction, the total magnetic moment of the system can be up to 2.05 μB
when C = 0.111. A local strain method is applied to the nanoribbon system, which can effectively regulate the geometric configuration and electronic structure without external doping, and introduce magnetism, providing the possibility for expanding nanoribbons as potential nanoelectronic and spintronic materials.
Epitaxial growth and characterization of SnSe phases on Au(111)
Authors: Frezza Federico , Sánchez-Grande Ana , Ondráček Martin , Vondráček Martin , Chen Qifan , Stetsovych Oleksandr , Villalobos-Vilda Victor , Tosi Ezequiel , Palomares Francisco Javier , López María Francisca , Sánchez-Sánchez Carlos , Ernst Karl-Heinz , Martín-Gago José Angel , Honolka Jan , Jelínek Pavel 
Published: May 2023

Abstract
Two-dimensional (2D) layered group IV–VI semiconductors attract great interest due to their potential applications in nanoelectronics. Depending on the dimensionality, different phases of the same material can present completely different electronic and optical properties, expanding its applications. Here, we present a combined experimental and theoretical study of the atomic structure and electronic properties of epitaxial SnSe structures grown on a metallic Au(111) substrate, forming almost defect-free 2D layers. We describe a coverage-dependent transition from a metallic β-SnSe to a semiconducting α-SnSe phase. The combination of scanning tunneling microscopy/spectroscopy, non-contact atomic force microscopy, x-ray photoelectron spectroscopy/diffraction and angle-resolved photoemission spectroscopy, complemented by density functional theory, provides a comprehensive study of the geometric and electronic structure of both phases. Our work demonstrates the possibility to grow two distinct SnSe phases on Au(111) with high quality and on a large scale. The strong interaction with the substrate allows the stabilization of the previously experimentally unreported β-SnSe, while the ultra-thin films of orthorhombic α-SnSe are structurally and electronically equivalent to bulk SnSe.
Reconstructing dynamics of complex systems from noisy time series with hidden variables
Authors: Yan Zishuo , Gui Lili , Xu Kun , Lan Yueheng 
Published: May 2023

Abstract
Reconstructing the equation of motion and thus the network topology of a system from time series is a very important problem. Although many powerful methods have been developed, it remains a great challenge to deal with systems in high dimensions with partial knowledge of the states. In this paper, we propose a new framework based on a well-designed cost functional, the minimization of which transforms the determination of both the unknown parameters and the unknown state evolution into parameter learning. This method can be conveniently used to reconstruct structures and dynamics of complex networks, even in the presence of noisy disturbances or for intricate parameter dependence. As a demonstration, we successfully apply it to the reconstruction of different dynamics on complex networks such as coupled Lorenz oscillators, neuronal networks, phase oscillators and gene regulation, from only a partial measurement of the node behavior. The simplicity and efficiency of the new framework makes it a powerful alternative to recover system dynamics even in high dimensions, which expects diverse applications in real-world reconstruction.
Effects of shear deformation and rotary inertia on elastically constrained beam resting on pasternak foundation
Authors: Kanwal Gulnaz , Nawaz Rab , Ahmed Naveed , Alkinidri Mohammed 
Published: May 2023

Abstract
This study investigates the free vibrations of elastically constrained shear and Rayleigh beams placed on the Pasternak foundation. Of particular interest, it is aimed to analyze the influence of shear strain, rotational inertia, elastic stiffness, and shear layer on the natural frequencies and eigenmodes of beam vibrations. For this purpose, the eigenfrequencies and eigenmodes are determined using analytical and numerical techniques. A finite element scheme is developed employing quadratic and cubic polynomials for slope and transverse displacement, respectively. The efficiency and accuracy of the finite element method are illustrated by comparing it with the analytical results for generalized and special cases. The underlying model analysis justifies that the natural frequencies of the beam vibration depend only on the geometry of the Rayleigh beam, while these frequencies depend on the physical and geometric properties of the shear beam. However, the natural frequencies of the Euler-Bernoulli depend solely on the geometric conditions of the beam.
Stronger reverse uncertainty relation for multiple incompatible observables
Authors: Zheng Xiao , Ji Ai-Ling , Zhang Guo-Feng 
Published: May 2023

