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Background: Only a few studies with small sample sizes have compared electronic Objective Structured Clinical Examination (OSCE) rating checklists with traditional paper-based OSCE rating checklists. In this study, the examiner-perceived usability and preference for type of OSCE checklist (electronic vs. paper based) were compared, and the influence of OSCE checklist type on missed ratings was determined, for the Swiss Federal Licensing Examination in clinical skills for human medicine. Methods: All examiners in the Swiss Federal Licensing Examination in clinical skills for human medicine were invited over two subsequent years to evaluate the OSCE checklist type they had worked with during the examination. This was based on a questionnaire with 14 closed questions (i.e., demographic, checklist-type experience, perceived usability, checklist type preference). Furthermore, the numbers of missed ratings for the paper-based checklist were recorded. Results: The data from these examiners (n=377) with experience of both OSCE checklist types were analyzed. The electronic OSCE checklist was rated significantly higher on all usability aspects (i.e., ease of use, candidate rating and error correction, clarity, distraction using the checklist, overall satisfaction), except for the speed of registering comments (no significant difference). The majority of the examiners in both years (2014: 54.5%, n=60, 2015: 89.8%, n=230) reported preference for working with the electronic OSCE checklist in the future. Missed ratings were seen for 14.2% of the paper-based OSCE checklists, which were prevented with the electronic OSCE checklists. Conclusions: Electronic OSCE checklists were rated significantly more user-friendly and were preferred over paper-based OSCE checklists by a broad national sample of examiners, supporting previous results from faculty-level examinations. Furthermore, missed ratings were prevented with the electronic OSCE checklists. Overall, the use of electronic OSCE checklists is therefore advisable. [ABSTRACT FROM AUTHOR]

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Direct printing nanoparticle-based conductive inks onto paper substrates has encountered difficulties e.g. the nanoparticles are prone to penetrate into the pores of the paper and become partially segmented, and the necessary low-temperature-sintering process is harmful to the dimension-stability of paper. Here we prototyped the paper-based circuit substrate in combination with printed thermoplastic electrically conductive adhesives (ECA), which takes the advantage of the capillarity of paper and thus both the conductivity and mechanical robustness of the printed circuits were drastically improved without sintering process. For instance, the electrical resistivity of the ECA specimen on a pulp paper (6 × 10-5Ω·cm, with 50 wt% loading of Ag) was only 14% of that on PET film than that on PET film. This improvement has been found directly related to the sizing degree of paper, in agreement with the effective medium approximation simulation results in this work. The thermoplastic nature also enables excellent mechanical strength of the printed ECA to resist repeated folding. Considering the generality of the process and the wide acceptance of ECA technique in the modern electronic packages, this method may find vast applications in e.g. circuit boards, capacitive touch pads, and radio frequency identification antennas, which have been prototyped in the manuscript. [ABSTRACT FROM AUTHOR]

Abstract: Carbon black, a black material popular for use in electronic paper, could limit the performance of the electronic paper due to its non-uniform structure. Carbon spheres, with spherical shape and relatively narrow size distribution, are expected to overcome this limitation and substitute for carbon black in the electronic paper. Carbon spheres were synthesized through a hydrothermal reaction using glucose as a raw material. By controlling reaction time and glucose concentration, appropriate non-agglomerated carbon spheres with an average diameter of 202.26 (±26.15) nm were fabricated. To increase their dispersibility in dielectric fluid, p-(2-ethylhexyl acrylate) was grafted onto the surface of the carbon spheres. Then, acid and base charge control agents were mixed with the carbon spheres to produce a pigment with higher mobility in the dielectric fluid. The optimized combination of pigment, charge control agent and solvent reveals reasonably fast switching time of about 540 ms. [Copyright &y& Elsevier]

