displaying 1000 best results Help
Search results for: HIGHLY IONIZED ATOM
-
Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
-
Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
-
Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
-
Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
-
Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
-
Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
-
Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
-
Nano-structured Pt embedded in acidic salts of heteropolymolybdate matrices: MS EXAFS study
PublicationA structural study of Pt nano-catalysts is presented in the paper. The innovation in the case of the considered catalytic materials resides in the use a meso-microporous inorganic matrix of heteropolyacid salt of composition X2.5H0.5YMo12O40 where X = Rb, Cs and Y = P, Si as a catalyst support. Metallic nanoparticles were created by platinum ions reduction in a hot H2/Argon stream and were mainly located into matrix pores. As the...
-
Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublicationThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
-
Magnetic-dipole-to-electric-quadrupole cross-susceptibilities for relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublicationIn this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities (χ_{M1→E2}) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge Ze. Numerical values of this susceptibility for the hydrogen atom (Z = 1) and for hydrogenic ions with 2 \leqslant Z \leqslant 137 are computed from the general analytical formula, recently derived by us (Stefanska, 2016), valid...
-
Reliable Greedy Multipoint Model-Order Reduction Techniques for Finite-Element Analysis
PublicationA new greedy multipoint model-order reduction algorithm for fast frequency-domain finite-element method simulations of electromagnetic problems is proposed. The location of the expansion points and the size of the projection basis are determined based on a rigorous error estimator. Compared to previous multipoint methods, the quality of the error estimator is significantly improved by ensuring the orthogonality of the projection...
-
Data Model Development for Security Information Sharing in Smart Grids
PublicationThe smart grid raises new security concerns which require novel solutions. It is commonly agreed that to protect the grid, the effective collaboration and information sharing between the relevant stakeholders is prerequisite. Developing a security information sharing platform for the smart grid is a new research direction which poses several challenges related to the highly distributed and heterogeneous character of the grid. In...
-
New technologies for green hydrogen activation, storage, and transportation
PublicationDeveloping new green hydrogen activation, storage, and transportation technologies is a highly complex and multidisciplinary endeavor. This challenge arises from integrating various scientific, engineering, and environmental considerations. Effective evaluation of green hydrogen technologies involves a holistic approach that considers not only the technical aspects but also economic, environmental, and social factors. These criteria...
-
Parallelization of Compute Intensive Applications into Workflows based on Services in BeesyCluster
PublicationThe paper presents an approach for modeling, optimization and execution of workflow applications based on services that incorporates both service selection and partitioning of input data for parallel processing by parallel workflow paths. A compute-intensive workflow application for parallel integration is presented. An impact of the input data partitioning on the scalability is presented. The paper shows a comparison of the theoretical...
-
Approximate Quality Criteria for Difficult Multi-Objective Optimization Problems
PublicationThis paper introduces approximate analytic quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO) procedures. We present a summary of extensive research into computing. In the performed comparative study we take into account the various approaches of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces; where some executive criteria,...
-
Approximate Quality Criteria for Difficult Multi-Objective Optimization Problems
PublicationThis paper introduces approximate analytic quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO) procedures. We present a summary of extensive research into computing. In the performed comparative study we take into account the various approaches of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces; where some executive criteria,...
-
Numerical simulation of asphalt mixtures fracture using continuum models
PublicationThe paper considers numerical models of fracture processes of semi-circular asphalt mixture specimens subjected to three-point bending. Parameter calibration of the asphalt mixture constitutive models requires advanced, complex experimental test procedures. The highly non-homogeneous material is numerically modelled by a quasicontinuum model. The computational parameters are averaged data of the components, i.e. asphalt, aggregate...
-
Security information sharing for smart grids: Developing the right data model
PublicationThe smart grid raises new security concerns which require novel solutions. It is commonly agreed that to protect the grid the effective collaboration and information sharing between the relevant stakeholders is prerequisite. Developing a security information sharing platform for the smart grid is a new research direction which poses several challenges related to the highly distributed and heterogeneous character of the grid. In...
-
Unveiling the Pool of Metallophores in Native Environments and Correlation with Their Potential Producers
PublicationFor many organisms, metallophores are essential biogenic ligands that ensure metal scavenging and acquisition from their environment. Their identification is challenging in highly organic matter rich environments like peatlands due to low solubilization and metal scarcity and high matrix complexity. In contrast to common approaches based on sample modification by spiking of metal isotope tags, we have developed a two-dimensional...
