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Search results for: FIRST-PRINCIPLES CALCULATIONS
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First-principles calculations of the lattice dynamics of CuInSe2
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Phonons of (100) and (110) iron surfaces from first-principles calculations
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High-pressure and thermal properties of γ-Mg2SiO4 from first-principles calculations
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First-principles calculations for phonons in AgGaX2(X = Se,Te) chalcopyrite crystals
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Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
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LattE- first-principles lattice energy calculations
PublicationCrystal engineering is currently attracting much interest. Its aim is to create materials of predefined properties fulfilling the requirements imposed by the applications. There are several parameters describing crystal structures, but the most important one is probably the energy of a crystal lattice. It is the energy released by the system when crystalline solid is formed out of molecules or ions in gaseous phase. Approximate...
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Chemical Theory of Machines, basic principles of strength with examples of calculations
PublicationThis book encompasses the essential range of information on technical aspects of mechanical design. It was written primarily for the students and staff of chemistry faculties of technical universities, yet it may also be utilized by everyone, who ether would like to try or already enjoys designing, but cannot take advantage of typical stress & machine construction handbooks. These handbooks often require familiarity with the concepts...
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Electrochemistry from first-principles in the grand canonical ensemble
PublicationProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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A first-principles study of electron attachment to the fully hydrated bromonucleobases
PublicationDegradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical....
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Charge Distribution and Hyperfine Interactions in GdBa2Cu3O7 from First Principles
PublicationW rozdziale przedstawiono wyniki obliczeń "z zasad pierwszych" (''ab initio'') struktury elektronowej, rozkładu ładunku i struktury nadsubtelnej, w szczególności gradientu pola elektrycznego (EFG) i składnika kontaktowego pola nadsubtelnego (HFF), nadprzewodnika wysokotemperaturowego o wzorze GdBa2Cu3O7 (Gd123). Do obliczeń wykorzystano metodę FP-LAPW (full-potential linearized augmented plane wave). Efekty związane z oddziaływaniami...
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Electronic structure of PrBa2Cu3O7 after high-pressure compressionfrom first principles
PublicationW pracy zbadano wpływ ściskania wysokociśnieniowego (P=9GPa) na elektronową strukturę pasmową, rozkład ładunku i momenty magnetyczne w pełni utlenionego stechiometrycznego układu PrBa2Cu3O7. Zaobserwowano następujące zmiany wywołane ściskaniem: (1) zmniejszoną gęstość stanów (DOS) na poziomie Fermiego Ef, (2) zwiększona różnicę pomiędzy wartościami DOS dla stanów "spin-up" i "spin-down" w najbliższym otoczeniu Ef, (3) zmniejszone...
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublicationWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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Experimental and first-principles studies of high-pressure effects on the structural, electronic, and optical properties of semiconductors and lanthanide doped solids
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Superconducting SrSnP with Strong Sn–P Antibonding Interaction: Is the Sn Atom Single or Mixed Valent?
PublicationThe large single crystals of SrSnP were prepared using Sn self-flux method. The superconductivity in the tetragonal SrSnP is observed with the critical temperature of ∼2.3 K. The results of a crystallographic analysis, superconducting characterization, and theoretical assessment of tetragonal SrSnP are presented. The SrSnP crystallizes in the CaGaN structure type with space group P4/nmm (S.G. 129, Pearson symbol tP6) according...
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Site-selective magnetic order of neptunium inNp2Ni17
PublicationWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...
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Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials
PublicationA combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr–Pt–Bi system. Because Pt–Bi is considered as a new critical charge-transfer pair for superconductivity, it inspired us to investigate the Sr–Pt–Bi system. With a thorough calculation of all the known stable/metastable compounds in the Sr–Pt–Bi system and crystal structure predictions, the thermodynamic...
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Enhancement of the Magnetoresistance in the Mobility‐Engineered Compensated Metal Pt 5 P 2
PublicationThe magnetoresistance (MR) in nonmagnetic materials continues to be a fertile research area in materials science. The search for giant, positive MR has been limited to a rather small window of materials such as high-mobility semimetals in single-crystalline form. Here, the observation of a very large positive MR in metallic Pt5P2 in polycrystalline form is reported. The observations reveal that improvement of the crystallinity...
