This paper gives an overview of the large-scale tectonic styles encountered in orogens worldwide. Thin-skinned and thick-skinned tectonics represent two end member styles recognized in mountain ranges. Both styles are encountered in former passive margins of continental plates. Thick-skinned style including the entire crust and possibly the lithospheric mantle are associated with intracontinental contraction. Delamination of subducting continental crust and horizontal protrusion of upper plate crust into the opening gap occurs in the terminal stage of continent-continent collision. Continental crust thinned prior to contraction is likely to develop relatively thin thrust sheets of crystalline basement. A true thin-skinned type requires a detachment layer of sufficient thickness. Thickness of the décollement layer as well as the mechanical contrast between décollement layer and detached cover control the style of folding and thrusting within the detached cover units. In subduction-related orogens, thin- and thick-skinned deformation may occur several hundreds of kilometers from the plate contact zone. Basin inversion resulting from horizontal contraction may lead to the formation of basement uplifts by the combined reactivation of pre-existing normal faults and initiation of new reverse faults. In most orogens thick-skinned and thin-skinned structures both occur and evolve with a pattern where nappe stacking propagates outward and downward

In the realm of molecular science, intricate relationships between molecular structures and their biomedical and pharmacological characteristics have been revealed through empirical experiments. This exploration hinges on the application of numerical descriptors, known as Topological Indices, which illuminate the inherent properties of diverse molecular structures. With particular significance in the medical and pharmaceutical domains, these indices facilitate the prediction of biological features for new chemical compounds and drugs by quantifying weighted entropies. In the context of this paper, we delve into the concept of graph entropy, weaving it intricately with the topological properties of the crystalline framework of the copper oxide molecule, denoted as Cu\textsubscript{2}O$[i,j,t]$. Our primary objective is to unravel the mathematical symphony underlying the structural intricacies of Cu\textsubscript{2}O$[i,j,t]$ and to imbue it with the conceptual essence of entropy. We accomplish this through the computation of entropy, leveraging various topological indices, including weight. In addition to our analytical journey, we present a graphical comparison that juxtaposes the computed indices and entropies, shedding light on the interplay between mathematical analysis and the structural elegance of Cu\textsubscript{2}O$[i,j,t]$. This endeavor contributes to a deeper understanding of the material's multifaceted applications, spanning domains from chemical sensors to solar cells, photocatalysis, and batteries, where Cu\textsubscript{2}O's crystallographic structure plays a pivotal role.

As one of the typical deposits in Sichuan-Yunnan-Guizhou Pb-Zn metallogenic province, the Daliangzi Pb-Zn deposit has a close genetic relation with the structural system of “black/fracture zone” formed under the action of NWW-approx. EW strike-slip structures in the metallogenic province, but the mechanism of rock and ore-controlling action of the structural system remains unclear. Based on detailed analysis of tectonite-mineralized alteration lithofacies of R1 “black/fracture zone”, the tectonite-mineralized alteration lithofacies zones can be divided into 4 types in succession outward from the Pb-Zn mineralization center, i.e., ① brecciated and stockwork-like Pb-Zn mineralization-complex breccia facies zone, ② stockwork-like Pb-Zn mineralization-simple breccia and cataclasite facies zone, ③ veined pyrite-sulfide-dolomitic cataclasite facies zone, and ④ fine-veined calcite-black carbonized dolomite facies zone; Cl- and SO42--rich high-temperature oxidizing ore-bearing fluid mixes with reducing fluid in Zone ① while migration and precipitation occur in Zone ④. With the evolution of ore-forming fluid, the homogenization temperature decreases from Zone ① to Zone ④, the salinity increases from Zone ① to Zone ② and then decreases to Zones ③ and ④, and the fluid density has little change on the whole; the contents of Zn, Pb, Cu, Ga, Ge, Cd, Ag, and other metallogenic elements, the Zn/Pb ratio, and the CaO/MgO mole ratio decrease gradually from Zone ① to Zone ④; and REE fractionation, calcilization, silicification, and pyritization enhance gradually from Zone ① to Zone ④. This series of changes are the product of diapirism (cryptoexplosion) of strike-slip structures and “black/fracture zone”, among which the second-order structures (F5, F100, and other faults) derived from NWW-approx. EW striking dextral shear-tension faults F1 and F15 control the brecciated and stockwork-like Pb-Zn mineralized complex breccia facies zones and the stockwork-like Pb-Zn mineralized simple breccia and cataclasite facies zones. Therefore, this paper establishes the zoning mode of tectonite-mineralized alteration lithofacies of “black/fracture zone” and proposes that Zones ① and ② are important prospecting criteria. conclusions.

