Wyszukiwarka
Filtry
wszystkich: 3342
wybranych: 2871
-
Katalog
- Publikacje 2871 wyników po odfiltrowaniu
- Czasopisma 35 wyników po odfiltrowaniu
- Konferencje 2 wyników po odfiltrowaniu
- Osoby 111 wyników po odfiltrowaniu
- Wynalazki 2 wyników po odfiltrowaniu
- Projekty 3 wyników po odfiltrowaniu
- Kursy Online 155 wyników po odfiltrowaniu
- Wydarzenia 33 wyników po odfiltrowaniu
- Dane Badawcze 130 wyników po odfiltrowaniu
Filtry wybranego katalogu
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: atom diraca
-
Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublikacjaWe 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...
-
Electronic structure of TbBa2Cu3O7
PublikacjaW 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...
-
Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublikacjaShort 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...
-
Phosphinophosphoranes: Mixed-Valent Phosphorus Compounds with Ambiphilic Properties
PublikacjaHerein, 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...
-
Modelling the optimal delivery of spare parts to vessels: Comparison of three different scenarios
Publikacja -
How Integration of a Brain-Machine Interface and Obstacle Detection System Can Improve Wheelchair Control via Movement Image
PublikacjaThis study presents a human-computer interaction combined with a brain-machine interface (BMI) and obstacle detection system for remote control of a wheeled robot through movement imagery, providing a potential solution for individuals facing challenges with conventional vehicle operation. The primary focus of this work is the classification of surface EEG signals related to mental activity when envisioning movement and deep relaxation...
-
Kriging Models for Microwave Filters
PublikacjaSurrogate modeling of microwave filters’ response is discussed. In particular, kriging is used to model either the scattering parameters of the filter or the rational representation of the filter’s characteristics. Surrogate models for these two variants of kriging are validated in solving a microwave filter optimization problem. A clear advantage of surrogate models based on the rational representation over the models based on scattering...
-
Rozwój mediów i systemów transmisyjnych.
PublikacjaPrzedstawiono rys historyczny rozwoju przewodowych technik transmisji sygnałów. Omówiono media transmisyjne: kable symetryczne i współosiowe o przewodach miedzianych oraz kable optotelekomunikacyjne ze światłowodami. Scharakteryzowano techniki transmisyjne: wielokrotne systemy analogowe FDM oraz systemy cyfrowe PCM, PDH i SDH oraz ATM.
-
Electronic and nuclear properties from the analysis of the isotope shifts in the spectral lines of lead [online]
PublikacjaW pracy dokonano analizy 24 linii widmowych atomu i jonu ołowiu, przy użyciu metody diagramów Kinga. Połączenie danych pomiarowych otrzymanych z badań fizyki jądrowej z danymi spektroskopii optycznej pozwoliło na analizę przesunięć izotopowych linii widmowych niezależnie od modelu teoretycznego. W wyniku czego, rozdzielono efekt masy od efektu objętościowego i otrzymano szereg danych spektroskopowych stanowiących bogatą bazę doświadczalną...
-
Chromogenic derivatives of new bis(phenylhydrazono-1H-tetrazol-5-yl-acetonitriles) - synthesis and properties
PublikacjaDerivatives of bis(phenylhydrazono-1H-tetrazol-5-yl-acetonitriles) with oxygen and sulphur atoms in the structure of aliphatic chains were successfully synthesised. The correlation between the ligand structure and its complexation properties was investigated by absorption spectroscopy. The formation of complexes of presented compounds with metal cations (Cu2+, Ni2+, Zn2+, Co2+, Fe2+ and Pb2+) was studied. Ligands 5-8 were additionally...
-
Warstwy funkcjonalne tlenkowych ogniw paliwowych
PublikacjaIn this paper, results describing current research on solid oxide fuel cells conducted at Gdańsk University of Technology, Faculty of Electronics, Telecommunications and Informatics are presented. The results are related to three kinds of functional layers: a thin cathode layer between the porous cathode layer and the electrolyte to improve the cathode performance, a buffer layer between the electrolyte and the cathode to slow...
