A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A-H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kind of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity some parameters of usefulness for future QSAR studies, their predicted biological targets and the the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A-H pharmacokinetics are also reported.

Molecules sourced from marine environments hold immense promise for the development of novel therapeutic drugs, owing to their distinctive chemical compositions and valuable medicinal attributes. Notably, Talarolide A and Talaropeptides A-D have gained recent attention as potential candidates for pharmaceutical applications. This study aims to explore the chemical reactivity of Talarolide A and Talaropeptides A-D through the application of molecular modeling and computational chemistry techniques, specifically employing Conceptual Density Functional Theory (CDFT). By investigating their chemical behaviors, the study seeks to contribute to the understanding of the potential pharmacological uses of these marine-derived compounds. The investigation involves the utilization of molecular modeling and computational chemistry tools, with a specific focus on Conceptual DFT. These techniques are applied to examine the chemical reactivity of Talarolide A and Talaropeptides A-D, shedding light on their potential for interacting with various biological targets. The research reveals insights into the chemical reactivity of Talarolide A and Talaropeptides A-D, uncovering active reaction sites and potential biological targets. Talarolide A demonstrates robust anti-inflammatory properties and antitumor activity against diverse cancer cell lines, while Talaropeptide A displays antimicrobial efficacy against both bacteria and fungi. The study underscores the significance of comprehending the chemical reactivity of natural marine products for advancing pharmaceutical development. By employing computational tools such as Conceptual DFT, this research uncovers crucial information about the active sites and potential targets of Talarolide A and Talaropeptides A-D. The findings contribute to the broader understanding of marine-derived peptides and their prospects as pharmaceutical agents, though further investigations are necessary to fully elucidate their pharmacological attributes.

This paper explores the relationships between marketing strategies, social media platforms, the adoption and diffusion of products and services, and organizational resilience to gain an understanding of the ability of organizations to cope with disruptive events (e.g., COVID-19). This can be achieved through effective marketing strategies and the efficient use of social media platforms. In fact, resilience thinking can help organizations maintain their operations by increasing the adoption and diffusion of their products and services through the use of effective marketing strategies. To achieve this article’s objectives, a literature review is conducted to help develop a conceptual framework that highlights a clear relationship between the previously discussed concepts. In addition, the novel nature of the relationship between marketing strategies and organizational resilience is dissected and its significance for organizations is demonstrated. In fact, the findings of this study suggest that effective marketing strategies that consider the "what," "who," and "how" dichotomies and the efficient use of social media to promote the adoption and diffusion of products and services can significantly enhance the resilience of organizations. These relationships can serve as a starting point for further studies examining and empirically analyzing marketing strategies and their positive effect on strengthening organizational resilience.

Studies have demonstrated the critical role that safety plays in preserving favourable working conditions in the construction industry, which is necessary to accomplish goals. The aim of this research was to inform stakeholders in the construction industry in developing nations about the value of safety and possible strategies for influencing their opinions regarding safety protocols. The importance of safety to the construction sector, which is crucial to the advancement of the country, has also been emphasized. However, due to a lack of adequate safety understanding among stakeholders in the construction sector, the construction industry is characterized by a great deal of instability and hazard. To determine what factors, affect productive working conditions in the construction production, this study examined safety. A conceptual framework for safe working conditions in the construction sector was developed by considering several aspects, including the person dimension, environment factor, safety behaviour, organization features, technology, and incentives. It is now imperative to bring in these dimensions to improve the safe working conditions in the construction industry, particularly in the developing countries. By putting these safety factors into practice, the construction industry can reduce safety risks, lower the number of accidents and fatalities, cut expenses related to subpar safety performance, safeguard the reputation of construction companies, boost employee morale and satisfaction with their work, enhanced employee retention, reduced absenteeism, and enhanced sustainability goals. Additionally, the proposed conceptual framework is assured to be new and to be widely accepted in the developing nations. Based on this assumption the conceptual framework is designed.

In this paper, the synthesis of two novel luminescent Eu3+ ion complexes [Eu(TFT)3(phen) (1) and Eu(TFT)3(bpy)•Hex (2)] based on the combination of 2-(2,2,2-trifluoroethyl)-1-tetralone (TFT), containing n-donor ligands (1,10-phenanthroline or 2,2'-Bipyridine) and Eu3+ ion is reported herein, and their structural features are discussed on the basis of X-ray crystallographic and thermal analyses. We observed that the ligands transfer energy effectively to the metal center by fluorescence, IR and UV spectrograms studies. The structures and properties of complexes 1-2 were optimized by the DFT theoretical calculation, and the calculation results were consistent with the experimental X-ray structure data and spectral analysis.

Since the works of Zohar, the concept of spiritual intelligence has been at the center of scientific debates, but exegetical and philological, and other studies have revealed that this concept is not new (Zinsstag, 2010; Moleka, 2021a). The Bible speaks about it with Hebrew words (hokhmah, binah) and Greek words (phronesis, sunesis, noûs, and sophia). In this essay, we examine spiritual intelligence from a philosophical standpoint and discuss some ramifications, such as ethos.

Unmanned vehicles (UVs) have become increasingly important in various scenarios of civil and military operations. The present work aims at the conceptual design of a modular Amphibious Unmanned Ground Vehicle (A-UGV), that can be easily adapted for different types of land and/or water missions, with low monetary cost (<5k€, without sensors). Basing the design on the needs highlighted in the 2021 review of the Strategic Directive of the Portuguese Navy, the necessary specifications and requirements are established for two mission scenarios. Then a market research analysis focused on vehicles currently available, and their technological advances, is conducted to identify existing UVs solutions and respective characteristics/capabilities of interest to the current work. To study and define the geometry of the hull and the configuration of the A-UGV itself, preliminary computational structural and fluid analyses are carried out to ensure it complies with the specifications initially established. As a result, one obtains a fully electric vehicle, with approximate dimensions of 1050×670×450mm (length-width-height), enabled with 6×6 traction capable of reaching 20km/h in land, possesses amphibious capabilities of independent propulsion in water up to 8kts, and with an estimated autonomy of over 60 minutes.

Thermally-assisted-occupation density functional theory (TAO-DFT) has been an efficient electronic structure method for studying the ground-state properties of large electronic systems with multi-reference character over the past few years. To explore the time-dependent (TD) properties of electronic systems (e.g., subject to an intense laser pulse), in this work, we propose a real-time (RT) extension of TAO-DFT, denoted as RT-TAO-DFT. Besides, we employ RT-TAO-DFT to study the high-order harmonic generation (HHG) spectra and related TD properties of molecular hydrogen H2 at the equilibrium and stretched geometries, aligned along the polarization of an intense linearly polarized laser pulse. The TD properties obtained with RT-TAO-DFT are compared with those obtained with the widely used time-dependent Kohn-Sham (TDKS) method. In addition, issues related to the possible spin-symmetry breaking effects in the TD properties are discussed.

In the current era of emerging technologies and cutting-edge inventions, it is equally important to consider the ethical aspects of research and innovations to have an ethical space for the sustainable progress and safety of humanity. The field of nanotechnology research and innovation often faces criticism due to its potential adverse impacts on health, the environment, limited accessibility, high costs, and concerns about data privacy. Therefore, it is crucial to address and resolve these ethical issues systematically. In this regard, we present our findings and methods for exploring the application of the ethics technology assessment method by considering its relevance at different stages of innovation development. Specifically, the present work provides a conceptual framework for ethics technology assessment focused on evaluating a significant innovation in nanotechnology within the domain of food safety with specific reference to mycotoxin remediation. By leveraging the value-sensitive design approach, we described various strategies for analyzing the ethical implications of nanotechnology-based innovations in mycotoxin remediation. Through comprehensive ethics technology assessment, nanotechnology-based innovations can be guided toward becoming more value-oriented, thereby making substantial contributions to social progress.

The description of the microscopic world in quantum mechanics is very different from that in classical physics, and there are some points of view that are contrary to intuition and logic. The first is the loss of reality, the behavior of micro particles shows randomness and hopping. The second is the loss of certainty, the conjugate physical variables of a system cannot be determined synchronously, they satisfy the Heisenberg uncertainty principle. The third is the non-local correlation. The measurement of one particle in the quantum entanglement pair will change the state of the other entangled particle simultaneously. In this paper, some concepts related to quantum entanglement, such as EPR correlation, quantum entanglement correlation function, Bell's inequality and so on, are analyzed in detail. Analysis shows that the mystery and confusion in quantum theory may be caused by the logical problems in its basic framework. Bell's inequality is only a mathematical theorem, but its physical meaning is actually unclear. The Bell state of quantum entangled pair may not satisfy the dynamic equation of quantum theory, so it cannot describe the true state of microscopic particles. In this paper, the correct correlation functions of spin entanglement pair and photonic entanglement pair are strictly derived according to normal logic. Quantum theory is a more fundamental theory than classical mechanics, and they are not parallel relation in logic. However, there are still some unreasonable contents in the framework of quantum theory, which need to be improved. In order to disclose the real relationship between quantum theory and classical mechanics, we propose some experiments which show the wave-particle duality simultaneously and provide intuitionistic teaching materials for the new interpretation of quantum theory.

For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally-assisted-occupation density functional theory (TAO-DFT) has been recently found to outperform the widely used Kohn-Sham density functional theory, when the conventional exchange-correlation energy functionals are employed. Aiming to explore solvation effects on the ground-state properties of nanomolecules with multi-reference character at a minimal computational cost, we combine TAO-DFT with the polarizable continuum model (PCM). To show its usefulness, TAO-DFT-based PCM (TAO-PCM) is employed to study the electronic properties of linear acenes in three different solvents (toluene, chlorobenzene, and water). According to TAO-PCM, in the presence of these solvents, the smaller acenes should have nonradical nature, and the larger acenes should have increasing polyradical nature, showing remarkable similarities to the past findings in the gas phase.

The dimethylaminophenyl-substituted silver phthalocyanine [dmaphPcAg] can be used as a UV-vis photoinitiator for in situ preparation of a silver/polymer nanocomposite. To verify early steps of the supposed mechanism of radical polymerization, we performed quantum chemical calculations of m[dmaphPcAg]q complexes with charges q = +1 to -2 in the two lowest spin states m, of a free ligand and its dehydrogenated/deprotonated products m[dmaphPcHn]q, n = 2 to 0, q= 0, -1 or -2, in the lowest spin states m. The calculated electronic structures and electron transitions of all the optimized structures in CHCl3 solutions are compared with experimental EPR and UV-vis spectra, respectively. The unstable 3[dmaphPcAg]+ species deduced only from previous EPR spin trap experiments was identified. In addition to 2[dmaphPcAg]0, our results suggest the coexistence of both reaction intermediates 1[dmaphPcAg]- and 3[dmaphPcAg]- in reaction solutions. Silver nanoparticle formation is a weak point of the supposed reaction mechanism from the energetic, stereochemistry, and electronic structure points of view.

The origin of a product, consumer familiarity, and purchasing identity are factors that affect perception of cheese consumption. The present study aims at identifying consumers’ conceptualizations and attitudes towards local Greek cheeses of the North-Aegean Sea islands, such as Ladotyri, Graviera, Kasseri, Kaskavali, Melichloro, and Kalathaki, some of which have a Protected Designation of Origin (PDO) status, as opposed to cheeses of non-Greek origin, such as Cheddar, Regatto, and Gouda. Sensory and emotional attributes of local, local PDO, and imported cheeses, and drivers associated with consumers’ choice and acceptance above and beyond their sensory attributes were studied, using three methods: a) Flash Profile to gain insight into the sensory positioning of products and description of samples, b) qualitative analysis of focus groups to pinpoint consumer knowledge, preference, and consumption criteria, and c) a new methodology for natural language processing and sentiment analysis of social media posts to determine consumer conceptualizations. Social media posts have proven to be a valuable source of linguistic and cultural data for cheeses. Local cheeses, including PDO products, were found to be linked to village life and family gatherings, home, tradition, and childhood memories, with saltiness and hardness being their main sensory attributes. Imported cheeses were linked to fast food, pizza, and snacking, with elasticity and gumminess as prominent sensory qualities. The main criterion of purchase was intended usage and versatility, taste and texture, price, and familiarity. The findings provide key sensory attributes, information about consumer purchasing criteria, and relevant vocabulary for the promotion of cheeses as agri-food and gastronomic identity key products.