We discuss three key points: defining mathematically the notions of phase, symmetry breaking, topological defects and their stability in a formal language of homotopy theory and fiber bundle formalism; postulating and proving two theorems for successive symmetry breaking scenarios in condensed matter physics and cosmology, and demonstrating application of theorems to superfluid Helium 3 and Kibble-Lazarides-Shafi (KLS) walls, supporting and mathematically justifying the results of [Volovik, 2020].

Managing sidelobe levels (SLLs) in metasurface-driven beam-steering antennas poses a significant challenge due to intrinsic factors leading to grating lobes. Our proposed method employs an equivalent model to optimize large periodic metasurfaces efficiently. This model predicts complete metasurface performance, accounting for mutual coupling between patches. We introduce an evolutionary optimization algorithm based on the Cross Entropy (CE) method to enhance PGM-based beam-steering antennas and suppress sidelobes. Two strategies were employed: first is to optimize the patch dimensions for a sidelobe-free pattern and the second is to maintain the PGM dimensions while optimizing feed array amplitudes. Both strategies effectively suppressed sidelobes, offering insights into the CE method's applicability and effectiveness for CPU-intensive electromagnetic optimization challenges. The proposed CE method variant retains its simplicity while improving monitoring capabilities, addressing this limitation. Smaller generations yield better improvements per evaluation

Ribosome assembly is one of the most fundamental processes in gene expression and has served as a playground to investigate the molecular mechanisms of how protein-RNA complexes (RNPs) assemble. The bacterial ribosome is composed of around 50 ribosomal proteins several of which are co-transcriptionally assembled on a ~4,500 nucleotides long pre-rRNA transcript that is further processed and modified during transcription, the entire process taking around 2 minutes in vivo and assisted by dozens of assembly factors. How this complex molecular process works so efficiently to produce an active ribosome has been investigated over decades and has resulted in the development of a plethora of novel approaches that can also be used to study the assembly of other RNPs. Here we review biochemical, structural and biophysical methods that have been developed and integrated to provide a detailed and quantitative understanding of this complex and intricate molecular process of assembly. We also discuss emerging cutting-edge approaches that could be used in the future to study how transcription, rRNA processing, cellular factors and the native cellular environment shape ribosome assembly and RNP assembly at large.

Generalized relativistic pseudopotentials (GRPP) of atomic cores implying the use of different potentials for atomic electronic shells with different principal quantum numbers give rise to accurate and reliable relativistic electronic structure models of atoms, molecules, clusters, and solids. These models readily incorporate the effects of Breit electron-electron interactions and one-loop quantum electrodynamics effects. Here we report the computational procedure for evaluating one-electron integrals of GRPP over contracted Gaussian functions. This procedure was implemented in a library of routines named LIBGRPP, which can be integrated into existing quantum chemistry software, thus enabling the application of various methods to solve the many-electron problem with GRPPs. Pilot applications to electronic transitions in the ThO and UO2 molecules using the new library and intermediate-Hamiltonian Fock space relativistic coupled cluster method are presented. The results clearly demonstrate that rather economical tiny-core GRPP models can exceed in accuracy relativistic all-electron models defined by Dirac-Coulomb and Dirac-Coulomb-Gaunt Hamiltonians.