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Superconductivity in the intermetallic compound Zr5Al4
PublicationPolycrystalline Zr5Al4 was synthesized using the arc-melting method. Powder X-ray diffraction confirms the previously reported crystal structure of the Ti5Ga4-type P63/mcm with lattice parameters: a = 8.4312(6) A , and c = 5.7752(8) A . Electrical resistivity and low-temperature magnetic susceptibility measurements indicate that Zr5Al4 exhibits superconducting behavior below 2 K. The normalized heat capacity jump at Tc= 1.82 K...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Structural and physical characterization of NpPt2In7
PublicationA new neptunium intermetallic compound, NpPt2In7, has been synthesized in polycrystalline form and characterized by several macroscopic techniques. A Rietveld analysis of its powder x-ray diffraction pattern shows that NpPt2In7 crystallizes in a tetragonal lattice with I4/mmm symmetry and lattice parameters a = 4.58471(3) Å, c = 21.5065(3) Å. Magnetic susceptibility, electrical resistivity, Hall effect, and heat capacity measurements indicate...
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublicationNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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A Tutorial on AGREEprep an Analytical Greenness Metric for Sample Preparation
PublicationSample preparation is a key step in the analytical procedure and a critical component for achieving analytical greenness. AGREEprep is the first metric intended for evaluating the environmental impact of sample preparation methods. The approach consists of ten steps of assessment that correspond to the ten principles of green sample preparation and uses a user-friendly open-source software to calculate and visualize the results....
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Superconductivity in Metal-Rich Chalcogenide Ta2Se
PublicationThe metal–metal bond in metal-rich chalcogenide is known to exhibit various structures and interesting physical properties. Ta2Se can be obtained by both arc-melting and solid-state pellet methods. Ta2Se crystallizes a layered tetragonal structure with space group P4/nmm (No. 129; Pearson symbol tP6). Each unit cell consists of four layers of body-centered close-packing Ta atoms sandwiched between two square nets of Se atoms, forming...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublicationTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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A new type of (TiZrNbTaHf)N/MoN nanocomposite coating: Microstructure and properties depending on energy of incident ions
PublicationA novel (TiZrNbTaHf)N/MoN nanocomposite coatings, which consist of the nitride of the high-entropy alloy and the binary nitride, were synthesized by vacuum-arc deposition at various substrate biases. The elemental composition, chemical bonding state, phase structure, microstructure and mechanical properties of the coatings were studied by high-resolution experimental methods: SIMS, GDMS, XPS, XRD, HR-TEM and nano-indentation. It...
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Architects and urban planners in the face of energy transition - smart cities energy aspects in shaping building structures and cities
PublicationContemporary architects and urban planners are facing steadily increasing challenges. The growing problems around environmental issues, shrinking natural resources and climate action are just some of them. Currently, planning should also include balancing with all the aspects of sustainable development such as not only the environmental issues, but also social and economic ones. How to meet them in the era of energy transition...
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Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
PublicationApplied cutting-edge electronic structure and phonon simulations provide a reliable knowledge about the stability of perovskite structures and their electronic properties, which are crucial for design of effective nanomaterials. Gold is one of the exceptional elements, which can exist both as a monovalent and a trivalent ion in the B site of a double perovskite such as A2BI BIIIX6. However, until now, electronic properties of Cs2AuI AuIIIX6...
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Design principles for creating digital transparency in government
PublicationUnder pressure to fight corruption, hold public officials accountable, and build trust with citizens, many governments pursue the quest for greater transparency. They publish data about their internal operations, externalize decision-making processes, establish digital inquiry lines to public officials, and employ other forms of transparency using digital means. Despite the presence of many transparency-enhancing digital tools,...
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Variational principles for bound states of Schrödinger and Dirac equations allowing the use of discontinuous trial functions
PublicationWe present systematic constructions of variational principles for energies of bound states of the Schroedinger and Dirac equations. The principles allow the use of discontinuous trial functions. The method employed is based on a generalized Lagrange procedure. Relationships between our variational principles and those available in the literature are established.