Cyberspace map, as one of the important tools to describe cyberspace, gives an image to the unpredictable and illusory cyberspace, and has become a research hotspot in the fields of cartography, cyberspace security. Clarifying the concept of cyberspace map and constructing the conceptual model of cyberspace map can promote people's unified cognition of cyberspace. Based on the view of cartography, this paper compares and analyzes some related concepts of cyberspace map, discusses the characteristics of cyberspace map，and gives its concept. After that, it analyzes people's cognition of cyberspace composition. On this basis, it caters to this cognition mode and proposes the conceptual model of cyberspace map. Then, the connotation of the model is elaborated from three aspects: element-space association dimension, element mapping dimension and the map representation dimension. Finally, the specific composition and symbolization of various elements are analyzed. The model provides the top-level framework and theoretical guidance for the research of cyberspace map. This paper aims to adapt to the development trend of Cartography in ternary space, clarify the basic concept of cyberspace map, promote the development of cyberspace mapping theory, and lay the foundation for subsequent research.

Background: Recent disasters have demonstrated gaps in employers’ preparedness to protect employees and promote their well-being in the face of emergencies and disasters affecting the workplace and their communities. Total Worker Health (TWH), a comprehensive perspective developed by the National Institute for Occupational Safety and Health, is a helpful framework for addressing employer preparedness. It includes attention to health and safety at work, and the promotion of the health and well-being of the employee in the context of social determinants of health, such as work-life balance. Methods: TWH concepts, including the domains of TWH and the TWH Hierarchy of Controls, were investigated for their relevance to protecting employees and promoting their well-being during and after crises such as weather disasters, pandemics, and acts of terrorism. Building upon TWH concepts, an employer preparedness framework and model is proposed. Findings: The Model emphasizes upstream prevention, workplace-community linkages, social and economic impacts, and employer leadership through a cyclical planning process. Conclusions/Application to Practice: The Model can assist employers in advancing their preparedness for all hazards through self-assessment and planning agendas based upon the proposed domains.

A typical vibrational spectrum in the ice phase has four separate bands: translation, libration, bending and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Theoretically, an ideal crystal of ice X only has one peak at 998 cm-1 for Raman scattering and two peaks at 450 cm-1 and 1507 cm-1 for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII/VIII and ice X. Despite much experimental and theoretical work on ice X, only this study has clearly indicated these characteristic peaks in the region of the IR band. The phonon density of states shows quite different features than ice VIII, which could be verified by inelastic neutron scattering in the future. The dynamic processes of 15 vibrational normal modes are discussed and the typical hydrogen bonds are missing.

It is always a difficult task to assign the peaks recorded from vibrational spectrum. Herein we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV and can be referenced as inelastic neutron scattering (INS), IR, and Raman experimental spectrum. The INS spectrum is proportional to phonon density of states (PDOS) while the photon scattering signals reflect the normal vibration frequencies near the Brillouin zone (BZ) center. Based on good agreements with experimental data, we identified the relative frequency and made scientific assignments by normal vibration modes analysis. The debating two hydrogen bond (H-bond) peaks among ice phases from INS have been discussed and the dynamic process of H-bond vibrations were found to be classified into two basic modes. we deduce that two H-bond modes are a general rule among ice family and more works are ongoing to investigate this subject.

A deterministic quantum mechanics theory is presented in a series of papers starting with the present one. The proposed theory is shown to be consistent with the current mainstream statistical quantum theory as well as with classical physics. It produces solutions, which demonstrate that causality, physical reality, and determinism are restored and can explain in simple form concerns that are raised by results from the current mainstream statistical quantum theory. The meaning of particle- wave duality and complementarity, the possibility of a particle, like the electron, to cross through the nucleus as it does when the angular momentum of the electron is zero at the ground state of the hydrogen atom, the possibility of a point-size particle to have an “intrinsic spin”, the possibility of “quantum jumps” as the electron transitions instantaneously from one stable orbital to another without passing through the space in between the orbitals and does that at irregular time intervals, and the natural collapse of the wave function as part of the solution are some of the results that emerge from the proposed deterministic quantum mechanics theory. The phenomenon of entanglement is shown to be consistent with the proposed deterministic quantum mechanics theory. The Bohr-Schrödinger energy levels leading to the experimentally confirmed spectral lines, as well as the fine structure constant emerge directly from the solution of the equations governing theproposed deterministic quantum mechanics presented in Part II of these series of papers.

The conceptual reconstruction of Neiwan powerhouse is one of the key activities under the current ongoing mapping project of Taiwanese hydropower plants that mainly took place between 2013 and 2015 and is now focused on micro, pico, and historical power plants. Judging from the fact that the oldest hydropower plant in Taiwan named Guishan starts its operation in 1905, Neiwan powerhouse was among the very first powerhouses that were built across the island to support the electrification of Taiwan. However, the main function of the single turbine equipped Neiwan micro powerhouse was to support mainly the military needs and protect the territories occupied by Japanese troops. Since the powerhouse was built in 1909 and operates only something about 10 year there are very little physical materials or evidence along with contemporaries. Therefore the further reconstruction is based mainly on physical observation of the remains located at the site, old photographs, related articles, treatises and typology of mechanical and civil constructions of other hydropower plant cases in Taiwan hence this paper´s main intention is to pitch a concept reconstruction rather than definite conclusion.

Aiming at the removal of radioactive cobalt ions from water by graphene oxide (GO), the adsorption mechanism of Co2+ on graphene oxide was analyzed using the quantum chemical calculation software Gaussian 16 based on the density functional theory. The influence of material structure factors such as carboxyl group, hydroxyl group, epoxy group and graphene sheet as well as external environmental factors such as pH, temperature and interfering ions on the adsorption effect was determined, and the influence of external environment was verified through experiments. Through calculation and experiment, it was found that the existence of oxygen-containing functional groups on graphene oxide can improve the adsorption efficiency of the materialappropriately,and increasing pH under acidic conditions was also helpful to improve the adsorption effect, and the material had certain selectivity for Co2+, the adsorption capacity and selectivity could be further improved when it was modified by increasing hydroxyl group.

The radio spectrum is a scarce and extremely valuable resource that demands careful real-time monitoring and dynamic resource allocation. Dynamic spectrum access (DSA) is a new paradigm for managing the radio spectrum, which requires AI/ML driven algorithms for optimum performance under rapidly changing channel conditions and possible cyber-attacks in the electromagnetic domain. Fast sensing across multiple directions using array processors, with subsequent AI/ML based algorithms for sensing and perception of the waveforms that are measured from the environment is critical for providing decision support in DSA. As part of directional and wideband spectrum perception, the ability to finely channelize wideband inputs using efficient Fourier analysis is much needed. However, a fine-grain fast Fourier transform (FFT) across a large number of directions is computationally intensive and leads to high chip area and power consumption. We address this issue by exploiting recently proposed approximate discrete Fourier transforms (ADFT) which has its own sparse factorization for real-time implementation at low complexity and power consumption. The ADFT is used to create a wideband multi-beam RF digital beamformer and temporal spectrum-based attention unit which monitors 32~discrete directions across 32~sub-bands in real-time using a multiplierless algorithm having low computational complexity. The output of this spectral attention unit is applied as a decision variable to an intelligent receiver that adapts its center frequency and frequency resolution via FFT channelizers that are custom-built for real-time monitoring at high resolution. This two-step process allows the fine-gain FFT to be applied only to directions and bands of interest as determined by the ADFT based low-complexity 2D spacetime attention unit. The fine-grain FFT provides a spectral signature that can find future use cases in neural network engines for achieving modulation recognition, IoT device identification, and RFI identification. Beamforming and spectral channelization algorithms, digital computer architecture, and early prototypes using a 32-element fully digital multichannel receiver and field programmable gate array (FPGA)-based high-speed software defined radio (SDR) is provided.

The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through vibrational experimental methods (gas-phase FTIR, liquid-phase Raman, and Ar-matrix FTIR spectroscopy) and Density Functional Theory (DFT) calculations. A potential energy surface was computed using the B3P86 /6-31+g(d) approximation as a function of the dihedral angles τ1 = CCOS and τ2 = COSC. The surface reveals three minima, which were further optimized using the B3LYP method with various basis sets (6-31++G(d), 6-311++G(d), tzvp and cc-pvtz). The global minimum corresponds to a syn-anti conformer (the CO double bound syn with respect the O−S single bond and the C−O single bond anti with respect to de S−C single bond). The other two minima represent enantiomeric syn-gauche forms. The Ar-matrix FTIR spectrum exhibited clear evidence of the presence of two conformers. Furthermore, the randomization process observed following broad-band UV-visible irradiation facilitated the identification of the IR absorption of each conformer. Based on the Ar-matrix FTIR experiments, the vapour phase of trifluoroacetyl triflate at room temperatures was composed of approximately 60-70% of the syn-anti conformer and 30-40% of the syn-gauche form.

Low-dimensional carbon-based (LDC) materials have attracted extensive research attentions in electrocatalysis because of their unique advantages such as structural diversity, low cost, and chemical tolerance. They have been widely used in a broad range of electrochemical reactions to relief environmental pollution and energy crisis. Typical examples include hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), carbon dioxide reduction reaction (CO₂RR), and nitrogen reduction reaction (NRR). Traditional “trial and error” strategies seriously slowed down the rational design of electrocatalysts for these important applications. Recent studies show that the combination of density functional theory (DFT) calculations and experimental research is capable of accurately predicting the structures of electrocatalysts, thus could reveal the catalytic mechanisms. Herein, current well-recognized collaboration methods of theory and practice are reviewed. The history of modern DFT, commonly used calculation methods, and basic functionals are briefly summarized. Special attention is paid to descriptors that are widely accepted as a bridge links the structure and activity, and the breakthroughs for high-volume accurate prediction of electrocatalysts. Importantly, correlating multiple descriptors are used to systematically describe the complicated interfacial electrocatalytic processes of LDC catalysts. In addition, machine learning and high-throughput simulations are crucial in assisting the discovery of new multiple descriptors and reaction mechanisms. This review will guide the further development of LDC electrocatalysts for extended applications from the aspect of DFT computations.

Computation of Discrete Fourier Transform (DFT) is a challenging task. Especially, on computational machines/embedded systems where resources are limited. The importance of Fourier Transform (FT) cannot be denied in the field of signal processing. This paper proposes a technique that can compute Discrete Fourier Transforms for a matrice or vector with the help of matrix multiplication. Moreover, this paper discusses the trivial methods used for computation of DFT along with methods based on matrix multiplication used to compute discrete Fourier Transform in addition to the shortcomings. The proposed method can help in the calculation of a Discrete Fourier Transformation matrix by truncation of values from the proposed generic method which can help in computing DFT of varying lengths of vectors. On legacy computing machines and programming environments, having support for matrix multiplication, the proposed methodology can be implemented.

The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT electronic structure package utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states

This study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan’14. Both HF and DFT methods were used with different basis sets for the calculations. The re-sults calculated by the software were compared to experimental results from the literature. Both Computational and experimental results were exhibited as tables. Also some calculated results such as HOMO-LUMO boundary orbitals and electrostatic potential map, were given as graphics and pictures.

PTB7-Th is an important donor copolymer used in construction of many organic devices and other industrial applications. In this work, we investigate the structure and energetics of PTB7-Th. We employ density functional theory (DFT) (B3LYP), dispersion corrected DFT (B3LYP-D3) and long-range corrected DFT (CAM-B3LYP, LC-BLYP, and ωB97xD) to analyze the conformational structures and their corresponding energies to determine the lowest energy state of PTB7-Th. The role of the alkane side chains is carefully investigated. Our findings indicate that, when branched ethylhexyl side chains are present, the lowest energy structure of PTB7-Th has fluorine in the same plane and the same side as the double bonded oxygen in the TT-CF part of the monomer and S-C-C-S dihedral angles along the chain backbone are cis-like having values in the range of 20-30 degrees in most cases. Without these side chains the polymer, not unexpectedly, has many near conformational degeneracies.

This paper presents an overview of tomography and different tomographic imaging modalities. The goal of this paper is to provide an understanding of various imaging modalities; in particular, how the imaging is performed, working principles, and applications. It was not intended to provide the in-depth mathematical principles of these imaging modalities, rather this paper focuses on providing the knowledge in an easy-to-grasp manner for the readers' benefit. Imaging modalities are categorized based on the physics behind image generation. First, the paper explains the general tomography principle. Then explains Ultrasound Imaging, Electrical Impedance Tomography, Computed Tomography, Magnetic Resonance Imaging (MRI), Photoacoustic Tomography (PAT), and Positron Emission Tomography (PET). In the end, the paper provides the fundamentals and review of two relatively new imagining modalities, Diffuse Optical Tomography (DOT) and functional Near-infrared Spectroscopy (fNIRS).