-
Semi-transparent ordered TiO2 nanostructures prepared by anodization of titanium thin films deposited onto the FTO substrate
PublicationIn a significant amount of cases, the highly ordered TiO2nanotube arrays grow through anodic oxidationof a titanium metal plate immersed in electrolyte containing fluoride ions. However, for some practicalapplications, e.g. solar cells or electrochromic windows, the semi-transparent TiO2formed directly onthe transparent, conductive substrate is very much desired. This work shows that high-quality Ti coatingcould be formed at room...
-
Adaptive Positioning Systems Based on Multiple Wireless Interfaces for Industrial IoT in Harsh Manufacturing Environments
PublicationAs the industrial sector is becoming ever more flexible in order to improve productivity, legacy interfaces for industrial applications must evolve to enhance efficiency and must adapt to achieve higher elasticity and reliability in harsh manufacturing environments. The localization of machines, sensors and workers inside the industrial premises is one of such interfaces used by many applications. Current localization-based systems...
-
The potential interaction of environmental pollutants and circadian rhythm regulations that may cause leukemia
PublicationTumor suppressor genes are highly affected during the development of leukemia, including circadian clock genes. Circadian rhythms constitute an evolutionary molecular machinery involving many genes, such as BMAL1, CLOCK, CRY1, CRY2, PER1, PER2, REV-ERBa, and RORA, for tracking time and optimizing daily life during day-night cycles and seasonal changes. For circulating blood cells many of these genes coordinate their proliferation,...
-
A facile approach to fabricate load-bearing porous polymer scaffolds for bone tissue engineering
PublicationBiodegradable porous scaffolds with oriented interconnected pores and high mechanical are load-bearing biomaterials for bone tissue engineering. Herein, we report a simple, non-toxic, and cost-effective method to fabricate high-strength porous biodegradable scaffolds, composed of a polymer matrix of polycaprolactone (PCL) and water-soluble poly (ethylene oxide) (PEO) as a sacrificial material by integrating annealing treatment,...
-
CEE Trade in Services: Value-Added Versus Gross Terms Approaches
PublicationThis article assesses the impact of the determinants of service exports in both value-added terms and gross terms for seven Central Eastern European economies in 1995–2011. The results confirm the importance of increasing labor productivity and highly skilled and medium-skilled workers in the growth of trade in services. Exports of services are also supported by linkages between domestic services, especially business services,...
-
Silica-templated three-dimensional graphene xerogels
PublicationMost porous carbons require the uniform pore size distribution therefore many approaches have been applied to template the carbon scaffolds and among them the use of silica particles is the easiest and the most effective. After discovering of graphene, the whole family of new carbon nanomaterials arose and one of the promising materials is graphene xerogel (GX) with a three-dimensional, highly porous structure. This monograph reviews...
-
Comparison of Selection Schemes in Evolutionary Method of Path Planning
PublicationThis article compares an impact of using various selection schemes on the quality of the solution for the problem of planning the path for a moving object using the evolutionary method. In study case problem of avoiding collisions at sea is analyzed. The modelled environment includes static constraints (lands, canals, etc.) and dynamic objects (moving ships). Article analyses behaviour of selection schemes in two similar environments...
-
Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds
PublicationThree imidazolium silanethiolates relevant to the active site of cysteine proteases have been synthesized and investigated by X-ray diffraction, IR spectroscopy and computational methods. As indicated by crystallographic and FT-IR data in the solid state, the transfer of proton from thiol to imidazole takes place and a thiolato-imidazolium ion pair is formed. The FT-IR spectra of crystalline imidazolium silanethiolates exhibit...
-
Small Vessel with Inboard Engine Retrofitting Concepts; Real Boat Tests, Laboratory Hybrid Drive Tests and Theoretical Studies
PublicationThe development of modern technologies and their increasing availability, as well as the falling costs of highly ecient propulsion systems and power sources, have resulted in electric or hybrid propulsions systems’ growing popularity for use on watercraft. Presented in the paper are design and lab tests of a prototype parallel hybrid propulsion system. It describes a concept of retrofitting a conventionally powered nine meter-long...