-
Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublikacjaWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
-
AmiP from hyperthermophilic Thermus parvatiensis prophage is a thermoactive and ultrathermostable peptidoglycan lytic amidase
Publikacja -
Seasonal variation in accumulation of mercury in the benthic macrofauna in a temperate coastal zone (Gulf of Gdańsk)
Publikacja -
Styrofoam debris as a potential carrier of mercury within ecosystems
Publikacja -
Factors controlling benzo(a)pyrene concentration in aerosols in the urbanized coastal zone. A case study: Gdynia, Poland (Southern Baltic Sea)
Publikacja -
Acetylcholinesterase inhibitors: structure-activity relationship and kinetic studies on selected flavonoids
Publikacja -
Metabolic response of cornflower (Centaurea cyanus L.) exposed to tribenuron-methyl: one of the active substances of sulfonylurea herbicides
Publikacja -
Carbon-modified TiO2 for photocatalysis
Publikacja -
Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublikacjaAbstract 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...
-
Novel nitrogen precursors for electrochemically driven doping of titania nanotubes exhibiting enhanced photoactivity
PublikacjaNitrogen doped titania nanotubes were successfully sensitized by electrochemical method, i.e. as-anodized titania was immersed in different amine (diethyleneamine-DETA, triethyleneamine-TEA, ethylenediamine-EDA) and urea (U) solution and a constant potential was applied. The highly ordered morphology of fabricated N-TiO2 was investigated by using scanning electron microscopy. Spectroscopic techniques, i.e. UV-Vis spectroscopy,...
-
Local eigenvibration of the subsystems of large structures idealised disc-retely. W: Zagadnienia analizy modalnej konstrukcji mechanicznych. Praca zbiorowa pod red. T. Uhla. Kraków: Kated. Robotyki i Dynam. Masz. AGH**2003 s. 123-130, 2 rys. bibliogr. 4 poz. Drgania lokalne podukładów dużych struktur modelowanych dyskretnie.
PublikacjaW pracy przedstawiono metodę obliczania lokalnych drgań własnych dużych struktur. Polega ona na zastosowaniu do wyznaczania częstości i postaci drgań algorytmu jednoczesnej iteracji Jenningsa, lecz nezbędne do tego celu wektory próbne uzyskano w wyniku przekształceń macierzowych analizy modalnej. Rozwa-żania zilustrowano przykładem drgań lokalnych napędu głównego, jako podukła-du frezarki FWD32J.
-
Hebb–Wagner polarization method for determining the oxygen ion conductivity in barium cerate-zirconate
PublikacjaIn this work, the partial conductivity of oxygen ions in BaCe0.6Zr0.2Y0.2O3 was studied at different temperatures and water partial pressures. For this purpose, a modified DC Hebb–Wagner polarization method with an electrode blocking for protons and electrons was used. A new type of measuring cell as well as a suitable calculation model were proposed for the determination of partial oxygen ionic conductivity in materials with three...
-
Comparison of different extraction techniques of polychlorinated biphenyls from sediments samples.
PublikacjaIn this work, problems that may occur during determination of trace levels of polychlorinated biphenyls in sediment samples are described. Main error sources are connected with extraction of analytes prior to final determination. During model studies, polychlorinated biphenyls have been extracted from sedimentreference material (METRANAL 2) with the use of different solvents (dichloromethane, hexsane, and toluene); the process...
-
A competition between two- and three-body dissociation channels in photo-double-ionization of tetrahydro-2H-pyran and 3,4-dihydro-2H-pyran molecules
PublikacjaVarious molecules possess structures consisting of the heterocyclic rings containing oxygen atoms. These substances often play a significant role in many different fields of chemistry, medicine, and biology. Due to a specific atomic composition and bond arrangement, many of these molecules retain unique electronic properties, which may be probed by diverse spectroscopic techniques, including those utilizing synchrotron radiation....
-
Cubane Like Structure of a Silanethiol Primary Amine Assembly a Novel, Unusual Hydrogen Bond Pattern.