The landscape image is the bridge of communication between people and forests, and the cut point of the supply-side reform of forest tourism products. The research collected 140 copies in total of forest landscape image drawings from non-art-major graduate students by randomly sampling during April and May, 2018, and constructed the landscape image conceptual model of forest by utilizing the landscape image sketching technique. The results showed that (1) In regard to linguistic knowledge, the natural landscape elements for instance, herbaceous plants, terrains, creatures, water and sky, and the broad-leaf forest objectively reflected not only the real forest landscape and the local native vegetation, but the variation of forest species with little attention. (2) On the perspective of spatial view, the sideways view indicated that graduate students preferred to watch forests at a moderate distance externally and few looked at forests internally. (3) In the view of self-orientation, the objective landscape indicated that graduate students preferred to demonstrate forest landscapes, they did not realize to interact with the environment. (4) On the aspect of social meaning, the scenic view and forest structure stated that graduate students preferred rural forest landscapes, not significantly for other special interests for forest. In conclusions, (1) the forest is thought to be a feature of people's life world and of rural scenes around homes, not an objective perception of the forest. (2) The forest is regarded as an important habitat for animals and a limited resource for people's life, production and recreation needs, into which people will go only to meet such needs. (3) The natural values of forests, like the ecology and aesthetics, etc. get more attention, while the social values of forests, like the life, production and culture receives rather low attention.

To remain competitive in the current market, an enterprise must differentiate itself based on higher value propositions. For this purpose, since improving the product or service performance can reach some limits, one potential solution is to move towards new combinations of products and services. This evolution, called servitization, leads to the generation of Product-Service Systems (PSS). Servitization requires not only a clear understanding of enterprise core business but also a clear vision on the prevailing trends and challenges of PSS development from both business and technological points of view. In addition, the evolution path should be aligned with the enterprise strategy. This paper first highlights the notion of symbiotic PSS where Product Systems and Service Systems, and their stakeholders, interoperate seamlessly based on a win-win approach. Then it proposes a PSS Conceptual Framework (PSS-CF) which can be applied in the early stages of servitization to increase the understating of PSS dimensions and to facilitate the prioritization of the servitization investments. The framework dimensions were discussed in several iterations, from both academic and industrial points of view, in the frame of a European research project. Moreover, the applicability of the framework was studied in four different industrial Use-Cases.

Servitization or productization, indicating evolution from product to service economy or vice-versa, can be considered as a successful strategy to gain competitiveness based on novel combination of products and services. To decrease the risks of servitization and to support the sustainable development of its main outcome, being Product Service System (PSS), it is required not only to have a clear and common understanding of the core business and processes but also to share the same definitions on (PSS) concepts as the main outcome of servitization. For this purpose, managers could be supported by abstract models with a limited number and high ratio of known concepts in the early stages of PSS development. Through an extensive literature review on this subject, followed by a structured conceptualization approach and discussions with domain experts, this paper proposes a Conceptual Model (PSS-CM). To validate the results, PSS-CM and its elements were discussed in several iterations, from both academic and industrial points of view, in the frame of a European research project. In the frame of this project, a case study was also performed to illustrate the instantiation of PSS-CM.

Knowledge about the formation energies of compounds is essential to derive phase diagrams of multi-component phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of density functional theory (DFT) exhibits well-known systematic errors if applied to oxide compounds containing transition metal elements. In this work, we generalize, reevaluate and discuss a set of approaches proposed and widely applied in the literature to correct for errors arising from the over-binding of the O2 molecule and from correlation effects of electrons in localized transition-metal orbitals. The DFT+U method is exemplarily applied to iron oxide compounds, and a procedure is presented to obtain U values, which lead to formation energies and electronic band gaps comparable to experimental values. Using such corrected formation energies, we derive the phase diagrams for LaFeO3, Li5FeO4 and NaFeO2, which are promising materials for energy conversion and storage devices. A scheme is presented to transform the variables of the phase diagrams from the chemical potentials of elemental phases to those of precursor compounds of a solid-state reaction, which represents the experimental synthesis process more appropriately. The discussed workflow of methods can directly be applied to other transition metal oxides.

The concept of Digital Twins has been in the field for a long time, constantly challenging the specification, modeling, design, implementation, and exploitation of complex cyber-physical systems. Despite the various foundations, standards, and platforms in Systems Engineering, there are ongoing challenges with Verification and Validation methodology. This study aims to establish a generic framework that addresses the various aspects of Digital Twinning. The multifaceted nature of the problem requires raising the abstraction level in both the Real (Actual) and Virtual domains, effective dissemination of information resources, and a design inspired by verification and validation. The proposed framework combines the Quintuple Helix model with the Problem and Operational Domains of a Real (Actual) Twin, the Solution and Implementation Domains of a Virtual Twin, and the Execution Domain as the bridge that links them. Verification and Validation dimensions follow the Meta Object Facility abstraction layers (Instance, Model, Meta-model, and Meta-meta-model) mapping over five Helices. Embedding the complexity reduction mechanisms in the proposed framework builds a suite for extendible and verifiable digital twinning in simulation and real-time scenarios.

The goal of this paper is to review the relevant literature on autism questionnaires, models, analytic tools, and subgrouping, focusing on the opportunities and limitations. We examined how the size and nature of the database and the number and type of parameters measured determine the use of analytic tools and the expected type of results. To support our position about the examined aspects, we rely on various parts of the reviewed articles. We emphasize that the individual results in each article can only be interpreted in the light of the methods that brought about the conclusions. The reviewed literature suggests a heterogeneous palette in autism subtypes instead of distinct, well-characterized subgroups, or a single-dimensional continuous spectrum.

Modified structure along latent tracks and track formation process have been investigated in poly(allyl diglycol carbonate), PADC, which is well recognized as a sensitive etched track detector. This knowledge is essential to develop novel detectors with improved track registration property. The track structures of protons and heavy ions (He, C, Ne, Ar, Fe, Kr and Xe) have been examined by means of FT-IR spectrometry, covering the stopping power region between 1.2 to 12,000 eV/nm. Through a set of experiments on low-LET radiations – such as gamma ray -, multi-step damage process by electron hits was confirmed in the radiation-sensitive parts of the PADC repeat-unit. From this result, we unveiled for the first-time the layered structure in tracks, in relation with the number of secondary electrons. We also proved that etch pit was formed when at least two repeat-units were destroyed along the track radial direction. To evaluate the number of secondary electrons around tracks, a series of numerical simulations were performed with Geant4-DNA. Therefore, we are proposing new physical criterions to describe the detection thresholds. Futhermore, we propose a present issue of the definition of detection threshold for semi-relativistic C ions. And as a possible chemical criterion, formation density of hydroxyl group is suggested to express the response of PADC.

Background: Reproductive coercion and abuse (RCA) is a hidden form of violence against women. It includes behaviours intended to control or dictate a woman’s reproductive autonomy, for the purpose of either preventing or promoting pregnancy. Main text: In this commentary, we argue that there is a lack of conceptual clarity around RCA that is a barrier to developing a robust evidence base. Furthermore, we suggest that there is a poor understanding of the way that RCA intersects with other types of violence (intimate partner violence; sexual violence) and – as a result – inconsistent definition and measurement in research and practice. To address this, we propose a new way of understanding RCA that centres perpetrator intent and the presence of fear and control. Recommendations for future research are also discussed. Conclusion: We suggest that IPV and SV are the mechanisms through which RCA is perpetrated. In other words, RCA cannot exist without some other form of co-occurring violence in a relationship. This has important implications for research, policy and practice including for screening and identification of women in reproductive healthcare settings.

In this computational study, we investigate the electronic properties of zigzag graphene nano-parallelograms (GNPs), which are parallelogram-shaped graphene nanoribbons of various widths and lengths, using thermally-assisted-occupation density functional theory (TAO-DFT). Our calculations reveal a monotonic decrease in the singlet-triplet energy gap as the GNP length increases. The GNPs possess singlet ground states for all the cases examined. With the increase of GNP length, the vertical ionization potential and fundamental gap decrease monotonically, while the vertical electron affinity increases monotonically. Besides, as the GNP length increases, the symmetrized von Neumann entropy increases monotonically, denoting an increase in the degree of multi-reference character associated with ground-state GNPs. The occupation numbers and real-space representation of active orbitals indicate that there is a transition from the nonradical nature of the shorter GNPs to the increasing polyradical nature of the longer GNPs. In addition, the edge/corner localization of active orbitals is found for the wider and longer GNPs.

β-dicalcium silicate (β-Ca₂SiO₄, or β-C₂S in cement chemistry notation) is one of the most important minerals in cement. An improvement of its hydration rate would be the key point for developing environmentally friendly cements with lower energy consumption and CO₂ emissions. However, there is a lack of fundamental understanding on the water/β-C₂S surface interactions. In this work we aim to evaluate the water adsorption on three β-C₂S surfaces at the atomic scale using density functional theory (DFT) calculations. Our results indicate that thermodynamically favorable water adsorption takes place in several surface sites, with a broad range of adsorption energies (−0.78 to −1.48 eV), depending on the particular mineral surface and adsorption site. To clarify the key factor governing the adsorption, the electronic properties of water at the surface were analyzed. The partial density of states (DOS), charge analysis, and electron density difference analyses suggest a dual interaction of water with β-C₂S (100) surface: a nucleophilic interaction of the water oxygen lone pair with surface calcium atoms, and an electrophilic interaction (hydrogen bond) of one water hydrogen with surface oxygen atoms. Despite the elucidation of the adsorption mechanism, no correlation was found between the electronic structure and the adsorption energies.

Infrastructure and urban network operators, city users and industrialists are faced with complex issues to ensure the sustainability of the service, maintain, operate and develop their urban sys-tems, while integrating environmental, economic and societal impacts and being resilient to un-expected geopolitical and climatic upheavals. Urban Digital Twins (UDTs), i.e., digital twins for smart cities and territories are considered as promising tools that can enable all stakeholders to collaborate across disciplinary silos and foster digital transformation in urban and territorial pro-jects to ensure sustainability, resilience and increased inventiveness. However, a widely acknowledged challenge to address in the application of UDTs is the lack of interoperability. One significant barrier is the difficulty that stakeholders have in understanding the level of complexity hidden behind this challenge, and thus the adoption of an adequate interoperability technique. This paper proposes a conceptual framework, which is unique for understanding the various lev-els of interoperability required in deploying and using the full potentials of UDTs. We show how such a high-level modeling approach supports the symbolic manipulation of UDTs interoperabil-ity notions and requirements, and thus eases the design of appropriate solutions for large-scale in-teroperable UDTs.

This research uses the computing of conceptual distance to measure information content in Wikipedia categories. The proposed metric, generality, relates information content to conceptual distance by determining the ratio of information a concept provides to others compared to the information it receives. The DIS-C algorithm calculates generality values for each concept, considering each relationship's conceptual distance and distance weight. The findings of this study were compared to current methods in the field and found to be comparable to results obtained using the WordNet corpus. This method offers a new approach to measuring information content applied to any relationship or topology in conceptualization.

This conceptual review aimed to investigate whether "functional training" (FT) programs are different from traditional strength, power, flexibility, and endurance training programs. A search for the twenty most recent papers published involving FT was performed in the PubMed/Medline database. Definition, concepts, benefits, and the exercises employed in FT programs were analyzed. The main results were: 1) there is no agreement about a universal definition for FT; 2) FT programs aim at developing the same benefits already induced by traditional strength, power, flexibility, and endurance training programs; 3) exercises employed are also the same. The inability to define FT makes differentiation difficult. Physical training programs can be easily described and classified as strength, power, flexibility, endurance, and the specific exercises employed (e.g., traditional resistance training, ballistic exercises, plyometrics and Olympic-style weightlifting, continuous and high-intensity interval training). This proper description and classification may improve communication in sports science and improve interdisciplinary integration. Aiming to avoid confusion and misconceptions, and based on the current evidence, we recommend that the terms FT, high-intensity FT, and functional fitness training no longer describe any physical training program.

We propose a conceptual model for the closeness parameter $\epsilon$, which characterizes exotic compact objects (ECOs). To estimate $\epsilon$, a thin spherical dust shell is considered, which gravitationally contracts from a specific position $r(t_{0})$ to near its gravitational radius $r(t_{2})=r_{s} + \epsilon$, in a finite time $t_{2}$, measured in the frame of a fiducial observer (FIDO). For an external observer, the shell’s kinematics is characterized by two clearly distinguishable phases: one of rapid contraction, where the shell is far away from the gravitational radius, $r(t_{0})\gg r_{s}$, and a second phase quasi-stationary, $r(t)\sim r_{s}$, where all of the shell’s mass is concentrated around the associated horizon, such that for a FIDO, a black hole (BH)is undistinguishable from a shell configured as a black shell (BS). \\ In the semi-classical approximation $E\ll \kappa_{0}l_{p}^{2}$ and tends to zero when the observation time of collapse $t_{2}$, measured by FIDO, tends to infinity; $\kappa_{0}$ and $l_{p}$ are surface gravity and Planck length, respectively. The quantum effects are significant when $\epsilon\ll r(t_{2})$ and $\epsilon$ tends to $\kappa_{0}l_{p}^{2}$. \\ Without knowing details on quantum gravity, parameter $\epsilon$ is calculated, which, in general, allows distinguishing the ECOs from BHs. Specifically, a BS (ECO) is undistinguishable from a BH.