Rapid developments in the field of underwater photogrammetry have given scientists1the ability to produce accurate 3-dimensional (3D) models which are now increasingly used in the representation and study of local areas of interest. This paper addresses the lack of systematic analysis of 3D reconstruction and navigation fusion strategies, as well as associated error evaluation of models produced at larger scales in GPS-denied environments using a monocular camera (often in deep-sea scenarios). Based on our prior work on automatic scale estimation of Structure from Motion (SfM)-based 3D models using laser scalers, an automatic scale accuracy framework is presented. The confidence level for each of the scale error estimates is independently assessed through the propagation of the uncertainties associated with image features and laser spot detections using a Monte Carlo simulation. The number of iterations used in the simulation was validated through the analysis of the final estimate behaviour. To facilitate the detection and uncertainty estimation of even greatly attenuated laser beams, an automatic laser spot detection method, mitigating the effects of scene texture, was developed, with the main novelty of estimating the uncertainties based on the recovered characteristic shapes of laser spots with radially decreasing1 intensities. The effects of four different reconstruction strategies resulting from the combinations of Incremental/GlobalSfM, and thea priori/a posterioriuse of navigation data were analyzed using two distinct survey scenarios captured during the SUBSAINTES 2017 cruise (doi: 10.17600/17001000). The study demonstrates that surveys with multiple overlaps of non-sequential images result in a nearly identical solution regardless of the strategy (SfM or navigation fusion), while surveys with weakly connected sequentially acquired images are prone to produce broad-scale deformation (doming effect) when navigation is not included in the optimization. Thus the scenarios with complex survey patterns substantially benefit from using multi-objective BA navigation fusion. In all cases, the errors in the models are inferior to 5%, with errors often being around 1%. The effects of combining data from multiple surveys were also evaluated. The introduction of additional vectors in the optimization of multi-survey problems successfully accounted for offset changes present in the underwater USBL-based navigation data and thus minimize the effect of contradicting navigation priors. Our results also illustrate the importance of collecting a multitude of evaluation data at different locations and moments during the survey.

We propose that quarks and gluon flux tubes emerge from networks of standing vacuum waves. Each unbound nucleon, in its ground state, may be electromagnetically modeled as massless quantized charge on two pairs of orbiting arcs. Each charge arc is associated with a superposition of radially-oriented vacuum fundamental harmonics. These quantum superpositions of radial waves are coupled to nucleon mass-energy. The charge arcs orbit on the two surfaces of a spindle torus with polar charge-exclusion zones. These ground-state models of unbound nucleons may be interpreted as pairs of virtual Möbius bands. The optimal triangular Möbius band may explain proton uniqueness. These unbound proton and neutron models are shown to be precisely connected via a parameter dependent on neutron mass and the sum of the up and down bare quark masses. Due to this precise connection, and the relatively high experimental precision of proton magnetic moment, neutron magnetic moment is calculated about two orders of magnitude more precisely than the most accurate experiments to date. This quantum network-based approach to modeling unbound low-energy nucleons calculates several other measurable parameters.

A novel cytoplasmic dye decolorizing peroxidase from Dictyostelium discoideum was investigated that oxidizes anthraquinone dyes, lignin model compounds and general peroxidase substrates like ABTS efficiently. Unlike related enzymes, an aspartate residue replaces the first glycine of the conserved GXXDG motif in Dictyostelium DyPA. In solution, Dictyostelium DyPA exists as a stable dimer with the side chain of Asp146 contributing to the stabilization of the dimer interface by extending the hydrogen bond network connecting two monomers. To gain mechanistic insights, we solved the Dictyostelium DyPA structures in the absence of substrate as well as in the presence of potassium cyanide and veratryl alcohol to 1.7, 1.85, and 1.6 Å resolution, respectively. The active site of Dictyostelium DyPA has a hexa-coordinated heme iron with a histidine residue at the proximal axial position and either an activated oxygen or CN^- molecule at the distal axial position. Asp149 is in an optimal conformation to accept a proton from H₂O₂ during the formation of compound I. Two potential distal solvent channels and a conserved shallow pocket leading to the heme molecule were found in Dictyostelium DyPA. Further, we identified two substrate-binding pockets per monomer in Dictyostelium DyPA at the dimer interface. Long-range electron transfer pathways associated with a hydrogen-bonding network that connects the substrate-binding sites with the heme moiety are described.