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The 12 principles of green analytical chemistry and the SIGNIFICANCE mnemonic of green analytical practices
PublicationThe current rapid development of green analytical chemistry (GAC) requires clear, concise guidelines in the form of GAC principles that will be helpful in greening laboratory practices. The existing principles of green chemistry and green engineering need revision for their use in GAC because they do not fully meet the needs of analytical chemistry. In this article we propose a set of 12 principles consisting of known concepts...
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The principles of arturbain.fr for teaching sustainable urban design
PublicationThe article is an attempt to show how important it is in the contemporary education of architecture students to use an ordered repertoire of principles and concepts of a universal nature, at the same time, pointing to the new directions of solutions and answers to the problems of the 21st century. This task is implemented by the French Association L'Arturbain dans les Territoires. It is accompanied by an idea consisting in observing...
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Two-dimensional gas chromatography – principles and application in fruits analysis
PublicationTwo-dimensional gas chromatography is a rapidly developing analytical technique. One of the major uses of this technique is its use for food analysis. The paper presents the principle of operation and history of this analytical technique. The specification of the two-dimensional gas chromatography technique has been discussed. The principles of separation of ingredients and application of the method, particularly in the analysis...
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The guidelines and principles for planning and design of road restraint systems
PublicationThe project RID 3A Road Safety Equipment (RoSE) implemented by the Gdansk University of Technology within the RID programme, aims to conduct a comprehensive study and analyses of different vehicle containment systems (PN-EN 1317) and types of support structures (PN-EN 12767) and their performance. Within the project an analysis will be conducted of available research reports...
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POLISH PUBLISHERS OPEN ACCESS POLICIES DATABASE - FUNCTIONALITIES AND ROLE IN THE IMPLEMENTATION OF OPENNESS POLICIES
PublicationThe aim of the article is to present a base of Polish Publishers Open Access Policies as a tool supporting the scientific community in the implementation of openness policies. It is the first national platform to gather and analyze a publishing policy in the field of Open Access to Polish scientific journals. For scientists, it is a tool for searching for a Polish journal meeting certain criteria. It enables grant recipients to...
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Algoritmically improved microwave radar monitors breathing more acurrate than sensorized belt
PublicationThis paper describes a novel way to measure, process, analyze, and compare respiratory signals acquired by two types of devices: a wearable sensorized belt and a microwave radar-based sensor. Both devices provide breathing rate readouts. First, the background research is presented. Then, the underlying principles and working parameters of the microwave radar-based sensor, a contactless device for monitoring breathing, are described....
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Principles and Developments of Solid-Phase Microextraction
PublicationSample preparation has been commonly considered a critical step of the analytical process. In this sense, remarkable efforts have been made to develop efficient sample preparation techniques which could overcome the limitations of conventional approaches. Since its inception in the early 1990’s, solid-phase microextraction (SPME) has become a widespread miniaturized sample preparation technique for extraction and preconcentration...
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Imaging polarimeter with high-accuracy measuring principles in crystal optics
PublicationAn imaging polarimeter based on the principles of high-accuracy polarimetry well known in crystal optics is proposed. The application of scientific digital cameras for performance light measurements leads to precise data on polarizers quality, i.e., maps of extinction ratio and transmission axis. Processing of numerous images, acquired at various settings in the polarizer-sample-analyser system, allows to determine the two-dimensional...
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System of specific grants for local government units in Poland
PublicationThe article analyses the system of specific grants in local governments in Poland. First, main revenue sources of local self-governments are presented. Their presentation is based upon the consideration of one of the basic important principles in democratic states today, i.e. decentralization. The text then, in more details, describes specific grants with respect to the European Charter of Local Self-Government. Subsequently, the...
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The Principles of Model Building Concepts Which Are Applied to the Design Patterns for Smart Cities
PublicationThe involvement of citizens into decision-making processes is one of the main features of smart cities. Such commitment is reflected in the form of requirements towards the city, and the benefits which are expected from the city. Requirements and benefits are thus the primary language of communication between decision-makers and urban residents. To develop such a language, it becomes necessary to develop design patterns for Smart...
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublicationInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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A Hyperdense Semantic Domain for Discontinuous Behavior in Physical System Models
PublicationMultiple time models have been proposed for the formalization of hybrid dynamic system behavior. The superdense notion of time is a well-known time model for describing event-based systems where several events can occur simultaneously. Hyperreals provide a domain for defining the semantics of hybrid models that is elegantly aligned with first principles in physics. This paper discusses the value of both time models and shows how...