The emerging of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) outbreak is associated with high morbidity and mortality rates globally. One of the most prominent characteristics of coronavirus disease-19 (COVID-19) is lymphopenia which is in contrast to other viral infections. This controversy might be explained by the evaluation of impaired innate and adaptive immune responses during the SARS-CoV-2 infection. During the innate immune response, poly-ADP-ribose polymerase (PARP) hyperactivated due to virus entry and extensive DNA damage sequentially leading to NAD+ depletion, ATP depletion and finally cell death. In contrast to the immune response against viral infections, cytotoxic T lymphocytes decline sharply in SARS-CoV-2 infection which might be due to infiltration and trapping in the lower respiratory tract. In addition, there are more factors proposed to involve in lymphopenia in COVID-19 infection like the role of CD38 which functions as NADase and intensifies NAD depletion which in turn affects NAD+ dependent Sirtuin proteins, as the regulators of cell death and viability. Lung tissue sequestration following cytokine storm supposed to be another reason for lymphopenia in COVID-19 patients. Protein 7a as one of the virus-encoded proteins induces apoptosis in various organ-derived cell lines. These mechanisms proposed to induce lymphopenia, although there are still more studies needed to clarify the underlying mechanisms for lymphopenia in COVID-19 patients.

Voids in face-centered cubic (fcc) metals are commonly assumed to form by the aggregation of vacancies; however, the mechanisms of vacancy clustering and diffusion are not fully understood. In this study, we use computational modeling to provide a detailed insight into the structures and formation energies of primary vacancy clusters, mechanisms and barriers for their migration in bulk copper, and how these properties are affected at simple grain boundaries. The calculations were carried out using Embedded Atom Method (EAM) potentials and Density Functional Theory (DFT) and employed the Site-Occupation Disorder code (SOD), the Activation Relaxation Technique nouveau (ARTn) and the Knowledge Led Master Code (KLMC). We investigate stable structures and migration paths and barriers for clusters of up to six vacancies. Migration of vacancy clusters occurs via hops of individual constituent vacancies with di-vacancies having a significantly smaller migration barrier than mono-vacancies and other clusters. This barrier is further reduced when di-vacancies interact with grain boundaries. This interaction leads to the formation of self-interstitial atoms and introduces significant changes into the boundary structure. Tetra-, penta-, and hexa-vacancy clusters exhibit increasingly complex migration paths and higher barriers than smaller clusters. Finally, the direct comparison with the DFT results shows that EAM can accurately describe the vacancy-induced relaxation effects in the Cu bulk and in grain boundaries. Significant discrepancies between the two methods were found in structures with a higher number of low-coordinated atoms, such as penta-vacancies and di-vacancy absortion by grain boundary. These results will be useful for modeling the mechanisms of diffusion of complex defect structures and provide further insights into the structural evolution of metal films under thermal and mechanical stress.

Azapeptides have gained much attention due to their ability to enhance the stability and bioavailability of peptide drugs. Their structural preferences, essential to understanding their function and potential applica-tion in the peptide drug design, remain largely unknown. In this work, we systematically investigated the conformational preferences of three azaamino acid residues in tripeptide models, Ac-azaXaa-Pro-NHMe [Xaa= Asn (4), Asp (5), Ala (6)], using the popular DFT functionals, B3LYP and B3LYP-D3. A solvation model density (SMD) was used to mimic the solvation effect on the conformational behaviors of azapep-tides in water. During the calculation, we considered the impact of the amide bond in the azapeptide mod-els on the conformational preferences of models 4-6. We analyzed the effect of the hydrogen bond be-tween the side-chain main chain and main-chain main-chain on the conformational behaviors of azapep-tides 4-6. We found that the predicted lowest energy conformation for the three models differs depending on the calculation methods. In the gas phase, B3LYP functional indicates that the conformers tttANP-1 and tttADP-1 of azapeptides 4 and 5 correspond to the type I of -turn, the lowest energy conformation with all-trans amide bonds, respectively. Considering the dispersion correction, B3LYP-D3 functional predicts the conformers tctANP-2 and tctADP-3 of azapeptide 4 and 5, which contain the cis amide bond preceding the Pro residue, as the lowest energy conformation in the gas phase. The results imply that azaAsx and Pro residues may involve cis-trans isomerization in the gas phase. In water, the predict-ed lowest energy conformer of azapeptides 4 and 5 differs from the gas phase results and depends on the calculational method. For azapeptide 6, regardless of calculation methods and phases, tttAAP-1 (-I turn) is predicted as the lowest energy conformer. The results imply that the effect of the side chain that can form hydrogen bonds on the conformational preferences of azapeptides 4 and 5 may not be negligible. We compared the theoretical results of azaXaa-Pro models with those of Pro-azaXaa models, showing that in-corporating azaamino acid residue in peptides at different positions can significantly impact the folding patterns and stability of azapeptides.

Electronic structure calculations have been carried out to examine the effect of protonation and water molecules on the heme group of peroxidases in different redox (ferric, ferrous, compounds I and II) and spin states. Shared geometries, spectroscopic properties at Soret region, and thermodynamics of peroxidases are discussed. B3LYP and M06-2X density functionals with different basis sets were employed on a common molecular model of the active site (Fe-centred porphine and proximal imidazole). Computed Gibbs free energies indicate that the corresponding aquo complexes are not thermodynamically stable, supporting the five-coordinate Fe(III) centre in native ferric peroxidases, with a water molecule located at a non-bonding distance. Protonation of the ferryl oxygen of compound II is discussed in terms of thermodynamics, Fe–O bond distances, and redox properties. It is demonstrated that this protonation is necessary to account for the experimental data and computed Gibbs free energies that reveal pKa values of compound II about 8.5 – 9.0. Computation suggests that the origin of the general oxidative properties of peroxidase species, as well as their reactivity towards water and protons and Soret spectral properties, mostly resides on the iron porphyrin and its proximal ligand histidine.

Nowadays, all the stakeholders, policy makers, regulators, aircraft designers, producers, operators, etc.) are intensively working on development of the aircraft with full electric and hybrid propulsion systems. However, the technical, technological constrains (like limit on accumulator energy density) require introducing a new approach to conceptual design of such aircraft. The new methods is based on energy and mass balance evaluation. This paper analyses the identified constrains; integrates the energy and mass balance equations into the preliminary definition and calculations of the aircraft performance. By this way, the technological constrains might be transferred into the limitation on the aircraft energy and mass breakdown, that initiates a new approach to aircraft conceptual design uses the knowledge based multidisciplinary optimization. The paper describes the developed methodology for conceptual design of aircraft. It show results of implementing this new development philosophy to conceptual design of a four-seat small electric/hybrid aircraft and a special hybrid cargo UAV. The discussion of the results including got by using the emerging and enabling new technologies and new methods and solutions (including for example distributed propulsion system, unconventional forms, morphing, biomimics, etc.), demonstrates the possible implementation of the new development philosophy, new approach to aircraft conceptual design.

The study reports the effect of some metal carbides (niobium carbide, vanadium carbide, titanium carbide, and manganese sulfide) on hydrogen embrittlement in the pipeline industry using plane wave’s density functional theory (DFT). Our results predicted that the interaction of hydrogen molecules with these metals carbide occurs in the long range with binding energy varying in the energy window [0.70eV to 0.043eV]. Also, our study shows the desorption of H2 molecules from these metal carbides in the chemisorptions. Since, hydrogen embrittlement, occurs in the atomic state of hydrogen, therefore our finding in the atomic interaction of hydrogen with NbC, VC, TiC, and MnS showed that the strength of the trapping of the hydrogen atom could be classified as: TiC+H>VC+H>NbC+H> MnS+H. In addition, our study reveals that the carbon site is the most favorable hydrogen trapping site than the metal one. Furthermore, our results demonstrate that increasing the layer can also be an efficient way to enhance the trapping capacity.

There are two purposes for this article. The first purpose is to perform a reiew of previous research on global supply chain management (GSCM) principles that can adapt and survive adversity, such as the COVID-19 pandemic. The second purpose is to put forth a conceptual framework for the GSCM that is sustainable in the event of future turbulence similar to that experienced during the COVID-19 pandemic. With regard to the issues raised, the article posits the following questions. Is there, perhaps, a sustainable post-COVID-19 pandemic GSCM? Can the COVID-19 pandemic-related international logistics system (GSC) turbulences be predicted with certainty using these sustainable post-COVID-19 pandemic GSCM concepts? Putting it all together, the paper concludes that, while debatable, sustainable GSCM is feasible and can be accomplished utilizing JIT, supply chain mitigation, and supply chain visibility, as demonstrated by the manufacturing firms referenced in the article.

Biological systematics, exploring the structure of taxonomic diversity (TD), needs a proper conceptualization that would (a) make it complying with certain universal criteria of scientificity and (b) take into account specificity of its studied object. This article outlines a possible conceptual framework for this natural science discipline based on the ideas of contemporary conceptualism. One of the most fundamental of them includes a concept of cognitive situation shaped by three interrelated basic components—ontic, epistemic, and subjective. Its core position is taken by a taxonomic theory (TT) being a conceptual construct resulted from a “summative” effect of all three components and designed for studying TD. The general TT is shown to be composed by a hierarchically arranged array of partial TTs of various levels of generality, and this construct serves as a conceptual justification of taxonomic pluralism. Several kinds of partial TTs are suggested to recognise, viz., ontology- and epistemology-oriented, aspect- and object-based, etc. The aspect-based TTs are of special importance as the conceptual foundations of particular research programs in systematics. The object-based partial TTs are shown to be implemented by concepts of species and homology. A large-scale relation between taxonomic theory and nomenclature is briefly considered.

The construction industry is one of the most fatal industries, so it is important to pay more attention to safety solutions. Even though work-related accidents are known as major waste in construction projects, little attention has been paid so far to incorporating safety into the lean construction framework. In this research, lean construction theory is reviewed through the lens of safety. That being so, the identified challenges in previous research on improving safety in construction projects are categorized and those related to the concept of lean project delivery are introduced. Then, the principles of the lean construction framework are explained and the relevant changes for incorporating safety into the framework are introduced and discussed. It is expected that this hybrid model would further enrich the lean construction framework. The careful attention of project executives to this model may improve the safety situation in construction projects.

The proportion of adults aged over 60 years in the world is expected to reach 20% by the year 2050. Ageing is associated with several physiological changes that increase the risk of malnutrition among this population. Malnutrition is characterized by deficiencies or insufficiencies of macro- and micronutrients. Malnutrition has detrimental effects on the health, wellbeing and quality of life of older adults. Nuts are rich in energy, unsaturated fats, protein, as well as other nutrients that provide a range of health benefits. While the effects of nuts on overnutrition have been studied extensively, very few studies have been specifically designed to understand the role of nuts in mitigating undernutrition in the elderly. Therefore, this review explores the potential role of nuts in improving the nutritional status of older adults who are at risk of undernutrition. Several properties of whole nuts, some of which appear important for addressing overnutrition, (e.g. hardness, lower-than-expected nutrient availability, satiety-enhancing effects) may limit their effectiveness as a food to combat undernutrition. However, we propose that modifications such as transforming the physical form of nuts, addressing the timing of nut ingestion, and introducing variety may overcome these barriers. This review also discusses the feasibility of using nuts to prevent and reverse undernutrition among older adults. We conclude with a recommendation to conduct clinical studies in the future to test this conceptual framework.

The main aim of this paper is to explore the issue of big data and to propose a conceptual framework for big data, based on the temporal dimension. The Temporal Big Data Maturity Model (TBDMM) is a means for assessing organization’s readiness to fully profit from big data analysis. It allows the measurement of the current state of the organization’s big data assets and analytical tools, and to plan their future development. The framework explicitly incorporates a time dimension, providing a complete means for assessing also the readiness to process temporal data and/or knowledge that can be found in modern sources, such as big data ones. Temporality in the proposed framework extends and enhances the already existing maturity models for big data. This research paper is based on a critical analysis of literature, as well as creative thinking, and on the case-study approach involving multiple cases. The literature-based research has shown that the existing maturity models for big data do not treat the temporal dimension as the basic one. At the same time, dynamic analytics is crucial for a sustainable competitive advantage. This conceptual framework was well received among practitioners, to whom it has been presented during interviews. The participants in the consultations often expressed their need of temporal big data analytics, and hence the temporal approach of the maturity model was widely welcomed.