Databases are by far the most valuable asset of companies. Since the need was seen not only to count but also to have some type of record of elements such as crops, animals, money, properties and that this record could be consulted and modified according to the situation, that is where the first database was born. , and after that, these databases cannot be disorganized, they also need to be managed and administered under established standards that facilitate their understanding and management not only by their creators but by the other people who subsequently administer them. Databases and database management systems have an interesting evolutionary history that deserves to be analyzed and this is the objective of this document, where it is sought to understand. Along with databases and their management systems, data mining or Data mining arises that in order not to extend ourselves so much, it is the job of finding common patterns in various data sources and in what way they can be used to predict situations or results of various circumstances; We also focus on the other topic that we will present, Oracle data mining, which roughly is to merge data mining with Oracle, which makes it a powerful tool for obtaining information and predicting results based on statistics.In this article we will study and analyze the ideas, concepts and basic examples that make up SGBD and Data Mining and, we will try to go deeper into this topic, the use of decision techniques such as advanced statistical algorithms. We also present a fictitious example of the application of these techniques: predicting which products can be sold based on their relationship with others. we will give a brief explanation of association rules, data mining cycle and the types of learning and the evolution that data mining has had.

Gyroscopes are fascinating instruments with a history of about 200 years. When J.G.F. Bohnenberger presented his machine to his students in 1810 at the University of Tuebingen, Germany, nobody could have foreseen that this fascinating development would be used for complex orientation and positioning. At the University of Stuttgart, Germany, a collection of 160 exhibits is available and in transition for a sustainable future. Here, the systems are digitized in 2D, 2.5D and 3D and are made available for a world-wide community using OpenAccess platforms. The technologies being used are Computed Tomography, Computer Vision, Endoscopy and Photogrammetry. The workflows for combining voxel representations and colored point clouds are described, to create Digital Twins of the tangible assets. Advantages and disadvantages are discussed und work for near future is outlined in this new and challenging field of Tech Heritage digitization.

The building sector has a big potential to reduce the material resource demand needed for building construction and therefore, greenhouse gas (GHG) emissions. Digitalisation can help to make use of this potential and improve sustainability throughout the entire building’s life cycle. One way to address this potential is through the integration of Life-Cycle Assessment (LCA) into the building process by employing Building Information Modelling (BIM). BIM can reduce the effort needed to carry out an LCA and therefore facilitate the integration into the building process. A review of current industry practice and scientific literature shows two main approaches to address BIM-LCA integration. Either the LCA is performed in a simplified way at the beginning of the building process, or it is done at the very end when all the needed information is available, but it is too late for decision-making. One reason for this is the lack of methods, workflows and tools to implement BIM-LCA integration over the entire building process. Therefore, the main objective of this study is to develop an integrated BIM-LCA workflow implemented into a method for the whole building process using an existing structure for cost estimation. A tool is created and used in a case study in Switzerland to test the developed approach. The results of this study show that LCA can be performed continuously in each building phase over the entire building process using existing BIM modelling techniques. The main benefit of this approach is that the re-work caused by the need for re-entering data and the usage of many different software tools that characterise most of the current LCA practices is minimised. Furthermore, decision-making, both at the element and building levels, is supported.

The surface thermodynamic properties of polymers and copolymers modified by supramolecular structures are very used in several industrial processes, such as selective adsorption, paints, coatings, colloids, and adhesion applications. Background: Inverse gas chromatography at infinite dilution was proved to be the best technique to determine the surface properties of solid surfaces by studying the adsorption of some model polar and non-polar organic molecules adsorbed on solid surfaces by varying the temperature. Methods: The retention volume of adsorbed solvents is a precious parameter to obtain the London dispersive and polar free energies and the London dispersive surface energy of styrene–divinylbenzene copolymer modified by supramolecular structure of melamine using the Hamieh thermal model and our new methodology consisting in the separation of the two polar and dispersive free energy of interaction. This led to the determination of the polar acid and base surface energy, and the Lewis’s acid-base constants of the various solid materials. Results: all surface energetic properties of styrene–divinylbenzene copolymer modified by melamine at different percentages were determined as a function of temperature, following our new methodology. Conclusions: It was observed that the styrene–divinylbenzene copolymer exhibited the highest London dispersive surface energy which decreased when the melamine percentage increased. All materials presented higher Lewis’s basicity and this Lewis’s basicity increased with the percentage of melamine.