Abstract
Recently, D Mondal et al (2017)[Phys. Rev. A. 95, 052117] creatively introduce a new interesting concept of reverse uncertainty relation which indicates that one cannot only prepare quantum states with joint small uncertainty, but also with joint great uncertainty for incompatible observables. However, the uncertainty upper bound they constructed cannot express the essence of this concept well, i.e., the upper bound will go to infinity in some cases even for incompatible observables. Here, we construct a new reverse uncertainty relation and successfully fix this ‘infinity’ problem. Also, it is found that the reverse uncertainty relation and the normal uncertainty relation are the same in essential, and they both can be unified by the same theoretical framework. Moreover, taking advantage of this unified framework, one can construct a reverse uncertainty relation for multiple observables with any tightness Required. Meanwhile, the application of the new uncertainty relation in purity detection is discussed.
Effect of substrate type on the physical properties of thermally evaporated CdS thin films for CdTe/CdS solar cells applications
Authors: Arashti Maryam Gholizadeh , Hasani Ebrahim , Kamalian Monir , Habashi Lida Babazadeh 
Published: May 2023

Abstract
Cadmium Sulfide (CdS) thin films were grown on crystal quartz as a nonconductive substrate, and Indium tin oxide (ITO) and Fluorine doped tin oxide (FTO) as transparent conducting oxide (TCO) films. The thin films with the thickness of 100 nm were fabricated at 150 °C under the pressure of 2 × 10−5 mbar using the thermal evaporation method. The x-ray diffraction (XRD) results showed that all grown CdS films had cubic crystal structures with the preferred orientation (111) and a crystallite size between 11.72 nm and 14.84 nm. Raman spectra also revealed an increase in peak intensity and shift toward single-crystal mode in the films grown on TCOs. The homogeneous and uniform surfaces of CdS films were shown in scanning electron microscopy (SEM) images. The optical parameters of the deposited CdS thin films such as absorption, transmission, refractive index, extinction coefficient, and real and imaginary parts of dielectric constant, were improved. The energy band gap of the films was decreased from 2.45 eV for the CdS/quartz film to 2.36 eV for the CdS/FTO one. The key electrical parameters of the deposited films on TCO, such as conductivity, mobility and carrier concentration, as calculated by the Hall effect measurement system, were enhanced too. High efficient heterojunction cadmium telluride (CdTe)-based solar cells with the experimentally grown CdS films were designed by SCAPS-1D simulator. The efficiency of the designed cells with CdS/quartz, CdS/ITO, and CdS/FTO layers was obtained to be 19.40%, 21.23%; and 21.16%, respectively. The impact of the CdTe absorber layer thickness and device temperature on the photovoltaic parameters of the simulated cells was then investigated. The optimized cell was obtained for an Au/CdTe/CdS/ITO structure with the efficiency of 22.80% by employing a 3 μm thickness of the CdTe layer at a device temperature of 300 K.
One-dimensional physical model for complementary electrochromic device
Authors: Yun Hang , He Ren , Hu Zishou 
Published: May 2023