Bus services play a significant role as the main public transportation, especially in urban areas throughout the years. Since bus services compete greatly with other types of public transportation, such as e-hailing service and private vehicles, they have recently attracted scholars to conduct many relevant studies. However, most past research studies in the Asian region were not focused on engineering, social science, and Internet of Things (IOT). This present study concentrated on the service quality of bus services in Asia by using systematic literature review of articles. This study conducted a review based on previous studies, specifically on the service quality of performance. Several previous studies were selected by using the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRIMSA) approach. SCOPUS and Science Direct were chosen as the main journal database. By using this method, 41 articles were selected for further analysis. This study was merely focused on three primary themes, such as study approach, stakeholder, and service quality attributes. Advanced analysis on these primary themes was used to formulate another 18 sub-themes. All themes and sub-themes which reflected the significant impacts of service quality towards bus services were discussed in detail. This study had addressed several qualities of bus services of bus performance towards improvement of urban transportation polices. Lastly, several recommendations that could provide necessary knowledge and information for future research were presented.

Offsite construction is increasingly being presented as a way to increase housing delivery and reduce the housing crisis. Housing Associations play a pivotal role in the delivery of affordable homes and therefore offsite construction could be beneficial in alleviating the crisis. For offsite construction uptake to increase, the conceptual and pragmatic advantages and challenges surrounding offsite housing in relation to evolving social domestic needs to be explored and understood. The purpose of this paper is to discuss the viability of offsite construction as not only a full-service solution to social housing provision, but an integral strategic partner for meeting the range of specialised fabrication needs for these new properties. A literature review is carried out to explore the conceptual and pragmatic advantages and challenges encountered by HAs adopting offsite construction methods. The paper also investigates which the housing tenures are most suited to offsite construction technology. The paper highlighted that whilst individual case studies and example homes offer one mode of justification for Housing Associations to move forward, it is the cumulative effect of cost savings, sustainability, specialised skill sets, labour reduction, structural innovation, and rate of construction that should be weighed and incorporated into this consideration-making process.

An increasing number of aircraft is equipped with wing tip devices, which either are installed by the aircraft manufacturer at the production line or are retrofitted after the delivery of the aircraft to its operator. Installation of wing tip devices has not been a popular choice for regional turboprop aircraft and the novelty of the current study is to investigate the feasibility of retrofitting the British Aerospace (BAe) Jetstream 31 with an appropriate wing tip device (or winglet) to increase its cruise range performance, taking also into account the aerodynamic and structural impact of the implementation. To the best of the knowledge of the authors, no previous study exists which has attempted to assess the winglet retrofit of an existing aircraft type of similar size and operating profile. The optimal winglet design achieved a 2.38% increase of the maximum range by reducing the total drag by 1.19% at a mass penalty of 3.25%, as compared with the baseline aircraft configuration. Other designs were found to be more effective in reducing the total drag, but the structural reinforcement required for their implementation outweighed the achieved performance improvements. Since successful winglet retrofit programs for typical short to medium range narrow body aircraft report even more than 3% of block fuel improvements, undertaking the project of installing an optimal winglet design to the BAe Jetstream 31, should also consider a Direct Operating Cost (DOC) assessment on top of the aerodynamic and structural aspects of the retrofit.

The fixation and activation of the dinitrogen molecule, N2 by hexametallic clusters of the general formula {[(μ2-L)M)]6(μ-η1:η3-Ν2)}0/+6 (L = CH2-, NH2-, PH2-, OH-, SH-, BH2- and NH2-, M = Ru(II) or Os(II)) were scrutinized by means of density functional theory calculations. In these systems, the dinitrogen molecule, acts as a ligand that bridges the two opposite facing triangular metallic rings, cyclo-M3 of the {[(μ2-L)M)]6(μ-η1:η3-Ν2)}0/+6 clusters The hexametallic clusters, that mimick the six Fe cluster of nitrogenase, were found to strongly activate N2, converting it into a hydrazido-like group, N24-. This is substantiated by the calculated N-N bond lengths, Re(N-N) and the stretching frequencies of the N-N bond of dinitrogen, vs(N-N) found in the ranges 1.299 – 1.487 Å and 780 – 1270 cm-1 respectively. Based on the Re(N-N) and vs(N-N) values, the dinitrogen activation depends upon the nature of the hexametallic cluster. Accordingly, the Os(II) clusters were found to activate more strongly the dinitrogen molecule as compared to their Ru(II) counterparts. The nature of the ligand L also affects the extent of the N2 activation by the hexametallic clusters, which follows the order BH2- < NH2- < OH- < CH2- < NH2- < PH2-, SH- for M = Ru(II) and the order BH2- < NH2- < OH- < NH2- < CH2- < PH2- < SH- for M = Os(II). Thus, the strongest N2 activation is observed for the {[(μ2-SH)Os)]6(μ-η1:η3-Ν2)}+6 cluster and the weakest for the {[(μ2-BH)Ru)]6(μ-η1:η3-Ν2)}0 cluster. The calculated Nitrogen-15 NMR isotropic chemical shielding tensors, σiso(15N) exhibit shielding (upfield) upon N2 fixation to the metal centers of the hexametallic clusters, as a results of electron density transfer towards its constituent N nuclei. A multitude of electronic charge distribution partitioning schemes were applied to assist in delineating the bonding properties of the {[(μ2-L)M)]6(μ-η1:η3-Ν2)}0/+6 clusters. Accordingly, it is found that there is a donation/backdonation interaction between the bridging N2 ligand and the two opposing cyclo-M3 rings located on either side. The dinitrogen ligand forms six bonds of mixed covalent/electrostatic nature with the six metal centers of the {[(μ2-L)M)]6)}0/+6 clusters.

The conformational dependence of the matrix element for spin-orbit coupling and of the electronic coupling for charge separation are determined for an electron donor-acceptor system containing a pyrene acceptor and a dimethylaniline donor. Different kinetic and energetic aspects that play a role in the spin-orbit charge transfer intersystem crossing (SOCT-ISC) mechanism are discussed. This includes parameters related to initial charge separation and the charge recombination pathways using the (Semi-Classical) Marcus Theory for electron transfer. The spin-orbit coupling, which plays a significant role in charge recombination to the triplet state can be probed by (TD-)DFT, using the latter as a tool to understand and predict the SOCT-ISC mechanism. The matrix elements for spin-orbit coupling for acetone and 4-thio-thymine are used for benchmarking. (Time Dependent-) Density Functional Theory (DFT and TD-DFT) calculations are applied using the quantum chemical program Amsterdam Density Functional (ADF).

The paper is concerned with the concept of elementary observations (EO). EOs are experimental answers to the question whether a matter-instrument interaction had taken place at the micro-scale of quantum phenomena. Focusing on the specific case of photon detection, we show that during their lifetimes EOs proceed through the four phases of initiation, detection, erasure and reset. Once generated, the observational value of EOs can be measured in units of the Planck quantum of physical action h=4.136×10^(-15) eVs. Once terminated, each unit of entropy of size k_B=8.617×10^(-5) eV⁄K, which had been created in the instrument during the observational phase, needs to be removed from the instrument to ready it for a new round of photon detection. This withdrawal of entropy takes place at an energetic cost of at least two units of the Landauer minimum energy bound of E_La=ln⁡〖(2) k_B T_D 〗 for each unit of entropy of size k_B.

To gain insight into the real-life care of patients in the healthcare system, data from hospital information systems and insurance systems are required. Consequently, linking clinical data with claims data is necessary. To ensure their syntactic and semantic interoperability, the Observational Medical Outcomes Partnership (OMOP) Common Data Model (CDM) was chosen. However, there is no detailed guide that would allow researchers to follow a consistent process for data harmonization. Thus, the aim of this paper is to conceptualize a generic data harmonization process for OMOP CDM. For this purpose, we conducted a literature review focusing on publications that address the harmonization of clinical or claims data in OMOP CDM. Subsequently, the process steps used and their chronological order were extracted for each included publication. The results were then compared to derive a generic sequence of the process steps. From 23 publications included, a generic data harmonization process for OMOP CDM was conceptualized, consisting of nine process steps: dataset specification, data profiling, vocabulary identification, coverage analysis of vocabularies, semantic mapping, structural mapping, extract-transform-load-process, qualitative and quantitative data quality analysis. This process can be used as a step-by-step guide to assist other researchers in harmonizing source data in OMOP CDM.

Conceptual distance refers to the degree of proximity between two concepts within a conceptualization. It is closely linked with semantic similarity and relationship, but its computation relies entirely on the context of the given concepts. The DIS-C algorithm, which requires using search algorithms such as Breadth First Search, represents an advance in computing the semantic similarity/relation regardless of the type of knowledge structure and semantic relationships. The shortest path algorithm facilitates the determination of the semantic closeness between two indirectly connected concepts in an ontology by propagating local distances. This process is implemented for each concept pair to establish the most effective and efficient paths to connect these concepts. The algorithm identifies the shortest path between the concepts, allowing for the inference of the most relevant relationships between them. This approach contributes to developing a comprehensive understanding of the ontology and enhances the accuracy and precision of the semantic representation of the concepts. However, one of the critical issues is associated with the computational complexity due to the nature of the algorithm, which is errorn3. This paper studies alternatives to accelerate the DIS-C based on approximation and optimized algorithms, focusing on Dijkstra, pruned Dijkstra, and Sketched-based algorithms to compute conceptual distance. Based on the experiments, we discovered that the bottleneck can be avoided using the proposed 2-hop coverages, bringing DIS-C almost linearity.

This article offers a theoretical framework to contextualise the concept of "Safety Culture" in the field of public safety and Disaster Risk Reduction (DRR), with the aim of supporting its understanding and measurement in our communities and finally attaining more disaster resilient societies. The work discusses the role of cultural dimensions in risk management and DRR and highlights the relevance of building knowledge and practices based on the consideration of culture and cultural variability in all phases of the risk management process. After an overview of the Safety Culture concept, including its origins, developments and applications, the text explores the transferability of this concept to the context of public safety. Then, based on the existing Safety Culture models, metrics and indicators from other sectors, the paper proposes an original definition of Safety Culture for the DRR context, shaped on a series of elements and dimensions specifically outlined for this context. Finally, the expected benefits of the application of Safety Culture concepts and techniques for further advances in DRR is discussed.

Digital technologies are becoming increasingly relevant in the processes of documenting, surveying, enhancing and preserving Cultural Heritage, also through applications that are increasingly optimized and oriented towards new data management and accessibility processes. This great potential can find significant levels of application in the tourism sector, seeking new strategies to access, discover, understand cultural assets. In this direction, many digital applications have already found interesting outcomes in the tourism sector, but there is large room for improvement in the applications for “minor”, small or neglected cultural sites, not included in conventional tourism routes, which play a key-role in social inclusion and territorial cohesion, and for the development of social, economic and environmental sustainability. The paper presents a conceptual framework or possible outline to foster the use of digital technologies through a set of integrated bottom-up and top-down actions, to facilitate connections of minor sites into larger networks, contributing to search for new forms of active fruition and social participation.

In Model-Driven Development (MDD), the models, their generation, and imposing changes on them (model transformation) are used for the development of software. Models provide a framework to start from the imagination and abstraction to create and accomplish the final system. Models create a slow and steady transition from whatness to howness, i.e. from the natural path of the generation of software. For supporting this path, the Logic and Functionality of software must be changeable during its evolution. Here we provide a brief introduction to the concept of Model Driven Development.

Shells, probably like no other product of nature, have played an important role in the history of mankind. The pre-Hispanic civilizations of Ibero-America also used certain type of shells profusely in their religious ceremonies, in particular, in Ecuador there were two species of main importance, the Spondylus princeps and the Spondylus calcifer broadly employed to manufacture ornaments that possess a strong symbolic, religious and social meaning and that were almost exclusively used by ruling classes. Among these ornaments, the faces carved on the Spondylus shells are little known. In the present study, we chose a total of fifteen (15) pieces from the Pastor Restrepo Lince´s archaeomalacology collection to understand the possible uses of these objects, through the interpretation of the gestures represented on the faces, their dimensions, and their geographical distribution in pre-Hispanic Ecuador. To achieve the proposed objective, we approach the present investigation from the perspective of the formal analysis of concepts, which is a mathematical theory of representation of knowledge, finding that these faces carved in Spondylus, were used daily or in special ceremonial occasions and that its use was common in all the regional cultures of ancient Ecuador, from the oldest such as Valdivia, and for more than 2000 years, indicating a long tradition of the use of Spondylus as an object of great symbolic and economic value until the arrival of the Spanish

Controlling and managing risk is always a critical point for the managers, investors and even consultants. Having clear and better percepts about future can reduce the risk of fail. In addition it is important for a risk analyzer to consider the stakeholders views and senses about the risk. This research aimed at framing a comprehensive risk management model which builds up on stakeholder requirements and forecasting techniques. This conceptual model attempts to use the stakeholder’s points of view to write prefer and probable scenarios to neglect critical risks and increase the chance of success in long-term plannings. Using futures studies methods prepare decision makers for the possible upcoming events and donate them a powerful tool to handle the uncertainties cover the future.