PublikacjaMetodą rentgenowskiej analizy strukturalnej wyznaczono struktury krystaliczne i cząsteczkowe trzech soli amoniowych: (t-BuO)3SiS(-)H3N(+)Bu-t, (i-PrO)3SiS(-)H3N(+)Bu-t i (t-BuO)3SiS(-)H3N(+)(CH2)2CH(CH3)2. Wszystkie trzy związki w ciele stałym tworzą tetramery w których atomy S i N wyznaczają w przybliżeniu naroża sześcianu. Trwałość tych agregatów, oprócz sił elektrostatycznego przyciągania, zapewnia sieć wiązań wodorowych N-H
-
The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublikacjaBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
-
Wykorzystanie chromatografii jonowej w analityce jonów cyjankowych
PublikacjaNazwa cyjanki obejmuje związki, które zawierają w swojej cząsteczce grupę –C≡N, w której atom węgla i azotu są połączone wiązaniem potrójnym. Są to trujące i niebezpieczne związki, które znalazły swoje zastosowanie w różnych dziedzinach. Cyjanki wykorzystywane są w różnych strefach działalności przemysłowej, włączając w to przemysł wydobywczy i chemiczny. Naturalnym źródłem cyjanków są rośliny m.in. maniok, migdały, fasola, siemię...
-
Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublikacjaG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
-
Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures
PublikacjaDeep eutectic solvents have quickly attracted the attention of researchers because they better meet the requirements of green chemistry and thus have the potential to replace conventional hazardous organic solvents in some areas. To better understand the nature of these mixtures, as well as expand the possibilities of their use in different industries, a detailed examination of their physical properties, such as density, viscosity,...
-
Speaker Recognition Using Convolutional Neural Network with Minimal Training Data for Smart Home Solutions
PublikacjaWith the technology advancements in smart home sector, voice control and automation are key components that can make a real difference in people's lives. The voice recognition technology market continues to involve rapidly as almost all smart home devices are providing speaker recognition capability today. However, most of them provide cloud-based solutions or use very deep Neural Networks for speaker recognition task, which are...
-
DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublikacjaIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
-
Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines
PublikacjaThiophosphinoylation of N-methyl p-substituted benzohydroxamic acids using disulfanes (method A) or diphenylphosphinothioyl chloride (method B) provides only one conformer of the respective O-phosphothioyl derivative (Xray and NMR analysis). Undergoing the P-transamidoxylation reaction is an evidence of the reversibility of thiophosphinoylation. Only those products containing strong EWG substituents in the aroyl residue or bulky...
-
Some remarks on the Euler ring U(G)
PublikacjaNiech G będzie zwartą grupą Liego i niech U(G) oznacza pierściń Eulera G skonstruoawany przez tom Diecka w [5,6]. Główny wynikpracy (Twierdzenie 4.1) opisuje homomorfizm pierścienia U(SO(3)) w pierścień U(SO(2))indukowany przez włożenie grupy SO(2) w grupę SO(3).
-
Ts2631 Endolysin from the Extremophilic Thermus scotoductus Bacteriophage vB_Tsc2631 as an Antimicrobial Agent against Gram-Negative Multidrug-Resistant Bacteria
Publikacja -
Ts2631 Endolysin from the Extremophilic Thermus scotoductus Bacteriophage vB_Tsc2631 as an Antimicrobial Agent against Gram-Negative Multidrug-Resistant Bacteria
Publikacja -
Calculation of adiabatic potentials of Li2
PublikacjaInformujemy o adiabatycznych krzywych energii potencjalnej cząsteczki litu. Nasze krzywe są stabelowane według odległości międzyatomowej od 3,2 a0 do 88a0. Porównujemy nasze wyniki teoretyczne z wynikami obliczonymi przez innych autorów oraz krzywymi energii potencjalnej wyprowadzonymi z eksperymentów. W naszym podejściu używamy metody konfiguracji wzajemnego oddziaływania, gdzie tylko elektrony walencyjne atomu Li są traktowane...
-
Studies on 16-membered azothia-and azoxythiacrown ethers as ion carriers in ion selective membranes.