Smart textiles, also known as electronic textiles or e-textiles, are advanced materials that merge traditional textile structures with integrated electronic components and technologies. These textiles offer enhanced functionality and capabilities by incorporating sensors, actuators, power sources, processing units, and communication systems. They enable interaction with the environment and other devices, going beyond the capabilities of traditional textiles. This paper overviews smart textiles and their applications in various sectors such as sportswear, industry, automotive, entertainment, military, public sector, healthcare, and safety domains. It also highlights recent advancements in the field. The focus is wearable fabric-based personal systems, including fitness monitoring, safety, security, and promoting a healthy lifestyle. Integrating smart textiles into garments and accessories can revolutionise industries and improve the quality of life by offering personalised and innovative solutions. [ABSTRACT FROM AUTHOR]

Organic electronic applications are envisioned to address broad markets, which includes flexible displays, electronic papers, sensors, disposable and wearable electronics, and medical and biophysical applications, leading to a tremendous amount of interest from both academia and industry in the study of devices. These fields of science and technology constitute interdisciplinary fields that cover physics, chemistry, biology, and materials science, leading, as a wanted output, to the elucidation of physical and chemical properties, as well as structures, fabrication, and performance evaluation of devices and the creation of new knowledge underlying the operation of organic devices using new synthesized organic materials—organic semiconductors. We testify the situation when the available organic electronic applications sometimes lack a theoretical background. The cause may be the complicated properties of disordered, weak bounded, molecular materials with properties different from their inorganic counterparts. One of the basic information-rich resources is the electronic structure of organic semiconductors, elucidated by the methods, hardly possible to be transferred from the branch of inorganic semiconductors. Electrochemical spectroscopic methods, in general, and electrochemical impedance spectroscopy, in particular, tend and seem to fill this gap. In this Perspective article, the energy resolved-electrochemical impedance spectroscopic method for electronic structure studies of surface and bulk of organic semiconductors is presented, and its theoretical and implementation background is highlighted. To show the method's properties and strength, both as to the wide energy and excessive dynamic range, the basic measurements on polymeric materials and D–A blends are introduced, and to highlight its broad applicability, the results on polysilanes degradability, gap engineering of non-fullerene D–A blends, and electron structure spectroscopy of an inorganic nanocrystalline film are highlighted. In the outlook and perspective, the electrolyte/polymer interface will be studied in general and specifically devoted to the morphological, transport, and recombination properties of organic semiconductors and biophysical materials. [ABSTRACT FROM AUTHOR]

Rhombic dodecahedron-architectured Ni–Cu nanostructures pinned with N-doped carbon (Ni–Cu/NC) are manufactured using Ni–Cu–zeolitic imidazolate frameworks (Ni–Cu–ZIF-8) as soft templates. The as-established ZIF-8 and metal/NC series nanocatalysts are loaded on biodegradable butter sheet papers (BSPs) and used as flexible electrochemical probes for high-performance electrochemical nonenzymatic glucose sensors (ENEGSs). The optimized molecular and electronic structures and charge density distribution of as-formulated ZIF-8 and metal/C series nanostructures are realized with DFT studies, and the influences of aforesaid unique properties on glucose electrooxidation are established with various electrochemical techniques. Owing to the robust carbon network-interlaced metallic units, high electrical conductivity, large surface area, and extended active sites, Ni–Cu–ZIF-8-derived Ni–Cu/NC demonstrates the elevated ENEGS performance including lower detection limit, high sensitivity, and elevated specificity under alkaline regimes that actualize Ni–Cu/NC/BSP's practical glucose sensing recognition in human serum. Thus, the as-fabricated Ni–Cu/NC/BSP extends exclusive benefits of having simple fabrication and being cost-efficient, reliable, and reusable, along with high glucose sensing performance, accessing innovative conveniences to epitomize technically sound and economically viable boulevards in the amplification of ENEGSs. [ABSTRACT FROM AUTHOR]