To cope with a projected global population increase from 7.2 bn to 9.6 bn by 2050, many more cities must be built. Although there are great benefits to modern urban living, there also great costs, such as the seemingly unstoppable rise in Type 2 diabetes, obesity, coronary issues and various cancers. The new towns should be designed to contain or constrain the epidemic of those ‘Western Lifestyle Diseases’ that currently plagues today’s cities. But how might this be achieved? It is suggested here that a greater understanding of human evolution combined with the potency of the ‘Palaeolithic genome’ holds the key to our future urban wellbeing. Consequently, a new paradigm is suggested that underpins positive forward thinking on townplanning and city lifestyles to create healthier urban environments. This builds directly on the ‘Evolutionary Determinants of Health’ programme initiated at University College London (UCL). A four-stage model is proposed that integrates and develops both evolutionary-concordant personal and institutional health behaviours with appropriately reconfigured town-planning and building regulations. When integrated, these strands could deliver a healthier urban culture within greened, active townscapes by proactively constraining or eliminating some of the key underlying causes of the so-called ‘Western Lifestyle Diseases’.

Three new cembranoids (1–3) and a new casbanoid (4), along with three known analogues (5–7), have been isolated from the soft coral Sinularia nanolobata collected off Ximao Island. The structures including the absolute configurations of new compounds were established by extensive spectro-scopic data analysis, time-dependent density functional theory/electronic circular dichroism (TDDFT-ECD) calculations and the comparison with spectroscopic data of known compounds. In in vitro bioassay, compounds 1 and 5 exhibited moderate cytotoxic activities against human erythroleukemia (HEL) cells line with IC50 values of 37.1 and 42.4 uM, respectively.

The structural, elastic, anisotropic elastic, electronic, vibrational and properties of the Perovskite type Hydrides RbXH3 (X = Be, Ca, Mg) were performed via Vienna Ab – initio Simulation Pac-kage (VASP) based on Density Functional Theory (DFT). Our results have exhibited a well-agreement with previous calculations and experiments for each compound. In order to de-termine physical properties of RbXH3 has been used the Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional at this study. Present compounds were found to be mechanically stable as well as their gravimetric hydrogen storage capacities has been investigated. The Perovskite type Hydrides RbBeH3 and RbMgH3 has an indirect bandgap of 0.274 eV and 2.209 eV while RbCaH3 has a direct bandgap of 3.274 eV respectively and therefo-re these compounds has shown a semiconductor behaviour at equilibrium. Besides directional dependence of anisotropic properties was visualized by representing them with maximum - mi-nimum points..

A methodology for selecting rational parameters of atmospheric aircrafts at the initial stages of design using an optimization algorithm of differential evolution and numerical mathematical modeling of aerodynamics problems is proposed. The technique involves the implementation of weight and aerodynamic balance in the main flight modes, has the ability to consider atmospheric aircrafts with one or two lifting surfaces, apply parallel calculations and automatically generate a three-dimensional geometric model of aircraft appearance based on the optimization results. A method for accelerating the process of optimizing the parameters of an aircraft in terms of take-off weight by more than three times by introducing a objective function into a set of design variables is proposed and demonstrated. The results of assessing the reliability of the used mathematical models of aerodynamics and the correctness of the calculation the objective function, taking into account various constraints, are presented. A comprehensive test of the performance and efficiency of the methodology is considered by solving demonstration problems to optimize more than ten main design parameters the appearance of two existing heavy-class unmanned aerial vehicles with known characteristics from open sources.

Many cities are increasingly adopting blue-green infrastructure (BGI) to bolster resilience against environmental challenges. Beyond its well-acknowledged environmental benefits, the role of BGI in enhancing social resilience is becoming an equally important area of focus. However, the integration of BGI to foster social resilience presents complexities, stemming from the evolving and occasionally ambiguous definition of social resilience. Considering the broad application of BGI across various disciplines makes the evaluation of social resilience within a BGI framework complex. Consequently, a structured approach to develop a clear framework tailored to understanding and measuring social resilience in a BGI setting is needed. This study consolidates various existing frameworks of social resilience, especially utilizing the detailed 5S framework proposed by Saja et al. [1]. It integrates findings from an extensive review of literature on social resilience to develop a novel conceptual framework, the BGI Social Resilience Framework. This new framework specifically aims to capture the distinct social aspects and advantages associated with BGI. The BGI Social Resilience Framework is organized into a three-tier model focusing on four critical aspects of social resilience—social values, social capital, social structure, and social equity—and explores how these aspects are interconnected. Characteristics and indicators are customized to accomodate the BGI context in a way that integrates the physical and human dimensions within a comprehensive approach to measurement that uses a combination of qualitative and quantitative methods. Specifically, this research formulates a theoretical framework for BGI with the aim of investigating BGI strategies and viewpoints that bolster social resilience. The BGI Social Resilience Framework takes into account the varied demographics and the physical characteristics of urban areas to explore ways to create BGI spaces that are more inclusive and contribute to the enhancement of social resilience.

This study presents a modest attempt to interpret, formulate, and manipulate emotion of robots within the precepts of quantum mechanics. Our proposed framework encodes the emotion information as a superposition state whilst unitary operators are used to manipulate the transition of the emotion states which are recovered via appropriate quantum measurement operations. The framework described provides essential steps towards exploiting the potency of quantum mechanics in a quantum affective computing paradigm. Further, the emotions of multi-robots in a specified communication scenario are fused using quantum entanglement thereby reducing the number of qubits required to capture the emotion states of all the robots in the environment, and fewer quantum gates are needed to transform the emotion of all or part of the robots from one state to another. In addition to the mathematical rigours expected of the proposed framework, we present a few simulation-based demonstrations to illustrate its feasibility and effectiveness. This exposition is an important step in the transition of formulations of emotional intelligence to the quantum era.

This short note proposes a national Geographic Information System (GIS) - based health infrastructure to deal with epidemics and pandemics. Currently, there is no pan-India health infrastructure available that can compile, update, and report the spread of epidemic diseases. It not only curtails the opportunity of finding the real-time data on the spatial distribution of a disease but prevents one to inquire into the causes of the disease through epidemiological analysis. The proposed infrastructure in this study is a pan-India one and can broadly be divided into two parts, hotspot mapping and accessibility to services. In the first part, hospitals are proposed to act as nodes of data collection, sending data to a national GIS portal. This portal shall have the capabilities of plotting the data using map rendering services such as Google and Bing Maps. This way, hotspots can be visualized in no time, benefitting the government and common citizenry alike. The second part deals with the accessibility of citizenry to a wide range of services, i.e., healthcare services, grocery outlets, emergency services, baby food, and many other essential services of the day to day life. In order to implement this, we propose that the government need to enforce a mandatory submission of locational coordinates of all Goods and Services Tax (GST) enrolled service providers. Once the coordinates are submitted, the government can effectively control the opening and closing of services and inform the citizenry at the same time. The proposed infrastructure is going to help deal with the extraordinary situations during epidemic and pandemics similar to what the world is currently facing in the form of Corona Virus Disease 2019 (COVID-19). Furthermore, the infrastructure can be scaled up or down as per the spread of a disease. The health-GIS platform proposed in this concept paper, shall help India in controlling and managing the epidemic more efficiently.

The main advantage of using the ferroelectric material as a component of complex heterostructure is the ability to tune various properties of the whole system by means of external electric field. In particular, the electric field may change the polarization direction within the ferroelectric material and consequently affect the structural properties, which in turn affects the electronic and magnetic properties of the neighboring material. Besides, the ferroelectrics proceed the electrostriction phenomenon, which is promising to be used to affect the magnetic states of interface state in the heterostructure with a magnetic component. The interfacial phenomena are of a great interest since they provide an extended functionality useful for electronic devices of a new generation. Following an idea of utilizing a ferroelectric in heterostructures component in the present work we consider 2DEG, Rashba effect, the effect of magnetoelectric coupling and magnetostriction in order to emphasize the advantages of such heterostructures as components of devices. For this purpose model systems of LaMnO3/BaTiO3, La2CuO4/BaTiO3, Bi/BaTiO3 and Bi/PbTiO3, Fe/BaTiO3 heterostructures are investigated by density functional theory calculations.

This paper presents an unsupervised feature selection method for multi-dimensional histogram-valued data. We define a multi-role measure, called the compactness, based on the concept size of given objects and/or clusters described by a fixed number of equal probability bin-rectangles. In each step of clustering, we agglomerate objects and/or clusters so as to minimize the compactness for the generated cluster. This means that the compactness plays the role of a similarity measure between objects and/or clusters to be merged. To minimize the compactness is equivalent to maximize the dis-similarity of the generated cluster, i.e., concept, against the whole concept in each step. In this sense, the compactness plays the role of cluster quality. We also show that the average compactness of each feature with respect to objects and/or clusters in several clustering steps is useful as feature effectiveness criterion. Features having small average compactness are mutually covariate, and are able to detect geometrically thin structure embedded in the given multi-dimensional histogram-valued data. We obtain thorough understandings of the given data by the visualization using dendrograms and scatter diagrams with respect to the selected informative features. We illustrate the effectiveness of the proposed method by using an artificial data set and real histogram-valued data sets.

Blockchain decentralized applications (ÐApps) are applications which run on Blockchains nodes. Thus, in order to interact directly with this sort of applications, users need to have a blockchain address, wallet and knowledge about how to make transactions in order to interact with ÐApps. Therefore, the knowledge required to use a ÐApp can easily make users to desist when trying to interact with them. In order to tackle this issue, we propose a software architecture that will be located in the middle of the user and the ÐApp, thus making users initially unaware that they are interacting with a ÐApp. This is achieved by analyzing the relationship between ÐApps and Apps by using UML modelling. Next, based in the previous analysis, we created a middleware for users to interact with a ÐApp in the same manner the do with a traditional web app, i.e. by using usernames, passwords and UI elements instead of addresses, private keys or transactions. Finally, in order to put the developed middleware into practice, we developed a ÐApp that makes use of it. This ÐApp registers the time control of workers from companies by using Blockchain to store the data in a secure and non-modifiable manner.

A plenty of theories on the origin of genetic codes have been proposed so far, yet all ignored the energetic driving force, its relation to the biochemical system, and most importantly, the missing “matchmaker” between proteins and nucleic acids. Here, a new hypothesis is proposed, according to which ATP is at the origin of the primordial genetic code by driving the coevolution of the genetic code with the pristine biochemical system. This hypothesis aims to show how the genetic code was produced e.g. by photochemical reactions in a protocell that derived from a lipid vesicle enclosing various life’s building blocks (e.g. nucleotides and peptides). At extant cell, ATP is the only energetic product of photosynthesis, and is at the energetic heart of the biochemical systems. ATP could energetically form and elongate chains of both polynucleotides and polypeptides, thus acting a “matchmaker” between these two bio-polymers and eventually mediating precellular biochemical innovation from energy transformation to informatization. ATP was not the only one that could drive the formation of polynucleotides and polypeptides, but favored by precellular selection. The protocell innovated a photosynthesis system to produce ATP efficiently and regularly with the aids of proteins and RNA/DNA. The completion of permanently recording the genetic information by DNA marked the dawn of cellular life operated by Darwinian evolution. The ATP hypothesis assumes or supports the photochemical origin of life, shedding light on the origins of both photosynthetic and biochemical systems, which remains largely unknown thus far. Based on ATP hypothesis, virus (like the new coronavirus) could not be the earliest life on Earth, as it has neither biochemical systems nor lipid bilayer membrane that provided relatively isolated environment for the development of protobiochemical reactions, although it owns the genetic code of a cellular life. Virus could not be a bridge between life and non-life, but is an anti-life substance, as it depletes cellular material for its own replication, and then spreads by destroying the host cells. It can be imagined that if cellular life are completely wiped out by the virus, the complete destruction of life on Earth would be inevitable.

Zinc, being a part of many proteins and enzymes, plays an important role in the vital processes of the body. Racemic α-lipoic acid (LA) has a wide range of biological activities: antioxidant, antidiabetic, anticancer, and it is also used in diseases such as Parkinson's and Alzheimer's. Nowadays, the synthesis and structural studies of new zinc complexes with biologically active compounds are of great importance for drug discovery. This work shows the studies carried out on the synthesis, structure, identification, also biological activity using in silico methods of a complex compound based on LA and zinc. A complex compound of zinc with LA (ZnLA) was synthesized in the presence of LA and zinc acetate in ethanol. The identification of ZnLA by (FT-IR, XRD and TGA-DTA), also DFT calculations at the B3LYP/def2-TZVPP level of theory was performed. The molecular docking investigation involved docking ZnLA with two different protein receptors such us Glycogen phosphorylase (2GPA) and Kv potassium channel beta subunit (1ZSX) using CB-Dock 2 server and Auto-Dock Vina program to determine the mechanism of action and biological activity. This study reveals potential ligand-protein interactions at the atomic level and suggests that the treatment of diabetes (non-insulin dependent) with ZnLA.

