Search results for: chemical bonding
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A magnetic stir bar sorbent of metal organic frameworks, carbon foam decorated zinc oxide and cryogel to enrich and extract parabens and bisphenols from food samples
PublicationA porous composite magnetic stir bar adsorbent was fabricated for the extraction and enrichment of parabens and bisphenols from selected beverage samples. The adsorbent comprised a metal organic framework, carbon foam decorated zinc oxide and magnetic nanoparticles embedded in polyvinyl alcohol cryogel. The porous composite stir bar adsorbent could adsorb parabens and bisphenols via hydrogen bonding, π-π and hydrophobic interactions....
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Thermophysical study of the binary mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide – Experimental and theoretical approach
PublicationDensities at (293.15, 298.15, 303.15 and 308.15) K, and viscosities and ultrasonic velocities at 298.15 K of binary liquid mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide have been measured over the entire range of composition at p = 0.1 MPa. From the experimental data, values of excess molar volume, excess isentropic compressibility, viscosity deviation and excess Gibbs energy...
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New matrix-free reference material for ethene in the form of optical fibres
PublicationReference materials are indispensable in the qualitycontrol and quality assurance of analytical measurements. Onenovel approach to the generation of standard gaseous mixturesof toxic, reactive, volatile, labile, and malodorous substancesinvolves thermal decomposition or rearrangement, under definedtemperature conditions, of compounds immobilized, bychemical bonding, on the surface of an appropriate carrier torelease specific amounts...
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Guided wave propagation in debonding detection in CFRP-reinforced steel plate-like structures
PublicationThe present study investigates the guided wave propagation in multilayered steel specimens reinforced with carbon fiber reinforced polymer (CFRP) through theoretical, numerical, and experimental means. The effectiveness of externally bonded reinforcement (EBR) relies heavily on the bonding quality between the CFRP and the substrate. Premature debonding, a prevalent and hazardous defect, can arise from suboptimal manufacturing processes,...
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Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String
PublicationA new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained models was checked via standard...
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Unprecedented Adhesive Performance of Propylene-Based Hydroxyl Functionalized Terpolymers
PublicationThe synthesis of hydroxyl functionalized propylene-based terpolymers and their performance as hot melt adhesives were investigated. The products comprise uniformly distributed butyl and 4-hydroxyl-butyl branches along the polypropylene backbone. Despite the low hydroxyl-functionality level of ≤ 0.5 mol%, hydroxyl functionalized terpolymers show formidable adhesion to aluminum and steel providing an adhesive strength exceeding 16...
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Simultaneous removal of heavy metals and dyes in water using a MgO-coated Fe3O4 nanocomposite: Role of micro-mixing effect induced by bubble generation
PublicationThis study focused on the development of a nano-adsorbent for contaminant removal without the use of any external energy. An eco-friendly Fe3O4@MgO core-shell nanocomposite was synthesized and tested for the removal of a heavy metal, lead (Pb2+) and a dye, rhodamine B (RhB). The addition of H2O2 into the system enabled the self-mixing of the aqueous solution containing Fe3O4@MgO through the generation of bubbles. This system showed...
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Further development of the poroelastic road surface within the new Polish project SEPOR
PublicationRoad surfaces have a direct impact on noise generated by rolling tyres, the main and dominant source of noise of moving vehicles. Road surface texture, porosity and stiffness/elasticity govern the pavement contribution to tyre/road noise the most. An experimental PoroElastic Road Surface (PERS) is a wearing course with a high content of interconnected voids (pores) and with an elastic behavior due to the use of small particles...
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Novel Functionalization of Boron-Doped Diamond by Microwave Pulsed-Plasma Polymerized Allylamine Film
PublicationWe report the novel modification of a hydrogen-terminated polycrystalline boron-doped electrode with a microwave pulsed-plasma polymerized allylamine. Boron-doped diamond (BDD) was coated with a very thin layer of adherent cross-linked, pinhole- and additive-free allylamine plasma polymer (PPAAm) resistant to hydrolysis and delamination and characterized by a high density of positively charged amino groups. The pulsed microwave...
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Design and numerical testing of 5-box gfrp shell footbridge
PublicationThe paper formulates new design conditions for composite footbridges, taking into account the material and structural specificity of these objects, i.e. the strength condition, the serviceability condition and the frequency condition. A GFRP composite footbridge labelled with CFB2 code has been designed, with the original superstructure in the form of an opened-closed 5-box girder. The foot and cycle track bridge is simply supported,...
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Role of nitrogen in evolution of sp2/sp3 bonding and optical band gap in hydrogenated carbon nitride
PublicationDrastic changes in the bonding are found in amorphous hydrogenated carbon nitride (a-CNx:H) film as a function of nitrogen concentration (or N/C ratio). The total C-sp3 fraction and hardness shows a sharp decrease (at N/C = 0.40) whereas optical band gap and resistivity shows a gradual increase as nitrogen concentration increases from 0.07 to 0.58. Raman spectrum of a-CNx:H film is fitted with both Gaussian (integrated intensity...