Printing electronics has led to application areas which were formerly impossible with conventional electronic processes. Solutions are used as inks on top of large areas at room temperatures, allowing the production of fully flexible circuitry. Commonly, research in these inks have focused on organic and metal-oxide ink materials due to their printability, while these materials lack in the electronic performance when compared to silicon electronics. Silicon electronics, on the other hand, has only recently found their way in solution processes. Printing of cyclopentasilane as the silicon ink has been conducted and devices with far superior electric performance have been made when compared to other ink materials. A thermal annealing step of this material, however, was necessary, which prevented its usage on inexpensive substrates with a limited thermal budget. In this work, we introduce a method that allows polycrystalline silicon (poly-Si) production directly from the same liquid silicon ink using excimer laser irradiation. In this way, poly-Si could be formed directly on top of paper even with a single laser pulse. Using this method, poly-Si transistors were created at a maximum temperature of only 150 °C. This method allows silicon device formation on inexpensive, temperature sensitive substrates such as polyethylene terephthalate, polyethylene naphthalate or paper, which leads to applications that require low-cost but high-speed electronics. [ABSTRACT FROM AUTHOR]

Along the lines indicated by recent papers, I have revised my results for the absorption and dispersion properties of the pyramid shaped quantum dots under the simultaneous action of incident light and external electric field. The results related to: (i) electronic structure calculations in pyramid shaped quantum dots under applied electric fields and (ii) the tuning of the optical absorption and the group velocity by varying the electric field strength and the ellipticity parameter of the probe light pulse remain unaffected. However, great dissimilarities are found between the old and new results for large intensities of the incident light. [ABSTRACT FROM AUTHOR]

The copper–phenanthroline complex CuI(Phen)2 was the first artificial nuclease studied in biology. The mechanism responsible for this activity involves CuII(Phen)2 and H2O2. Even if H2O2/Cu systems have been extensively studied in biology and oxidative chemistry, most of these studies were carried out at physiological pH only, and little information is available on the generation of radicals by the H2O2/CuII-Phen system. In the context of paper pulp bleaching to improve the bleaching ability of H2O2, this system has been investigated, mostly at alkaline pH, and more recently at near-neutral pH in the case of dyed cellulosic fibers. Hence, this paper aims at studying the production of radicals with the H2O2/CuII-Phen system at near-neutral and alkaline pHs. Using the EPR/spin-trapping method, HO• formation was monitored to understand the mechanisms involved. DMPO was used as a spin-trap to form DMPO–OH in the presence of HO•, and two HO• scavengers were compared to identify the origin of the observed DMPO–OH adduct, as nucleophilic addition of water onto DMPO leads to the same adduct. H2O2 decomposition was enhanced by the addition of CuII–Phen (and only slightly by addition of CuSO4), reaching a level similar to the Fenton reagent at near-neutral pH. This evidences the role of Phen, which improves the effect of CuII by tuning the electronic structure and structural properties of the corresponding CuII complexes. [ABSTRACT FROM AUTHOR]

Strategies for changing the conductivity of Li 2 CO 3 is introduced into the fabrication of Li-CO 2 battery. Benefitting from the favorable hierarchical architecture constructed (CPM-MnO 2), facile charge transfer occurs between catalytic surface and Li 2 CO 3 by –OH⋯O hydrogen bonds improves the metallicity of Li 2 CO 3 , facilitating the formation/decomposition of Li 2 CO 3 and bestowing an ultra-long-term stability of 1087 cycles (4348 h). Taking into account its simplicity, scalable character and outstanding performance, this hierarchical composite electrode paves an effective trajectory for the future development of highly efficient cathodes for durable metal-CO 2 batteries. [Display omitted] • Excellent hierarchical structure of MXene and MnO 2 on carbon paper was fabricated. • Enriched charge transfer occurred on MXene and the MnO 2 by OH⋯O hydrogen bonding. • The prepared batteries showed an ultra-long cycle lifetime and low overpotential. • The optimized electronic structure can improve the metallicity of Li 2 CO 3. • The accelerated decomposition of discharge products promoted CRR and CER kinetics. Lithium-CO 2 batteries are recognized as an essential strategy for efficient carbon sequestration and energy storage to achieve carbon neutrality. Their cycle-ability and polarization voltage, however, are hindered by high decomposition voltage (≈4.3–4.5 V) of insulating Li 2 CO 3. Herein, we report a significant advance toward the rational design of self-supporting and ultra-long cycle lifetime cathode for Li-CO 2 batteries, dependence on a favorable hierarchical architecture and rich charge transfer constructed by homogeneously distributed MnO 2 nanoplates rooted in the MXene surface supported by carbon paper. Detailedly, it exhibits impressive ultra-long-term stability of 1087 cycles (4348 h) with a low polarization gap (≈ 0.47 V) at a high current of 200 μA cm−2, which is outperformed by all the liquid electrolyte-based Li-CO2 batteries reported previously. Electronic structure analysis reveals that facile charge transfer occurs between catalytic surface and Li 2 CO 3 , springing from the –OH functional group (in MXene) to MnO 2 by –OH⋯O hydrogen bonds, which acts as charge transfer channels, improving the metallicity of Li 2 CO 3 and facilitating its decomposition and extending battery cyclability. This work paves an effective trajectory for the future development of highly efficient cathodes for durable metal-CO 2 batteries. [ABSTRACT FROM AUTHOR]