DFT-D3 calculations based on structural X-ray diffraction data obtained for 3-oxo-camphorsulfonyl imine (1), camphorsulfonyl chloride (2) and seven camphor sulfonimines (O2SNC10H13NR, L1-L7) from which L2 (R=4-OHC6H4), L4 (R=4-ClC6H4) and L6 (R=3,5-(CH3)2C6H3) are new, provide information into the intra and inter molecular interactions with concomitant elucidation of the supramolecular arrangement of the compounds. The DFT D3 calculations performed in small clusters of 2 or 3 molecular units reproduce the interactions observed by X-ray analyses showing that as a general trend the structural arrangement of the molecules is driven by electronic rather than by packing parameters. In all compounds the self-assembly of 3D structures involves the sulfonyl imine group ( NSO2) either to establish hydrogen bonds, through the oxygen atoms or non-classic oxygen-aliphatic hydrogen or non-bonding interactions (NBI) which also involve the sulfonyl oxygens. Interestingly, the camphor sulfonimine compounds (L2, L3) having protic groups (R=C6H4X: X=OH, L2 or X=NH2, L3) at the aromatic imine substituents (=NR) present an extra π-π stacking which is absent in the other compounds aromatic derivatives. The X-ray analysis shows that all the reported camphor sulfonimine compounds display the E configuration with respect to the imine substituent (R). The study of the redox behavior of the compounds by cyclic voltammetry allows an insight into the solution properties of the compounds and the rationalization of the molecular interactions that stand in the solid and solution states. Camphor sulfonimine compounds (L) display appropriate binding atoms to coordinate transition metals. The herein results show that monodentate coordination through the nitrogen atom of the sulfonimine 5-membered ring to the {Ag(NO3)} metal center is favored. When this imine nitrogen atom is not itself involved in the Organic Framework DFT-D3 calculations shows that the complexation does not affect the non-covalent interactions that are reproduced in the MOF structure.

The present paper deals with the investigation, at conceptual level, of the performance of short-medium-range aircraft with hydrogen propulsion. The attention is focused on the relationship between figures of merit related to transport capability, such as passenger capacity and flight range, and the parameters which drive the design of liquid hydrogen tanks and their integration with a given aircraft geometry. The reference aircraft chosen for such purpose is a box-wing short-medium-range airplane, object of study within a previous European research project called PARSIFAL, capable to cut the fuel consumption per passenger-kilometre up to 22%. By adopting a retrofitting approach, non-integral pressure vessels are sized to fit into the fuselage of the reference aircraft, under the assumption that the main aerodynamic, flight mechanic and structural characteristics are not affected. A parametric model is introduced to generate a wide variety of fuselage-tank cross-section layouts, from a single tank with the maximum diameter compatible with a catwalk corridor to multiple tanks located in the cargo deck , and an assessment work-flow is implemented to perform the structural sizing of the tanks and analyse their thermodynamic behaviour during the mission. This latter is simulated with a time-marching approach that couples the fuel request from engines with the thermodynamics of the hydrogen in the tanks, which is constantly subject to evaporation and, depending on the internal pressure, vent-ed-out in gas form. Each model is presented in detail in the paper and results are provided through sensitivity analyses to both the technology parameters of the tanks and the geometric parameters influencing their integration. The guidelines resulting from the analyses indicate that light materials, such as the Aluminium alloy AA2219 for tanks’ structure and polystyrene foam for the insulation, should be selected. Preferred values are also indicted for the aspect ratios of the vessel components, i.e. central tube and endcaps, as well as suggestions for the integration layout to be adopted depending on the desired trade-off between passenger capacity, as for the case of multiple tanks in the cargo deck, and achievable flight ranges, as for the single tank in the section.

The Blended Wing Body (BWB) configuration is considered to have the potential of providing significant advantages when compared to conventional aircraft designs. At the same time, numerous studies have reported that technical challenges exist in many areas of its design, including stability and control. This study aims to create a novel BWB design to test its flying and handling qualities using an engineering flight simulator and as such, to identify potential design solutions which will enhance its controllability and manoeuvrability characteristics. This aircraft is aimed toward the commercial sector with a range of 3,000 nautical miles, carrying a payload of 20,000kg. In the engineering flight simulator a flight test was undertaken; first, to determine the BWB design’s static stability through a standard commercial mission profile, and then to determine its dynamic stability characteristics through standard dynamic modes. Its flying qualities suggested its stability with a static margin of 8.652% of the Mean Aerodynamic Chord (MAC) and consistent response from the pilot input. In addition, the aircraft achieved a maximum lift-to-drag ratio of 28.1; a maximum range of 4,581 nautical miles; zero-lift drag of 0.005; and meeting all the requirements of the dynamic modes.

[Co(AMPY)(DAPY)Cl2(H2O)].H2O (1) [Cu(AMPY)(DAPY)Cl2(H2O)].H2O (2) [Zn(AMPY)(DAPY)Cl2(H2O)] (3) were prepared from the ligands; AMPY = 2-amino-4-methylpyrimidine (L1), DAPY = 2,3-diaminopyridine (L2) and CoCl2.6H2O, CuCl2.2H2O and ZnCl2 in water/ethanol solutions and the three products characterized by elemental analysis, ultraviolet-visible spectroscopy (UV–Vis), Fourier-transform infrared spectroscopy (FT-IR), magnetic susceptibility, molar conductivity methods, and TGA analysis. The X-ray powder diffraction of the Co(II), Cu(II), and Zn(II) compounds showed that the geometry of monoclinic and SEM analysis revealed their morphology with a smooth surface. Molecular modeling was performed for all compounds using the density functional method DFT/B3LYP to study the structures and the frontier molecular orbitals (HOMO and LUMO). We have used Gaussian09 software for the calculations. In this study, different complexes were tested against Gram negative and Gram positive bacterial species to give insight into their broad-spectrum effects. The used pathogenic strains were two Gram positive species "Staphylococcus aureus and Micrococcus luteus" and two Gram negative species "Salmonella thyphimurium and Escherichia coli. The antifungal activity was evaluated against a pathogenic reference strain of the yeast Candida albicans. The antimicrobial and antioxidant assay results demonstrate that the tested compounds are effective against Gram positive and negative bacteria. Additionally, the compounds have an antifungal effect against Candida albicans with a maximum inhibitory zone of 2.5cm. The results demonstrated high antioxidant potential for the Zn(II) complex with a DPPH scavenging of 91.5%, however, the Cu(II) complex was low (16.5%). The data of docking with tyrosyl-tRNA synthetase presented that all compounds fit very well in the catalytic pockets of the proteins of the receptor.

Understanding the structure and properties of MgCl2/TiCl4/ID nanoclusters is a key to uncover the origin of Ziegler-Natta catalysis. In this work MgCl2/TiCl4 nanoplatelets derived by machine learning and DFT calculations have been used to model the interaction with ethyl-benzoate EB (as internal donor) with available exposed sites of binary TixCly/MgCl2 systems. The influence of vicinal Ti2Cl8 and coadsorbed TiCl4 on energetic, structural and spectroscopic behaviour of EB has been considered. The adsorption of homogeneous-like TiCl4EB and TiCl4(EB)2 at the various surface sites have been also simulated. Calculations have been carried out by employing B3LYP-D2 and M06 functionals. The adducts have been characterized by computing IR and Raman spectra that have been found to provide specific fingerprints useful to identify surface species; IR spectra have been successfully compared to available experimental data.

Structure based biological and chemical properties of 4-(carboxyamino)-benzoic acid has been studied by quantum chemical methods. The revamped geometric structure and its quantum chemical parameters were obtained by DFT-B3LYP/6-311G method. Normal mode analysis is performed to assign the fundamental vibrational frequencies as per the potential energy distribution (PED) by using the VEDA program. Simulation of IR and Raman spectral patterns are observed by refinement of scale factors. TD-DFT approach is used to explore the excited states of molecule and prediction of electronic absorption spectra. NMR chemical shifts of the molecule are determined by the gauge independent atomic orbital method. The molecular docking is performed to recognize the binding energy of the ligand with the dynamic site of protein. In our docking analysis, the protein 5DT6 shows the best results than other three proteins which could be used for further analysis. Further inter and intra molecular interactions, electrophilic, nucleophilic and chemical reactivity sites are found by molecular electrostatic potential, HOMO-LUMO and Global chemical reactivity descriptors. Thermodynamic property of the title compound is also reported. The determined quantum chemical parameters show high reactivity and the dipole moment was sufficiently high enough to induce nonlinear characteristics which are required for applications in optoelectronic devices.

There has been a growing call for reform of the U.S. biomedical community in recent years. As a community, we face a growing list of issues including excessive waste, reproducibility, bias, inadequate training, and the absence of sustainable long-term planning that detract from the overall goal of advancing human health. In response to this debate, biomedical stakeholders have taken positive steps forward to remedy these issues. However, we must continually improve upon these steps to promote the long-term stability of the biomedical enterprise. Given the widespread interest of the scientific community in addressing these issues, there exists a unique opportunity to come together and create a new era of biomedical discovery. The completion of this exciting task requires reflection on our view and management of the system, and what the best route to sustainable change may be. Importantly, a coordinated approach that considers the collective make-up of the biomedical system and how processes and people influence collective output and create value for patients is needed. Here, these three areas and the concepts of systems theory, total quality management, and organizational development and their contribution to the management and effectiveness of biomedical discovery are discussed. Importantly recommendations are made concerning overall management strategy, process efficiency and quality research, administrative tasks, organizational cultural challenges, individual and team development, and funding strategy.

2-(Adamantan-1-yl)-2H-isoindole-1-carbonitrile (1) has been identified as a neurobiological fluorescent ligand that may be used to develop receptor and enzyme binding affinity assays. Compound 1 was synthesised using an optimised microwave irradiation reaction and crystallised from ethanol. Crystallization occurred in the orthorhombic space group P212121 with unit cell parameters: a = 6.4487(12) Å, b = 13.648(3) Å, c = 16.571(3) Å, V = 1458(5) Å3, Z = 4. Density functional theory (DFT) (B3LYP/6-311++G (d,p)) calculations of 1 were carried out. Results showed that the optimised geometry is similar to the crystal structure parameters with a root-mean-squared deviation of 0.143 Å. Frontier molecular orbital energies and net atomic charges are discussed with a focus on potential biological interactions. Docking experiments within the active site of the neuronal nitric oxide synthase (nNOS) protein crystal structure were carried out and analysed. Important binding interactions between the DFT optimised structure and amino acids within the nNOS active site were identified that explain the strong NOS binding affinity reported. Fluorescent properties of 1 were studied using aprotic solvents of different polarities. Compound 1 showed the highest fluorescence intensity in polar solvents with excitation and emission values of 336 nm and 380 nm, respectively.

Integration of 5D Building Information Modelling (BIM) into large rail projects has the potential to significantly enhance cost management and control. Nevertheless, 5D-BIM implementation has encountered difficulties stemming from technical, functional, and governance-related factors. This paper builds a conceptual framework to support financial decision-making, enhances project management, and promotes efficient project delivery. The framework encompasses a set of interrelated elements that include project governance, BIM policies and standards, digital platforms, BIM LOD, cost estimation classification, and continuous improvement. The proposed framework acknowledges the significance of project governance in guiding and organizing the implementation of 5D-BIM. Additionally, BIM policies and standards ensure the adherence to quality standards for the produced BIM models. Digital platforms serve as the basis for multiple users to generate, access, share, and exchange project information. BIM LOD promotes collaboration and coordination among all project stakeholders. Cost estimation classification aligns the estimation process with the development of project scope and financial decision-making. Continuous improvement plays a vital role in optimizing processes, enhancing efficiency, and achieving higher-quality outcomes. Moreover, it fosters stakeholder satisfaction, improves project performance, and nurtures a conducive environment for innovation and learning. The study analyses the framework utilization in the Victorian rail projects and identifies key implementation challenges. This can be summed up as follows: The main technical hurdles were the lack of current horizontal infrastructure standards for data exchange and the lack of compatibility with current cost management standards. Increased project complexity and the absence of clear project governance strategies and processes posed organizational challenges. A further validation of the framework in real-world rail projects was recommended to achieve the implementation goals.