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Diagnostics and monitoring of the longest span extradosed bridge in Europe
PublicationThe article presents complex diagnostic procedures applied for the purpose of behavior analysis of the extradosed bridge with the longest span in Europe that was built in 2018 in Poland. The system of health monitoring was used to: register internal forces in temporary supports, monitor concrete bonding, perform in situ diagnostics and operation tests. The bridge is a continuous four-span structure with spans theoretical lengths...
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Experimental study on polymer mass used to repair damaged structures
PublicationA new method of repairing damaged structures by injecting the cracks with specially designed polymer mass (flexible two-component grout based on polyurethane resin) has been recently proposed. The technique is mainly dedicated to damaged masonries, especially historical structures where minimum intervention is permitted. The cracks are filled with the special injection, forming the flexible joints bonding the disrupted structural...
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Novel complexes possessing Hg–(Cl, Br, I)⋯O=C halogen bonding and unusual Hg₂S₂(Br/I)₄ kernel. The usefulness of τ₄′ structural parameter
PublicationOne mononuclear and two binuclear Hg(II) complexes have been synthesized and characterized by X-ray diffraction, ATR IR and Hirshfeld surface analysis. Single-crystal X-ray diffraction showed that binuclear compounds are centrosymmetric and isostructural. All complexes form bifurcated intermolecular N–H···O hydrogen bonds that contribute to a formation of the centrosymmetric dimers. In binuclear complexes, sulfur atoms of thiourea...
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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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Deep eutectic solvents – based green absorbents for effective volatile organochlorine compounds removal from biogas
PublicationVolatile organochlorine compounds (VOXs) presented in biogas can cause many technological and environmental problems. During the combustion of biogas containing VOXs, the corrosion of installation, as well as the formation of toxic by-products (polyhalogenated dioxins and furans) and further emission to the atmosphere, may occur. Therefore, in this study, a new procedure based on physical absorption was developed. In order to meet...
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Effect of Tool Positioning Factors on the Strength of Dissimilar Friction Stir Welded Joints of AA7075-T6 and AA6061-T6
PublicationFriction Stir Welding (FSW) is a solid-state bonding technique. There are many direct and indirect factors affecting the mechanical and microstructural properties of the FSW joints. Tool offset, tilt angle, and plunge depth are determinative tool positioning in the FSW process. Investigating the effect of these factors simultaneously with other parameters such as process speeds (rotational speed and translational speed) and tool...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublicationIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...
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Effective assessment of biopolymer-based multifunctional sorbents for the remediation of environmentally hazardous contaminants from aqueous solutions
PublicationPersistent contaminants in wastewater effluent pose a significant threat to aquatic life and are one of the most significant environmental concerns of our time. Although there are a variety of traditional methods available in wastewater treatment, including adsorption, coagulation, flocculation, ion exchange, membrane filtration, co-precipitation and solvent extraction, none of these have been found to be significantly cost-effective...
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Direct amination of boron-doped diamond by plasma polymerized allylamine film
PublicationA novel microwave pulsed-plasma based method for the modification of the hydrogen-terminated polycrystalline boron-doped diamond (BDD) with a thin film of polymerized allylamine (PPAAm) is reported. A modified BDD surface is resistant to hydrolysis and delamination and is characterized by a high density of positively charged amino groups. Pulsed microwave plasma was applied to improve the degree of cross-linking and bonding of...
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Chromatographic behavior of a new hybrid type RP material containing silica bonded 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene
PublicationA novel 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene-bonded silica gel stationary phase (CalixPrCN) was prepared and it's structure was confirmed by ATR-FTIR spectroscopy and elemental analysis. The CalixPrCN phase was characterized in terms of their surface coverage, hydrophobic selectivity, aromatic selectivity, shape selectivity, hydrogen bonding capacity, residue metal content, and silanol...
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Monomeric Triphosphinoboranes: Intramolecular Lewis Acid–Base Interactions between Boron and Phosphorus Atoms
PublicationHerein, we present the synthesis of the first fully characterized monomeric triphosphinoboranes. The simple reaction of boron tribromide with three equivalents of bulky lithium phosphide tBu2PLi yielded triphosphinoborane (tBu2P)3B. Triphosphinoboranes with diversified phosphanyl substituents were obtained via a two-step reaction, in which isolable bromodiphosphinoborane (tBu2P)2BBr is first formed and then reacts with one equivalent...