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Zasady efektuacji w działaniach początkujących przedsiębiorców
PublicationArtykuł dotyczy efektuacyjnego, dynamicznego modelu przedsiębiorczości stanowiącego odpowiedź na wymagania zmiennego, niepewnego otoczenia biznesowego, w którym funkcjonują współcześni przedsiębiorcy. We wcześniejszych badaniach, obejmujących stosowanie pięciu zasad efektuacji w prowadzeniu firm, różni autorzy odnosili się głównie do dojrzałych przedsiębiorców, charakteryzujących się doświadczeniem w zakładaniu i prowadzeniu własnego...
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Mechanizmy mocowe na rynkach energii elektrycznej
PublicationW artykule scharakteryzowano rozliczenia mocowe związane z dostawą energii elektrycznej. Opisano najważniejsze mechanizmy mocowe, skupiając się głównie na rozwiązaniach stosowanych w krajach europejskich. Na tym tle przedstawiono zasady funkcjonowania rynku mocy w Polsce. Omówiono wyniki pierwszych aukcji krajowych. Wskazano na możliwy wpływ funkcjonowania rynku mocy na rynek energii elektrycznej.
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Polish Experience of Implementing Vision Zero
PublicationPurpose of Review The aim of this study is to present an outline and the principles of Poland’s road safety strategic programming as it has developed over the last 25 years since the first Integrated Road Safety System with a strong focus on Sweden’s “Vision Zero”. Recent Findings Countries that have successfully improved road safety have done so by following strategies centred around the idea that people are not infallible and...
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Evaluation of Decision Fusion Methods for Multimodal Biometrics in the Banking Application
PublicationAn evaluation of decision fusion methods based on Dempster-Shafer Theory (DST) and its modifications is presented in the article, studied over real biometric data from the engineered multimodal banking client verification system. First, the approaches for multimodal biometric data fusion for verification are explained. Then the proposed implementation of comparison scores fusion is presented, including details on the application...
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Fast simulation-driven design optimization of UWB band-notch antennas
PublicationIn this letter, a simple yet reliable and automated methodology for rapid design optimization of ultra-wideband (UWB) band-notch antennas is presented. Our approach is a two-stage procedure with the first stage focused on the design of the antenna itself, and the secondstage aiming at identification of the appropriate dimensions of the resonator with the purpose of allocating the band-notch in the desired frequency range. For the...
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Hasse diagram as a green analytical metrics tool: ranking of methods for benzo[a]pyrene determination in sediments
PublicationThis study presents an application of the Hasse diagram technique (HDT) as the assessment tool to select the most appropriate analytical procedures according to their greenness or the best analytical performance. The dataset consists of analytical procedures for benzo[a]pyrene determination in sediment samples, which were described by 11 variables concerning their greenness and analytical performance. Two analyses with the HDT...
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The two ring road complexes of Gdansk
PublicationThe urban structure of Gdańsk city centre is determined by two ring road complexes. The first of them, the Gdańsk Ring, has been designed by Hermann Josef Stübben as a result of a defortification at the turn of the 19th and 20th centuries. This new modern zone of the city centre was destroyed like the rest of Gdańsk in the end of World War Two and had not been reconstructed as a result of de-Germanization of the Recovered Territories....
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Smart Virtual Product Development (SVPD): Experience Based Product Development System for Industry 4.0
PublicationThis chapter presents the concept of smart virtual product development (SVPD) system capable of supporting industrial product development. It enhances the decision making process during various activities involved in product development i.e. product design, manufacturing, and inspection planning. This is achieved by using the explicit knowledge of past formal decision events, which are captured, stored, and recalled in the form...
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Selection of main engines for hopper suction dredgers with the use oobability models
PublicationThis paper presents a new original method of selection of main engines for hopper suction dredgers with regard to probabilistic models. It was proposed to use the normal distribution to describe the operational loads of the main receivers. The principles for determination of parameters of load distribution and design power of the main engines were formulated. Lastly, the principles of selection of the size and number of main engines...