Rechargeable zinc--air batteries are attracting great attention due to their high theoretical specific energy, safety, and economic viability. However, their performance and large-scale practical applications are largely limited by poor durability and high overpotential on the air-cathode due to the slow kinetics of the oxygen evolution and reduction reactions (OER/ORR). Therefore, it is highly desired to develop new bifunctional catalysts to improve the OER and ORR kinetics. In this paper, NiCo2Se4 nanowires were uniformly grown on carbon fiber paper (CFP) for the first time. With an overpotential for OER of 327 mV, NiCo2Se4 nanowires show a better performance than RuO2 (350 mV) and a high stability. Moreover, their half-wave potential of 0.77 V and limiting current density of 3.75 mA·cm-2 make it a promising non-precious-metal catalyst for ORR, with performance close to Pt/C (0.87 V, 3.7 mA·cm-2). The excellent performance is attributed to the nanowire morphology with efficient 1D electronic pathways, high conductivity of NiCo2Se4 and an enhanced electronic structure, thanks to a mixed valence of nickel and cobalt ions. [ABSTRACT FROM AUTHOR]

Abstract: Femtosecond white-light continuum probe transient absorption and reflectivity measurements of bulk graphite and graphene paper are reported. In graphite, the relaxation of photoinduced electron–hole pairs happens through in-plane electron–electron and electron–phonon scattering in ≃200fs, while the ps dynamics is due to the modulation of the electronic structure by out-of-plane structural motions. The ps dynamics of the optical signal is strongly reduced in graphene paper, where the out-of-plane bond is disrupted, while the short component of the dynamics is identical in both materials. These results show that in 2D-graphene, the carrier relaxation occurs in ≃200fs. [Copyright &y& Elsevier]

The as-prepared NCMOF/expanded graphite paper (NCMOF/EGP) exhibits high specific capacitance of 2.41 F cm−2 at 0.5 A cm−2, and still retain the specific capacitance of 1.75 F cm−2 even at 20 A cm−2, indicating the excellent rate capability. • NiCo-MOF/EGP composite has three-dimensional hierarchical structure. • NiCo-MOF/EGP electrodes have a high capacitance of 2.41 F cm−2 at 0.5 A cm−2. • The supercapacitor show high energy density of 0.11 mW h cm−2. • The capacitance retention of supercapacitor device is 71.2% after 10,000 cycles. Metal-organic frameworks (MOFs) are considered as a promising energy storage material owing to their inherent advantages of large surface area, regulatable pore size and functional groups. However, the relative poor electronic conductivity is an obstacle to their wide practical application. Herein, the partially-exfoliated graphite paper (EGP) composed of graphene nanosheets is prepared by a controlled cathodic exfoliation. EGP exhibits 3D hierarchical porous structure and good electronic conductivity, which acts as an ideal substrate for growing accordion-like structure NiCo-based bimetal-organic framework (NCMOF). The as-synthesized NCMOF/EGP shows high areal specific capacitance of 2.41 F cm−2 at 0.5 mA cm−2, and good rate performance of 72.6% at the current densities from 0.5 to 20 mA cm−2. Furthermore, the constructed NCMOF/EGP//active carbon delivers an energy density of 0.11 mW h cm−2 at a power density of 0.75 mW cm−2, and long cycle life. The outstanding electrochemical energy storage performance of NCMOF/EGP are assigned to 3D hierarchical porous structure and good electronic conductivity of EGP combined with layered structure of NCMOF. [ABSTRACT FROM AUTHOR]