Transition between the unfolded and native states of the ordered globular proteins is accompanied by accumulation of several intermediates, such as pre-molten globule, wet molten globule, and dry molten globule. Structurally equivalent conformations can serve as native functional states of intrinsically disordered proteins. This overview captures the characteristics and importance of these molten globules in both structured and intrinsically disordered proteins. It also discusses examples of engineered molten globules. The formation of these intermediates under the conditions of macromolecular crowding and their interactions with nanomaterials are also reviewed.

This paper first explains the theory of the origin of force from a new perspective, explaining that the origin of all forces is caused by the "missing of energy in the time dimension" (non-conservation in a certain period of time), and constructs a unified theory of force on this basis. Then, through the unified theory of force, the following phenomena are reinterpreted: (1) The common origin of the inverse square law of gravitation and electromagnetic force; (2) The origin of the repulsive force of electrons and protons at small distances; (3) The mystery of the rotation curve of galaxies and the new explanation of "dark matter"; (4) explain the origin of the magnetic field; (5) Predict that moving magnets have the same radiation effect as charged particles (electron magnetic moments also have radiation effects); (6) Reinterpret Maxwell's displacement current; (7) Reinterpret synchrotron radiation and bremsstrahlung; (8) Explain that the strong and weak forces are short-range forces; (9) Predict the true structure of black holes and the origin of gravitational waves;(10) Possible explanation for the origin of the speed of light.

In the present work we revise and extend the Characteristic Crystallographic Element (CCE) norm, an algorithm used to simultaneously detect radial and orientational similarity of computer-generated structures with respect to specific reference crystals and local symmetries. Based on the identification of point group symmetry elements, the CCE descriptor is able to gauge local structure with high precision and finely distinguish between competing morphologies. As test cases we use computer-generated monomeric and polymer systems of spherical particles interacting with the hard-sphere and square-well attractive potentials. We demonstrate that the CCE norm is able to detect and differentiate, between others, among: hexagonal close packed (HCP), face centered cubic (FCC), hexagonal (HEX) and body centered cubic (BCC) crystals as well as non-crystallographic fivefold (FIV) local symmetry in bulk 3-D systems; triangular (TRI), square (SQU) and honeycomb (HON) crystals, as well as pentagonal (PEN) local symmetry in thin films of one-layer thickness (2-D systems). The descriptor is general and can be applied to identify the symmetry elements of any point group for arbitrary atomic or particulate system in two or three dimensions, in the bulk or under confinement.

BackgroundThe present review summarizes the state-of-the-art of in silico methods and techniques that are the most useful in drug discovery, their relationship with data science, as well as the successful application of data science, machine learning (ML) and artificial intelligence (AI) applications. A meta-analysis of the various technologies available is furthermore proposed as a guideline for the non-expert, reader relative to the several subject areas is also discussed in this article. The scope of this meta-analysis is to rank the enlisted technologies by their field of applications and to depict the latter according to knowledge accessibility, from students to experts.Method The search strategy utilized for this review first produced a general collection of 900 papers without duplications, which were subsequently streamlined and divided into two independent collections: the top 300 most-cited papers of all time (since 2000) and the papers with the highest interest for a systematic review analysis (high-impact exciting papers). Results In Part 1, we discuss the most cited and quality 97 articles in these top 300 papers most relevant to the field of in silico drug discovery. The different disciplines are listed according to their industrial and economic incurred to society, independently from the “metric” results of how many new drug approvals (NDAs) each discipline has generated to date.ConclusionBig data, the ensemble of known items stored in publicly available databases, has improved our understanding of the many fates of a potential drug candidate during its development and even after its commercialization. Moreover, the combination of new screening techniques and “omics” with old drugs has led to a new paradigm in which the unknown knowledge of any biological molecule and its cellular structure, now plays an important role as a target for a series of yet-to-be-developed drugs: the chemical space. Furthermore, leveraging big data, data science, ML, and AI can revolutionize drug discovery by swiftly analyzing massive datasets, predicting efficacy and safety profiles, streamlining development, cutting costs, and boosting success rates for new drugs. AI also speeds up the search for promising drug candidates, advancing innovative therapies.