Abstract
Eletrochromic devices are electrochemical systems that can undergo the optical modulation in response to an applied electrical stimulus. In order to investigate the electrochromic (EC) process mechanism and predict the electrochromic behavior, this paper proposes a physical model that employs tungsten trioxide (WO3), nickel oxide (NiO) and LiClO4-propylene carbonate (PC) solution. Within electrochromic films, electrolytes can transport lithium ions and anions through porous layers of electrochromic films. At the interfaces between solution and porous layers, lithium-ion intercalation and deintercalation take place. Considering both ion diffusion and electromigration, ion transport kinetics is described by Nernst-Plank equation. The partial differential equations (PDEs) for potential consist of Poisson equations for electrolytes and Ohm’s law for WO3 and NiO films. Moreover, the ion injection behavior at the interface is governed by Frumkin-Butler-Volmer (FBV) equation and potential conditions of the stern layer. Finally, a modified Beer–Lambert law incorporating porosity is proposed to explain the mechanism of transmittance. Under constant step potential conditions, the state variables of multiphysics field can be tracked, and the dynamic process of the transmittance and electrode current can be accurately predicted. This physical model can be applied for parameter design and precise control of ECDs, based on the optimization of device characteristics.
Highly sensitive plasmonic biosensor enhanced by perovskite-graphene hybrid configuration
Authors: Zhang Xiujuan , Peng Hanlin , Liu Junxian , Yuan Yufeng 
Published: May 2023

Abstract
This study theoretically proposes a highly sensitive plasmonic biosensor comprising a silver film, perovskite nanosheets, bi-layer silicon nanosheets, and a graphene overlayer. The introduction of perovskite-graphene hybrid structure can reduce the optical reflectivity of the proposed biosensor configuration so that photons are converted into energy to support surface plasmon resonance (SPR) enhancement. Unlike conventional angular modulation, our proposed biosensor configuration is designed using phase modulation, offering sensitivity enhancements as high as 3 orders of magnitude. Excellent biosensing performances have been examined by optimizing the silver film thickness and the number of perovskite nanosheets. Considering a tiny refractive index change of 0.0012 refractive index unit (RIU) caused by biomolecules adsorption behavior, the optimal plasmonic biosensor configuration of 46-nm silver film–5.7-nm silicon interlayer-1-layer CH3NH3PbI3 perovskite film–0.7-nm silicon interlayer-1-layer graphene can produce the highest detection sensitivity of 1.2314 × 105 degree/RIU. In addition, an excellent linear response in the differential phase can be obtained, as the refractive index variation of the sensing interface can be as low as 10−6 RIU, showing great potential in performing ultrasensitive biosensing.
Implementation of CYP2C19 genotyping to guide proton pump inhibitor use at an academic health center
Authors: Cicali Emily J , Elchynski Amanda , Thomas Cameron D , Alam Benish , Dalton Rachel , Davis Rick , Eken Eda , Estores David , Nguyen Khoa , Cavallari Larisa H , Wiisanen Kristin 
Published: May 2023

Abstract

Purpose
To describe the implementation of CYP2C19 testing into clinical practice at University of Florida (UF) Health Gainesville hospital to guide proton pump inhibitor (PPI) dosing and the lessons learned from this experience.

Summary
Different CYP2C19 genotypes are associated with variability in PPI plasma concentrations and intragastric pH, which may contribute to the risk of treatment failure due to subtherapeutic concentrations and adverse effects (eg, infection, bone fracture, renal dysfunction) with sustained supratherapeutic concentrations. Based on evidence available prior to the availability of pertinent Clinical Pharmacogenetics Implementation Consortium (CPIC) guidelines, the UF Health Precision Medicine Program (PMP) developed clinical recommendations, provided through automated alerts at the time of a PPI order, to (1) increase the PPI dose for individuals with genotypes linked to increased CYP2C19 enzyme activity (ie, rapid and ultrarapid metabolizers) to improve the likelihood of drug effectiveness and (2) decrease the dose for individuals with decreased CYP2C19 activity (ie, intermediate and poor metabolizers) to reduce the risk of harm. The CYP2C19-PPI implementation was an iterative process that taught us key implementation lessons. Most notably, physician engagement is essential, problem lists in the medical record are unreliable, and special populations (eg, pediatric patients) need to be considered.