: The paper aims to present a conceptual framework for developing territorial development strategies based on crowdsourcing technologies to enhance intangible heritage, setting this framework within the context of Italian inner areas defined by a policy framework oriented towards the territorial development of marginal areas. For this reason, the work intends to provide the necessary background information for the development of such strategies, examining the technological aspects, a precise definition of the concept of intangible heritage, the application of a socially innovative strategy for marginal territories, and a framework of strategic actions necessary to implement solutions capable of involving local communities from the bottom up and ensuring a widespread redistribution of the benefits in the development of these technologies. The paper's objective is, therefore, to bridge the gap between different debates: technological innovation, the enhancement of intangible heritage, and territorial development based on socially innovative strategies, providing a key information framework for experts and scholars who intend to approach these topics or develop projects based on these tools and objectives.

We report a detailed investigation of vibrational modes, structure, and dynamics of glutathione (GSH) solutions using ultrasonic relaxation spectroscopy, FT-IR vibrational spectroscopy and electronic absorption measurements. The experimental data were analyzed in view of density functional theory (DFT) and molecular docking calculations. Three distinct Debye-type relaxation processes are resolved in the acoustic spectra, which are assigned to conformational changes between GSH conformers, self-association of GSH, and protonation processes. The standard volume changes for each process were estimated both experimentally and theoretically revealing a close resemblance among them. The higher the effect of the relaxation process in the structure, the greater the induced volume changes. From the temperature dependence of specific acoustic parameters, the thermodynamic characteristics of each process were determined. The experimental FT-IR spectra were compared with the corresponding theoretically predicted vibrational spectra revealing that the GSH dimers and extended conformers dominate the structure of GSH solutions in the high concentration region. The absorption spectra in the ultraviolet region confirmed the gradual aggregation mechanism that takes place in the aqueous GSH solutions. The results of the present study were discussed and analyzed in the framework of the current phenomenological status of the field.

A series of (benzoimidazol-2-ylmethyl)amine palladium(II) complexes have been employed as catalysts in the homogenous hydrogenation of alkenes and alkynes under mild conditions. A correlation between the catalytic activity and the nature of the ligand was established. Kinetic studies of the hydrogenation reactions of styrene established pseudo-first-order dependence on styrene substrate. On the other hand, partial orders with respect to H2 and catalyst concentrations were obtained consistent with the formation of palladium(II) monohydride species as the active species. The nature of the solvent used influenced the hydrogenation reactions, where coordinating solvents resulted in lower catalytic activities. Density functional theory investigations provided valuable insights into the reactivity trends and influence of complex structure on the hydrogenation reactions.

In the context of modern healthcare, the concept of patient-centered care (PCC) has emerged as a crucial aspect, prompting the need for innovative frameworks to empower patients and enhance healthcare outcomes. This paper introduces the Patient-Oriented Medical Ontology Conceptual Framework (POMOCF), a powerful framework aimed at giving patients control over their personal and healthcare information. It prioritizes patient independence by allowing for direct control of electronic health records (EHRs) and facilitates the gathering of information through document upload or scanning. In the POMOCF front-end framework, we propose to maintain scalability, along with robust authorization, authentication, and secure data protocols, all of which are detailed within the framework. This approach enhances data accuracy and security, improving data management efficiency. As part of our ongoing development, we are planning to implement an innovative inference system that will automatically analyze and extract relevant details from the uploaded authorized document, provide real-time updates, and maintain data accuracy. This approach further strengthens data accuracy and prevents unauthorized modifications, thereby making the data management process more efficient. POMOCF leverages medical ontology principles to ensure standardized clinical concepts and improved semantic interoperability. Our integration plans involve integrating genotypic data for personalized medicine initiatives and strengthening the front-end infrastructure. By linking front-end interfaces with advanced technological solutions, we aim to provide effective healthcare delivery, promoting personalized care and enhancing patient outcomes.

In recent years, the anticipation of sustainable commercial supersonic jet operations has elevated again. Advances in propulsion together with the increased usage of composite materials favour the potential of sustained and cost efficient supersonic commercial operations. However, obstacles remain with regards to the certification of the new supersonic aircraft platforms, while the two main certification bodies EASA and FAA are under pressure to develop certification requirements which will reassure that the supersonic operations are going to have the least possible environmental impact. From a design perspective, past and current research suggests that a trade-off exists between the aircraft performance and the environmental impact, which should be balanced. The current study attempts to balance this trade-off and to conceptually design a SuperSonic Business Jet (SSBJ) by taking into account environmental concerns of the supersonic flight together with design methods that facilitate a sustained supersonic cruise. An environmental impact assessment is undertaken for the SSBJ design and its results are compared to a typical commercial subsonic airliner.

Antioxidants are molecules that neutralize free radicals. In general, the reaction mechanisms of antioxidants are well known. The main reaction mechanisms of antioxidants are electron transfer (ET), proton transfer (PT), H atom transfer (HAT) and radical adduction (RAF). The study of these mechanisms is helpful to understand how antioxidants control high free radical levels on the cell. There are many studies focused on determine the main mechanism of an antioxidant to neutralize a wide spectrum of radicals, mainly reactive oxygen species (ROS) type radicals. Most of these antioxidants are polyphenols type compounds. Some esters, amides and metal-antioxidants have shown antioxidant activity. There are few experimental and theoretical studies about the antioxidant reaction mechanism of the aforementioned compounds. In this work, we shown the reaction mechanism proposed of an amide and its metal-antioxidant counterpart. We show how the presence of the metal increase the electron transfer on polar media and the H transfer in non-polar media. Even though, esters and amides are non-polar compound, the scavenger activity is good for the metal-antioxidant compound in no-polar media

Cadmium(II) contamination in the environment is an emerging problem due to its acute toxicity and mobility, so it is very urgent to remove this species from industrial wastewater before it is discharged into the environment. Thus, a starch-based activated carbon (AC) with a specific surface area of 1600 m2g-1 is used as an adsorbent for the capturing of toxic cadmium(II) ions from synthetic solutions. The sorbent is characterized by BET, SEM, TEM, XRD, FT-IR, TGA, and zeta potential. The maximum uptake (284 mg g-1) of Cadmium(II) ion is obtained at pH 6. The thermodynamic parameters like ∆G, ∆H, ΔS are found to be -17.42 kJmol-1, 6.49 kJ mol-1, and 55.66 Jmol-1K-1 respectively, revealing that the adsorption mechanism is endothermic, spontaneous, and feasible. The experimental data follows the D-R and Langmuir models well. The mass transfer is controlled by pseudo 2nd order kinetics. Furthermore, the density functional theory simulations demonstrate that the activated carbon strongly interacted with the Cd(II) ion through its various active sites. The adsorption energy noted for all interactive sites is highly negative (-0.45 eV to -10.03 eV), which shows that the adsorption process is spontaneous and stable which is in agreement with the experimental thermodynamics analysis.

1-[(4-ethyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-4-phenyl-1H-1,2,3-triazole (Ph4) and1-[(4-ethyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-5-phenyl-1H-1,2,3-triazole (Ph5) are new isomers of the triazole derivative family, were synthesized and tested on the corrosion of mild steel in molar hydrochloric acid molar media using weight loss, electrochemical polarization and impedance spectroscopy. Then the experimental results were confirmed by quantum chemical calculations using DFT at B3LYP /6-31G (d,p). The compound Ph4 is the best inhibitor and its inhibitory efficiency increased with increasing concentration and reaching 95% at 10⁻³ M. Polarization curves studies show that both compounds tested are mixed-type inhibitors. Nyquist curves presented a single capacitive loop, their diameter increases progressively with both inhibitors concentration. The change of the substitution phenyl from position 5 to position 4 in the triazole ring increases the inhibitory effect of the triazole compounds. The effect of temperature on the corrosion behavior of iron indicates that the inhibitory efficiency of the two inhibitors decreases with increasing temperature in the range of 308 to 338K. DFT study is in good correlationwith the experimental results.

The photophysical properties of Cu(II) complexes with 5,10,15,20-meso-tetrakis(phenyl)porphyrin and 5,10,15,20-meso-tetrakis(N-methylpyridium-4-yl)porphyrin were examined by luminescence and femtosecond time-resolved absorbance methods respectively. These studies were supported by DFT and TD-DFT calculations which highlight the important role played by a ligand-to-metal charge-transfer states in directing the system towards either intersystem crossing to the triplet hypersurface or coordinative expansion to a five-coordinate quasi-stable intermediate. The latter processes occurs when the porphyrin is photolyzed in the presence of suitably located Lewis bases. Femtosecond time resolved absorbance measurements on Cu(II)-5,10,15,20-meso-tetrakis(N-methylpyridium-4-yl)porphyrin confirm that the coordinative expansion in water occurs in approximately 700 fs while crossing to the triplet hypersurface takes approximately 140 fs in the same solvent. These processes are mutually exclusive, but both can occur simultaneously depending on the environment of the porphyrin. The ratio of the two processes depends on the relative orientation of the Lewis base with respect to the copper atom at the time of excitation. As a consequence, copper porphyrins such as these, are excellent probes to the environment of the porphyrin, and can be used to identify the location of the porphyrin when interacting with DNA fragments.

A novel manufacturing process is presented for producing Nano powders and thin films of CuCoO₂ (CCO) material. This process utilizes three cost-effective synthesis methods: hydrothermal, sol-gel, and solid-state reactions. The resulting delafossite CuCoO₂ samples were deposited onto transparent substrates through spray pyrolysis, forming innovative thin films with a Nano crystal powder structure. Prior to the transformation into thin films, CuCoO₂ powder was first produced using a low-cost approach. The precursors for both powders and thin films were deposited onto glass surfaces using a spray pyrolysis process, and their characteristics were examined through X-ray diffraction, scanning electron microscopy, HR-TEM, UV-visible, and Electrochemical impedance spectroscopy (EIS) analyses was conducted to determine the conductivity in transversal direction of this groundbreaking material for solar cell applications. On the other hand, the sheet resistance of the samples was investigated using the four probe-method to obtain the sheet resistivity and them calculate the in plane conductivity of the samples. We also investigated the aging characteristics of different precursors with varying durations. The functional properties of CuCoO2 samples were explored by studying chelating agent and precursor solution aging periods. Resuming, this study thoroughly discusses the synthesis of delafossite powders and their conversion into thin films, which hold potential as hole transport layers in transparent optoelectronic devices.

This research explores the transformation of learning methodologies from traditional to modern approaches, focusing on the development of a gamified educational application with an Artificial Intelligence (AI) mentor for secondary school graduates preparing for Croatian state graduation exams. Traditionally, education has been marked by a passive student role and teacher-centric transmission of knowledge. In contrast, modern learning tools, such as gamified applications, introduce interactive and engaging elements. The purpose of this study is to identify user-centric learning approaches through a comprehensive survey of graduating students, assessing their readiness for exams, learning styles, and preferences. The research explores issues such as financial burdens on parents for preparatory courses and copyright concerns with external educational materials. In summary, the learning application should prioritise sustained knowledge retention, motivation, and stress reduction, offering an alternative to external preparatory courses. Conclusions underscore the importance of fostering an engaging learning environment, incorporating teacher-like elements, and aligning with user expectations. As digital technology positively impacts the learning experience, understanding user preferences is crucial in designing educational apps that cater to learners' needs. The study provides insights for developing a gamified learning application that not only prepares students for exams but also enhances long-term knowledge acquisition and engagement.

The development of an equipment starts from an effective design activity. The concept selection process is an activity that is entailed in the design stage and its relevance in the design process cannot be overemphasized because it informs the choice of optimal conceptual design from a set of alternative design. Hence, there is a need to accrue efforts to the concept selection process because of its importance. This article presents the identification of optimal conceptual design as a Multicriteria decision making model by assessing the suitability of Fuzzy Measurement Alternatives and Ranking according to COmpromise Solution (MARCOS). The Fuzzy MARCOS model was developed to access four alternative conceptual designs of briquetting machines considering eight design features with several sub features. The fuzzy MARCOS model was able to rank the conceptual designs and the results obtained from the decision analysis showed that the Fuzzy MARCOS model was able to rank the designs based on their performance and the final values of the overall utility function. The overall utility function is a based on the utility degree of the conceptual design alternatives in terms of the best and worst designs identified by the model. The utility degree created a platform for comparison on how the design alternatives varies from the best and worst design.

In the absence of a holistic view of Landscape Sustainability, credible data and consistent information are needed to help decision making and support adaptive management. However, consolidated tools (system of standards and controls) of assessment exist, but show a complexity of the references on one hand, and are mostly qualitative and environmental indicators based on the other hand. This review article deals with the theme of both environmental and landscape indicators in general, the principles and the fundamental definitions. The main models used, the prerequisites and various fields of application are also taken into consideration. Last but not least, various environmental and landscape indicators are presented and compared.