Alkyl moieties—open chain or cyclic—are common in drug molecules and can be internal or terminal. The open-chain alkyls can be linear or branched; the cyclic alkyls may be substituted. Usually, the branches in open-chain alkyls and substituents in cycloalkyls influence both the pharmacokinetics and pharmacodynamics of a drug molecule. The hydrophobicity of alkyl moieties in drug molecules is modified by metabolic hydroxy functionalization via free-radical intermediates to give primary, secondary, or tertiary alcohols depending on the class of the substrate carbon. The hydroxymethyl groups resulting from the functionalization of methyl groups are mostly oxidized further to carboxyl groups to give carboxy metabolites. As observed from the surveyed cases in this review, hydroxy functionalization leads to loss, attenuation, or retention of pharmacologic activity with respect to the parent drug. On the other hand, carboxy functionalization leads to a loss of activity with the exception of only a few cases in which activity is retained. The exceptions are those groups in which the carboxy functionalization occurs at a position distant from a well-defined primary pharmacophore. Some parent-drug equiactive hydroxy metabolites have been developed into metabolite ester prodrugs, while some of the parent-drug carboxy metabolites have been developed into metabolite drugs. In this review, we present and discuss the above state of affairs for a variety of drug classes, using selected drug members to show the effect on pharmacologic activity as well as dependence of the metabolic change on drug molecular structure. Some subtexts found to manifest from the hydroxy and carboxy functionalization of alkyl moieties in drug molecules are presented and discussed. The review provides basis for informed predictions of (i) structural features required for metabolic hydroxy and carboxy functionalization of alkyl moieties in existing or planned small drug molecules; and (ii) whether the resulting metabolites will possess pharmacologic activity or be devoid of it.

Gigantism in theropods represents one of the most intriguing phenomena in dinosaur evolution, showcasing extreme adaptations in body size and ecological roles. This literature review focuses on Giganotosaurus carolinii, one of the largest known theropods to have ever existed, to explore its unique aspects of gigantism and the subsequent ecological impacts. By analyzing features such as its skeletal morphology, comparative anatomy, and paleoenvironmental data, we assess the evolutionary pressures and biological constraints that shaped the gigantism observed in Giganotosaurus. We discover that the species exhibited a combination of physiological and ecological adaptations that allowed it to thrive as an apex predator in its Cretaceous environment. We will also further examine the implications of its size on prey dynamics, competition with other large theropods, and the overall ecosystem structure. Through a thorough, multidisciplinary approach, this research enhances our understanding of how gigantism influenced theropod behavior, interspecies interactions, and the broader paleoecological landscape.

Dementia patients express a set of problematic and deteriorating symptoms, along self-care dependency. Overtime, the mental health of family caregivers of persons with dementia may suffer, putting them at a high risk for psychopathology, which may be associated with endangered wellbeing of demented people. This cross-sectional study examined the psychometric properties of the Depression Anxiety Stress Scale 8-items (DASS-8), DASS-12, DASS-21 in a convenient sample of 571 caregivers from northern Italy and southern Switzerland (Mean age = 53, SD = 12, range = 24–89 years). A bifactor structure of the three measures had the best fit; some items of the DASS-12/DASS-21 failed to load on their domain-specific factors. The three-factor structure was invariant across various groups (e.g., gender, education, etc.), expressed adequate reliability and convergent validity, and had strong positive correlation with the 3-item UCLA Loneliness Scale (UCLALS3). Dementia type had no effect on distress scores, which were higher among females, adult children caregivers, those caring for dependent patients, and those who received help with care. For 54.9 and 38.8% of the latter, care was provided by relatives and health professionals, respectively. Since the DASS-8 expresses adequate psychometrics comparable with the DASS-21, it may be used as a brief measure of distress in this population.