Conclusion
Guiding PPI prescribing based on CYP2C19 genotype is a practical approach to potentially improve the benefit-risk ratio with PPI therapy. Physician engagement is key for successful implementation. A CPIC guideline on CYP2C19 genotype–guided PPI dosing is now available, and automated alerts may be instituted to facilitate implementation.
The Long History of Climate Change: 1621–2026
Authors: Piper Karen 
Published: May 2023

Abstract
This article approaches climate change as long history, looking backward to European colonial changes in land usage around the globe and forward to scientists’ predictive capabilities for understanding future threats. Time, the article posits, is a central component to understanding climate change from a transnational perspective. For many indigenous communities, climate change is merely part of a long history of conquest in which forests were leveled and new land usage practices and technologies were deployed; for computer modelers, climate change is a scary vision of the future that impacts international planning and national legislation today.
These two views of climate change are explored by comparing Amitav Ghosh’s The Nutmeg’s Curse and Kim Stanley Robinson’s The Ministry of the Future. The article concludes that these two views are not antagonistic, but complementary.“Poor people cannot afford drones to shoot mangrove seeds. They don’t have labs with amoebas that make biofuel, or oil tankers for pumping glacial melt.”
147 Keynote: Bioaerosols Associated with Waste and Recycling – Balancing the Circular Economy with Occupational Health and Safety
Authors: Crook Brian 
Published: May 2023

Abstract
Economic and environmental pressures are increasingly driving all areas of industry, not least waste and recycling. For many years waste disposal was the forgotten industrial sector, with little attention paid other than finding an out-of-the-way location for a landfill site. Initially, concerns about environmental consequences of pollution stimulated alternative approaches. This led to recycling becoming a virtue, then a legal necessity through reduce-reuse-recycle and targets driven by national and international legislation. However, the virtues and legal requirements to minimise single use disposal of waste materials and encouraging greater recycling has to be done without adding to human health risk. Domestic and commercial waste is by definition a complex and diverse mix of materials requiring separation into individual recyclable products. Despite increasing automation, waste recycling still remains (and will for some time to come) labour-intensive. Some practices associated with waste recycling may increase the potential for workers to be exposed to dusts, chemicals and, where organic materials are involved, bioaerosols (airborne micro-organisms or their products). Uncontrolled exposure to bioaerosols via inhalation can increase the potential for allergic lung disease, potentially putting waste and recycling workers at risk. Engineering control such as the use of local exhaust ventilation is feasible but can be difficult to apply, and personal protection often is not a practical alternative. This presentation will describe research showing potential exposure to bioaerosols in waste composting, materials recycling facilities and energy from waste, the possible health consequences of exposure, and will consider practical mitigations applicable to the industry.
66 A New Raman Spectroscopy Approach for the Measurement of Respirable Crystalline Silica Aerosols Collected onto Filters: Practical Considerations and Advantages
Authors: Stacey Peter , Clegg Francis , Sammon Christopher 
Published: May 2023

Abstract
It is estimated that 560,000 workers in the United Kingdom are potentially exposed to respirable crystalline silica (RCS), which can cause disabling diseases such as silicosis and cancer. The incidence of silicosis in exposed workers can occur at levels below current workplace exposure limits and sensitive analytical techniques are needed to measure low RCS concentrations. The analytical performance of a new Raman spectroscopy method was compared with current X-ray diffraction (XRD) methods. The study investigated limits of detection, measurement uncertainty and measured samples collected from inside respirators. In total, 119 respirable, thoracic, and samples from the Sioutas impactor (PM10 to PM2.5) were also collected from cutting and polishing of engineered and natural stones and analysed for RCS. The LOD for Raman of 0.26 µg is lower than those published for current XRD or infrared methods (5 to 10 µg). The coefficients of determination were between 0.97 and 0.94. The Raman response is as stable as XRD when measuring samples with different median particle sizes (from 0.5 to 7 µm). Raman measurements were significantly different at the 95 % confidence level for the respirable samples (slope = 1.11) but not for thoracic samples (slope = 1.03). Raman spectroscopy has an advantage when measuring quartz in the presence of some minerals that cause interferences with XRD such as zircon. Raman spectroscopy is a promising alternative to XRD for RCS measurements. It has a low LOD and few modifications of current protocols would be necessary to adopt a Raman analysis approach.
2022© Crown copyright
99 Influence of Storage Conditions on the Evaluation of Metal Bioaccessibility and Oxidative Potential of Welding Fumes
Authors: Ghanem Manuella , Alleman Laurent Y , Rousset Davy , Perdrix Esperanza , Coddeville Patrice , Matera Virginie 
Published: May 2023