In recent years there has been a rapid growth in the development and application of new stochastic methods in electronic structure. These methods are quite diverse, from many-body wave function techniques in real space or determinant space to being used to sum perturbative expansions. This growth has been spurred by the more favorable scaling with the number of electrons and often better parallelization over large numbers of central processing unit (CPU) cores or graphical processing units (GPUs) than for high-end non-stochastic wave function based methods. This special issue of the Journal of Chemical Physics includes 33 papers that describe recent developments and applications in this area. As seen from the articles in the issue, stochastic electronic structure methods are applicable to both molecules and solids and can accurately describe systems with strong electron correlation. This issue was motivated, in part, by the 2019 Telluride Science Research Center workshop on Stochastic Electronic Structure Methods that we organized. Below we briefly describe each of the papers in the special issue, dividing the papers into six subtopics. [ABSTRACT FROM AUTHOR]

DFT calculations with full geometry optimization have been performed on the series (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni), as well as on the cations of the Fe, Co and Ni complexes. The compounds where M = Fe and Ni (as-indacene series) and M = Mn, Fe and Co (s-indacene series) were found to possess closed-shell ground states. In the mixed-valent cations as well as in the other open-shell species, the degree of metal–metal communication and the participation of the ligand into the spin density were evaluated. In general, the larger the total electron number, the larger the metal–metal communication and ligand participation to the frontier orbitals. [ABSTRACT FROM AUTHOR]

Correlation between the photoinduced shape changes of diarylethene single crystals and their molecular packing in the crystals was studied. Crystals of 1,2-bis(5-ethyl-2-phenyl-4-thiazolyl)perfluorocyclopentene (3a) and 1,2-bis(2-isopropyl-5-phenyl-3-thienyl)perfluorocyclopentene (4a) showed similar photoinduced deformation from square to lozenge as that of 1,2-bis- (2-ethyl-5-phenyl-3-thienyl)perfluorocyclopentene (1a). Although these three diarylethenes have different electronic structures and exhibit different colours upon UV irradiation, the crystallographic structures and molecular packing of the crystals are very similar to each other. The result indicates that the deformation mode is determined by the packing mode of component molecules in the crystal. X-Ray crystallographic analysis of a micrometre-sized crystal 1a(20 × 15 × 8 μm) prepared by sublimation revealed that the small-size crystal, which shows photoinduced deformation, has the same crystal structure as that of the large bulk crystal. [ABSTRACT FROM AUTHOR]

Using first-principles calculations based on density-functional theory, this paper investigates the electronic structure and magnetic properties of the Heusler alloy Mn2LiGe bulk and its (001) surfaces. The Mn2LiGe bulk is demonstrated to be inverse Heusler alloy with space group of F43m and lattice constant of 5. 87 Å. A direct band gap with a width of 1. 1 eV near the Fermi surface of the spin-down channel is detected. The Mn2LiGe bulk possesses stable half-metallic and magnetism in the lattice constant range of 5. 55 - 6. 33 Å. In addition, six different surface structures of Mn2LiGe are constructed in this paper. The first layer atoms on the surface undergo different displacements, increasing the surface roughness. Due to surface effects, the magnetic properties of atoms on the surface are different compared to those in the bulk. Both the MnA MnA and MnB MnB surface structures have the highest magnetic moments, while the LiLi and the GeGe surface structures have the lowest magnetic moments. Electronic structure calculations show that the half-metallic band gap present in the bulk is destroyed in all six surface structures and the spin polarization is weakened in varying degrees. Only the LiLi surface structure maintains up to 99. 9% of the surface spin polarization, making the surface an excellent prospect for applications in spintronic devices. [ABSTRACT FROM AUTHOR]