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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublicationAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Publication1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublicationWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Highly Dissipative Materials for Damage Protection against Earthquake-Induced Structural Pounding
PublicationIt is a common situation that seismic excitations may lead to collisions between adjacent civil engineering structures. This phenomenon, called earthquake-induced structural pounding, may result in serious damage or even the total collapse of the colliding structures. Filling the gap between two buildings erected close to one another by using visco-elastic materials can be considered to be one of the most effective methods to avoid...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Microcrack monitoring and fracture evolution of polyolefin and steel fibre concrete beams using integrated acoustic emission and digital image correlation techniques
PublicationThe use of polymer and steel fibres in plain concrete appears to be an excellent solution for limiting crack propagation and improving the post-ductility performance of concrete structures. Based on this premise, this study investigated the fracture evolution of polyolefin fibre-reinforced concrete (PFRC) and steel fibre-reinforced concrete (SFRC) specimens through the integrated application of two diagnostic techniques, acoustic...
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Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublicationWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublicationA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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Influence of Asphalt Binder on the Compactability of Asphalt Mixtures Using Locking Point
PublicationCompaction is an important process for the asphalt mixture service life. A properly compacted mixture is crucial for long-lasting pavement. The objective of this study was to evaluate the influence of asphalt binders on the compactability of the asphalt mixtures by utilizing the concept of the locking point. To achieve this objective, two compaction methods (impact and gyration), different temperatures and asphalt content, and...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublicationTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Ruthenium(II) and Iridium(III) Complexes as Tested Materials for New Anticancer Agents
PublicationThe oncological use of cisplatin is hindered by its severe side eects and a very important resistance problem. To overcome these problems, scientists have attempted to design new generation transition-metal anticancer complexes. In this study, we present new complexes, ruthenium(II) [(6-p-cymene)RuCl(py2CO)]PF6 (1), iridium(III) [(5-Cp)IrCl(py2CO)]PF6 (2), and NH4[IrCl4(py2CO)]H2O (3), based on di-2-pyridylketone (py2CO). The prepared...
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Guided waves for nondestructive diagnostics of embedded waveguides
PublicationThe thesis concentrates on comprehensive theoretical, numerical and experimental analysis of guided wave propagation in bars embedded in concrete or mortar. The investigations are focused on a particular type of objects representing a laboratory model of a ground anchor. Complex description of wave propagation phenomena in partially embedded bars is given and its application in...
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Fracture in Asymmetric Bonded Joints
PublicationAdhesion was studied in asymmetric bonded joints using fracture mechanics tests. The asymmetric bonded joints consist of two different type and/or thickness materials bonded by an adhesive. Mentions of asymmetric bonded joint tests employed so far are rare in the literature. They are imperfect and therefore are not standardized. Accordingly three new tests were introduced in this work to study bonded joints. The new metrological...
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Spatial and vertical distribution analysis of heavy metals in urban retention tanks sediments: a case study of Strzyza Stream
PublicationConcentrations of seven heavy metals (HMs): Zn, Cu, Pb, Cd, Ni, Cr, and Fe in core samples of bottom sediments from four retention tanks (RTs) located along the Strzyza Stream in northern Poland (Gdansk) were measured to obtain a general view of sediment quality. The recognition of contamination and potential environmental impacts is the main aim of this paper. A total of 96 sediment samples were collected from eight sampling sites...
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Effect of temperature and composition on physical properties of deep eutectic solvents based on 2-(methylamino)ethanol – measurement and prediction
PublicationNovel deep eutectic solvents were synthesized using 2-(methylamino)ethanol as hydrogen bond donor with tetrabutylammonium bromide or tetrabutylammonium chloride or tetraethylammonium chloride as hydrogen bond acceptors. Mixtures were prepared at different molar ratios of 1:6, 1:8 and 1:10 salt to alkanolamine and then Fourier Transform Infrared Spectroscopy measurements were performed to confirm hydrogen bonds interactions between...
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The use of Preston equation to determine material removal during lap-grinding with electroplated CBN tools
PublicationGrinding executed in a lapping configuration is an alternative finishing process benefiting from both grinding and free-abrasive machining, while minimizing the heat effect impact. Electroplated tools can be effectively used in different abrasive processes, including high-speed grinding, however, the assessment of machining performance over time is a key factor in their correct use to achieve satisfactory technological results....
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Effect of slag coal ash and foamed glass on the mechanical properties of two-stage concrete
PublicationTwo-stage concrete (TSC) is known by various names such as colcrete, Polcrete, preplaced aggregate concrete and prepacked concrete. It is different from traditional concrete in two fundamental ways, namely method of construction and mix proportion. Two-stage concrete (TSC) is defined as firstly, coarse aggregates are placed into the formwork and grout is applied to fill in the between coarse aggregate particles voids. Secondly,...
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Superconductivity–Electron Count Relationship in Heusler Phases─the Case of LiPd2Si
PublicationWe report superconductivity in the full Heusler compound LiPd2Si (space group Fm3̅m, No. 225) at a critical temperature of Tc = 1.3 K and a normalized heat capacity jump at Tc, ΔC/γTc = 1.1. The low-temperature isothermal magnetization curves imply type-I superconductivity, as previously observed in LiPd2Ge. We show, based on density functional theory calculations and using the molecular orbital theory approach, that while LiPd2Si...
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Szymon Królak
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