Abstract
Welding fumes (WF) are a complex mixture of ultrafine polymetallic particles, which can deposit in all regions of the respiratory tract. They contain high levels of transition metals (Cr, Cu, Mn …) known to catalyze the production of reactive oxygen species which are related to numerous adverse health effects. In industrial hygiene, collected WF are analyzed several days later, following usual standard techniques. However, during storage WF samples may undergo several physico-chemical modifications that may lead to an underestimation of their oxidative potential (OP) and metal bioaccessibility. In this work, we determined the influence of several usual storage conditions on the OP (dithiothreitol method OPDTT) and metal bioaccessibility of WF. Fresh WF were generated using a controlled welding bench and the collected particles were subsequently stored following various conservation conditions (temperature, atmosphere composition and durations) before analysis. OPDTT of WF significantly decrease with increasing storage duration when stored in ambient air, either at +20°C or -20°C, while there are no significant variations for storage under N2(g). Furthermore, the metal bioaccessibilities show similar trends to that of the OPDTT of WF for the tested conservation conditions. This work confirms that storage conditions of WF have an undeniable influence on their metal bioaccessibility and OPDTT. On-line analysis could offer an alternative to WF filter sampling, using OPDTT as a probe of health monitoring for exposed professionals
14 The Development and Characterisation of Novel Monoclonal Antibodies (Mabs) for 1-Hydroxypyrene Glucuronide (1-OHPyrG) Determination and Polycyclic Aromatic Hydrocarbon (PAH) Biomonitoring
Authors: Ball Lathan , Baker Claire , Carter Harry , Jones Kate 
Published: May 2023

Abstract

Objective
PAHs are produced during the incomplete burning of organic materials. PAH sources include vehicle exhaust, tobacco smoke and waste incineration. Cancer is a significant endpoint of PAH exposure. Pyrene is a common component of PAH exposures and metabolism of pyrene leads to the excretion of 1-OHPyrG in urine. Measurement of 1-OHPyrG has been used to assess occupational and environmental exposure to PAHs. The production of Mabs to 1-OHPyrG will allow the development of novel PAH biomonitoring tests, facilitating the introduction of routine screening and safeguarding human health.

Methods
1-Pyrenebutyric acid was coupled to a carrier protein and a sheep Mab raised to 1-OHPyrG. A second Mab which binds the Mab-1-OHPyrG immune complex was also produced and a novel urinary non-competitive ELISA developed. Careful formulation of assay buffers has overcome the heterogeneous nature of urine. Assay performance was confirmed through binding studies with structurally similar metabolites, reproducibility testing and a comparative method study.

Results
A sensitive and specific ELISA (measuring range 20-500pg/ml) was used to detect elevated levels of 1-OHPyrG in urine. Occupational samples determined by ELISA and HPLC-fluorescence were in good agreement (R2=0.91, N=20). A test kit is now being transferred to manufacture.

Conclusions
The development of a novel ELISA for 1-OHPyrG has allowed the production of a sensitive and specific PAH biomonitoring test kit. Kits increase the accessibility of biomonitoring and facilitate the introduction of routine screening. Alternate assay formats are being investigated. A lateral flow “point of care” test will enable on-site testing and significantly increase the utility of biomonitoring.