The purpose of this study is to find the most effective and cost-efficient ways to improve the security and stability of electronic election and vote counting systems, as well as to identify the main targets of intruders and vulnerabilities of the system to prevent possible attacks. This paper describes the main types and of hacker attacks and their mechanism, assesses the consequences of damage to the structures of electronic elections in the United States, France, Germany, Northern Macedonia, and Indonesia. The vulnerabilities of electronic election systems were investigated and the technology for their detection during development and testing was provided. Recommendations were given on the implementation of preventive work to reduce the risks of hacker attacks. The study explained the motives of the crimes committed in the cyberspace of electronic election systems. [ABSTRACT FROM AUTHOR]

Abstract: In this paper we present electronic and optical properties of two important scintillating materials: the Bi4Ge3O12 (BGO) and the Bi4Si3O12 (BSO). These properties were calculated by first-principles, density-functional theory based full potential augmented plane wave method. We discuss the differences between the band structures and optical constants of the BGO and BSO, and analyze the process of absorption of the radiation energy in these materials. Our results indicate that the major part of this energy is absorbed by the O p-electrons and then transferred to the Bi p-electrons. [Copyright &y& Elsevier]

Rhodium-catalyzed asymmetric arylation of imines using electronically and sterically-modified chiral diene ligands gave the corresponding diarylmethylamines in high yield and with high enantioselectivity using just 0.3 mol% of catalyst. [ABSTRACT FROM AUTHOR]

The electrocatalytic production of ammonia has garnered considerable interest as a potentially sustainable technology for ammonia synthesis. Recently, non-metallic-doped materials have emerged as promising electrochemical catalysts for this purpose. This paper presents a comprehensive review of the latest research on non-metallic-doped materials for electrocatalytic ammonia production. Researchers have engineered a variety of materials, doped with non-metals such as nitrogen (N), boron (B), phosphorus (P), and sulfur (S), into different forms and structures to enhance their electrocatalytic activity and selectivity. A comparison among different non-metallic dopants reveals their distinct effects on the electrocatalytic performance for ammonia production. For instance, N-doping has shown enhanced activity owing to the introduction of nitrogen vacancies (NVs) and improved charge transfer kinetics. B-doping has demonstrated improved selectivity and stability, which is attributed to the formation of active sites and the suppression of competing reactions. P-doping has exhibited increased ammonia generation rates and Faradaic efficiencies, likely due to the modification of the electronic structure and surface properties. S-doping has shown potential for enhancing electrocatalytic performance, although further investigations are needed to elucidate the underlying mechanisms. These comparisons provide valuable insights for researchers to conduct in-depth studies focusing on specific non-metallic dopants, exploring their unique properties, and optimizing their performance for electrocatalytic ammonia production. However, we consider it a priority to provide insight into the recent progress made in non-metal-doped materials and their potential for enabling long-term and efficient electrochemical ammonia production. Additionally, this paper discusses the synthetic procedures used to produce non-metal-doped materials and highlights the advantages and disadvantages of each method. It also provides an in-depth analysis of the electrochemical performance of these materials, including their Faradaic efficiencies, ammonia yield rate, and selectivity. It examines the challenges and prospects of developing non-metallic-doped materials for electrocatalytic ammonia production and suggests future research directions. [ABSTRACT FROM AUTHOR]