We conducted a comparative study on the development of two synthetic methods. The solvent-free synthesis is a green chemistry method developed in a bid to ameliorate environmental adverse effects of the conventional solvent-based synthesis. The synthesis of novel dichloro and polymethoxy p-nitrophenylhydrazones through solvent free technique gave moderate to high yields which were however lower than those of the solvent-based method. The established solvent-free approach has several benefits, including universality and simplicity of the approach, catalyst-free conditions, non-use of an organic solvent, quick reaction time, fast and efficient workup, and un-solvated pure products in moderate to high yields.

Despite extensive investigations of the Depression Anxiety Stress Scales-21 (DASS-21) since its development in 1995, its factor structure and other psychometric properties still need to be firmly established, with several calls for revising its item structure. Employing confirmatory factor analysis (CFA), this study examined the factor structure of the DASS-21 and five shortened versions of the DASS-21 among psychiatric patients (N = 168) and the general public (N = 992) during the COVID-19 confinement period in Saudi Arabia. Multigroup CFA, Mann Whitney W test, Spearman’s correlation, and coefficient alpha were used to examine the shortened versions of the DASS-21 (DASS-13, DASS-12, DASS-9 (two versions), and DASS-8) for invariance across age and gender groups, discriminant validity, predictive validity, item coverage, and internal consistency, respectively. Compared with the DASS-21, all three-factor structures of the shortened versions expressed good fit, with the DASS-8 demonstrating the best fit and highest item loadings on the corresponding factors in both samples (χ2(16, 15) = 16.5, 67.0; p = 0.420, 0.000; CFI= 1.000, 0.998; TLI = 0.999, 0.997; RMSEA = 0.013, 0.059, SRMR = 0.0186, 0.0203). It expressed configural, metric, and scalar invariance across age and gender groups. Its internal consistency was comparable to other versions (α = 0.94). Strong positive correlations of the DASS-8 and its subscales with the DASS-21 and its subscales (r = 0.97 to 0.81) suggest adequate item coverage and good predictive validity of this version. The DASS-8 and its subscales distinguished the clinical sample from the general public at the same level of significance expressed by the DASS-21 and other shortened versions, supporting its discriminant validity. Neither the DASS-21 nor the shortened versions distinguished patients diagnosed with depression and anxiety from other conditions. The DASS-8 represents a valid short version of the DASS-21, which may be useful in research and clinical practice for quick identification of individuals with potential psychopathologies. Diagnosing depression/anxiety disorders may be further confirmed in a next step by clinician-facilitated examinations. Brevity of the DASS-21 would save time and effort used for filling the questionnaire and support comprehensive assessments by allowing the inclusion of more measures on test batteries.

A new framework in quantum chemistry has been proposed recently ("An approach to first principles electronic structure calculation by symbolic-numeric computation'' by A. Kikuchi). It is based on the modern technique of computational algebraic geometry, viz. the symbolic computation of polynomial systems. Although this framework belongs to molecular orbital theory, it fully adopts the symbolic method. The analytic integrals in the secular equations are approximated by the polynomials. The indeterminate variables of polynomials represent the wave-functions and other parameters for the optimization, such as atomic positions and contraction coefficients of atomic orbitals. Then the symbolic computation digests and decomposes the polynomials into a tame form of the set of equations, to which numerical computations are easily applied. The key technique is Grröbner basis theory, by which one can investigate the electronic structure by unraveling the entangled relations of the involved variables. In this article, at first, we demonstrate the featured result of this new theory. Next, we expound the mathematical basics concerning computational algebraic geometry, which are necessitated in our study. We will see how highly abstract ideas of polynomial algebra would be applied to the solution of the definite problems in quantum mechanics. We solve simple problems in "quantum chemistry in algebraic variety'' by means of algebraic approach. Finally, we review several topics related to polynomial computation, whereby we shall have an outlook for the future direction of the research.