-
Intrinsic asymmetry with respect to adversary: a new feature of Bell inequalities
PublicationIt is known that the local bound of a Bell inequality is sensitive to the knowledge of the external observer about the settings statistics. Here we ask how that sensitivity depends on the structure of that knowledge. It turns out that in some cases it may happen that the local bound is much more sensitive to the adversaryʼs knowledge about the settings of one party than the other. Remarkably, there are Bell inequalities which are...
-
Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublicationShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
-
Why Are Left-Handed G-Quadruplexes Scarce?
PublicationG-quadruplexes (G4s) are nucleic acid structures crucial for the regulation of gene expression and genome maintenance. While they hold promise as nanodevice components, achieving desired G4 folds requires understanding the interplay between stability and structural properties, like helicity. Although right-handed G4 structures dominate the experimental data, the molecular basis for this preference over left-handed helicity is unclear....
-
Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublicationWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
-
Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublicationAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
-
Electronic structure of TbBa2Cu3O7
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
-
Synthesis and properties of AxV2Al20 (A = Th, U, Np, Pu) ternary actinide aluminides
PublicationPolycrystalline samples of AxV2Al20 (A = Ce, Th, U, Np, Pu; 0.7 ≤ x ≤ 1.0) actinide intermetallics were synthesized using the arc-melting method. Crystal structure studies were performed by means of powder x-ray diffraction and the Rietveld refinement method. All studied compounds crystallize in the CeCr2Al20-type structure (space group Fd-3m, no. 227) with the actinoid and Ce atom located in the oversized icosahedral cage formed...
-
Role of cholesterol in substrate recognition by -secretase
Publication-Secretase is an enzyme known to cleave multiple substrates within their transmembrane domains, with the amyloid precursor protein of Alzheimer’s Disease among the most prominent examples. The activity of -secretase strictly depends on the membrane cholesterol content, yet the mechanistic role of cholesterol in the substrate binding and cleavage remains unclear. In this work, we used all-atom molecular dynamics simulations to examine...
-
Copolymerization of Styrene and Pentadecylphenylmethacrylate (PDPMA): Synthesis, Characterization, Thermomechanical and Adhesion Properties
PublicationThe copolymerization of styrene (St) with a bioderived monomer, pentadecylphenylmethacrylate (PDPMA), via atom transfer radical polymerization (ATRP) was studied in this work.The copolymerization reactivity ratio was calculated using the composition data obtained from1HNMR spectroscopy, applying Kelen-Tudos and Finemann-Ross methods. The reactivity ratio of styrene (r1=0.93) and PDPMA (r2=0.05) suggested random copolymerization...
-
Phosphinophosphoranes: Mixed-Valent Phosphorus Compounds with Ambiphilic Properties
PublicationHerein, we present a simple synthesis of mixed-valent phosphinophosphoranes bearing three- and five-coordinate phosphorus centers. Compounds with phosphorus–phosphorus bonds were synthesized via a reaction of lithium phosphides RR′PLi with cat2PCl (cat = catecholate), whereas derivatives with methylene-linked phosphorus centers were obtained via a reaction of phosphanylmethanides RR′CH2Li with cat2PCl. The presence of accessible...
-
10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublicationThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
-
Al-DIAMOND SCHOTTKY TUNNEL DIODES WITH BARRIER HEIGHT CONTROL
PublicationFew-nanometer-thick very highly boron-doped p-type layers were fabricated at metal-semiconductor interfaces of Schottky barrier diodes formed with aluminum on polycrystalline diamond. Preliminary results show that hermionically-assisted tunneling mechanism results in lower voltage drops at forward biasing of these diodes than expected for the Al-diamond metal-semiconductor potential barrier B. The effective barrier height Bpeff...
-
A novel method of time-frequency analysis: an essential spectrogram
PublicationA novel precise method of time-frequency analysis is presented. In the algorithm, a new energy distribution is estimated by simultaneously discard or displacement of the classical spec- trogram energy. A channelized instantaneous frequency and a local group delay are used in order to replacement in the same manner as formulated by Kodera et al. [1, 2]. Additionally, new representations: a channelized instantaneous bandwidth and...