Introducing post-transition metal cations is an excellent strategy for enhancing optical properties. This paper focuses on four isomers, namely the X2PO4I (X = Pb, Sn, Ba, and Sr) series. For the first time, the paper's attention is paid to the changes in electronic structure, as well as refractive indices and birefringence, with and without the inclusion of spin–orbit effects in this series. The first-principles results show that spin–orbit effects of the 5p and 6p states found in these compounds lead to splitting of the bands, narrowing of the band gap, enhancement of the lone-pair stereochemistry, and enhancement of the refractive indices and birefringence. Moreover, a comparison of the lone-pair electron phosphates, X2PO4I (X = Pb and Sn), and the isomeric alkaline earth metal phosphates, X2PO4I (X = Ba and Sr), reveals that changes in the band structure have a greater effect on the enhancement of the birefringence than the slight enhancement of the lone-pair stereochemical activity. This study has important implications for a deeper understanding of the optical properties of crystals and the design of novel optical materials. [ABSTRACT FROM AUTHOR]

In this paper, the structural, electrical and optical effects of WS2 doped with silicon atoms after torsional deformation are investigated using first-principles calculations. First-principles calculations for metal disulfide-WS2. The doping of Si atoms gives WS2 a tunable band gap, and the surface state is successfully transformed from a 2.0 eV band gap to a quasi-metal with a 0.254 eV band gap, and the change of the doped Si atoms causes a redshift in the absorption peak and a blueshift in the reflection peak. The band gap of WS2 can be effectively adjusted by torsional deformation on the basis of Si-doped atoms in the range 0.254–0.052 eV. Calculations of optical properties show that Si-doped WS2 with a torsion angle of 1 0 ∘ has the lowest light absorption peak and Si-doped WS2 with a torsion angle of 8 ∘ has the lowest light reflection peak. This paper opens up new possibilities for designing materials on demand. [ABSTRACT FROM AUTHOR]

Electronic structure and carrier behavior in semiconductor junctions can be effectively modulated on the application of strain. This work represents the first demonstration of a large-area, flexible, paper-based graphene-molybdenum disulfide (Gr/MoS2) broadband photodetector using a low-cost solution-processed hydrothermal method and enhancement in photodetection through strain modulation by assembling the device on polydimethylsiloxane. Optimization, in terms of process parameters, was carried out to obtain trilayer MoS2 over Gr-cellulose paper. Under strain, potential barrier variation and piezopotential induced in MoS2 leads to 79.41% enhancement in photodetection in the visible region. Piezopotential induced in MoS2 lowers the conduction-band energy thereby increasing the effective electric field favoring easy electron-hole separation. The advantage of vertically stacked Gr/MoS2 for the photodetector is the utilization of the entire area as a junction where effective separation of electron-hole pairs occurs. Detailed studies of the mechanism in terms of potential barrier variation in Gr/MoS2 and an energy-band diagram are presented to help understand the proposed phenomenon. The present work demonstrates the significance of few-layer MoS2 or Gr in relation to strain-modulated photosensing in comparison to their counterparts grown via chemical vapor deposition. The results provide an excellent approach for the fabrication of low-cost heterojunctions for improved optoelectronic performance, which can be further extended to similar 2D-material heterojunctions for analog, digital and optoelectronic applications. [ABSTRACT FROM AUTHOR]

CuGBasis is a free and open-source CUDA®/Python library for efficient computation of scalar, vector, and matrix quantities crucial for the post-processing of electronic structure calculations. CuGBasis integrates high-performance Graphical Processing Unit (GPU) computing with the ease and flexibility of Python programming, making it compatible with a vast ecosystem of libraries. We showcase its utility as a Python library and demonstrate its seamless interoperability with existing Python software to gain chemical insight from quantum chemistry calculations. Leveraging GPU-accelerated code, cuGBasis exhibits remarkable performance, making it highly applicable to larger systems or large databases. Our benchmarks reveal a 100-fold performance gain compared to alternative software packages, including serial/multi-threaded Central Processing Unit and GPU implementations. This paper outlines various features and computational strategies that lead to cuGBasis's enhanced performance, guiding developers of GPU-accelerated code. [ABSTRACT FROM AUTHOR]

Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software architecture, and examples of applications enabled by the methods it implements. [ABSTRACT FROM AUTHOR]