Publikacja16-członowe azo iazoksy korony zawierające w makropierścieniu atomy siarki były badane jako nośniki jonów w jonoselektywnych elektrodach membranowych. Związki te badane były pod kątem kompleksowania metali I i II grupy układu okresowego oraz metali ciężkich i przejściowych. Wyznaczone zostały stałe trwałości kompleksów azokoron z wybranymi kationami za pomocą metody sandwiczowej. W wyniku badań potwierdzono tworzenie się silnych...
-
Substituent effects on ^15N NMR chemical shifts in selected N-alkylthiohydroxamic acids. A comparative study
PublikacjaNa podstawie widm 15N NMR przeanalizowano wpływy podstawników wybranych kwasów tiohydroksamowych na przesunięcia chemiczne N-15. Analiza porównawcza z przesunięciami chemicznymi strukturalnie podobnych amidów, tioamidów i kwasów hydroksamowych pozwoliła na stwierdzenie, że nie zatłoczenie steryczne a grupa N-OH jest odpowiedzialna za osłabienie efektów odsłaniających zarówno podstawników bezpośrednio związanych z atomem azotu jak...
-
237Np Mössbauer effect study on NpFeAsO
PublikacjaWe report 237Np Mössbauer measurements on NpFeAsO. The Np atoms were found to occupy only one crystallographic site. The value of the isomer shift (δ ∼ 9.1 mm s−1 versus NpAl2) indicates a 5f4 electronic configuration (Np3+ ions). The magnetic ordering of the Np sublattice below 60 K is established and the saturated ordered magnetic moment is determined to be 1.73μB at 3.6 K. The unique set of hyperfine parameters exclude a modulated...
-
Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis 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...
-
The accretion of the new ice layer on the surface of hexagonal ice crystal and the influence of the local electric field on this process
PublikacjaThe process of creation of a new layer of ice on the basal plane and on the prism plane of a hexagonal ice crystal is analyzed. It is demonstrated that the ordering of water molecules in the already existing crystal affects the freezing. On the basal plane, when the orientations of water molecules in the ice block are random, the arrangement of the new layer in a cubic manner is observed more frequently — approximately 1.7 times...
-
Eigenchannel method in quantum potential scattering.
PublikacjaUogólniono metodę fal cząstkowych na przypadek kwantowego rozpraszania na dowolnym potencjale krótkozasięgowym. Zaprezentowano formalizm ogólny oraz jego zastosowania do cząstek Schrodingera i Duraca.
-
Modyfikowane materiały węglowe do efektywnego usuwania jonów metali ciężkich z wody.
PublikacjaSpośród wielu zanieczyszczeń przedostających się do wód szczególnie niebezpieczną grupę stanowią metale ciężkie, takie jak: rtęć, ołów i inne. Problemem jest nie tylko ich toksyczność, ale także trwały charakter zanieczyszczeń oraz zdolność do akumulowania się w organizmach. Już niewielkie stężenia metali ciężkich mogą powodować nieodwracalne uszkodzenia organizmu, dlatego konieczne jest poszukiwanie skutecznych metod ich usuwania. Jednym...
-
In vivo study on borophene nanoflakes interaction with Tenebrio molitor beetle: viability of hemocytes and short-term immunity effect
Publikacja -
The impact of declining oxygen conditions on pyrite accumulation in shelf sediments (Baltic Sea)
Publikacja -
The Impact of Dredging Deep Pits on Organic Matter Decomposition in Sediments
Publikacja -
TOTAL DOMINATION MULTISUBDIVISION NUMBER OF A GRAPH
PublikacjaThe domination multisubdivision number of a nonempty graph G was defined in [3] as the minimum positive integer k such that there exists an edge which must be subdivided k times to increase the domination number of G. Similarly we define the total domination multisubdivision number msd_t (G) of a graph G and we show that for any connected graph G of order at least two, msd_t (G) ≤ 3. We show that for trees the total domination...
-
Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublikacjaThe multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid dispersions collection used...
-
Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublikacjaSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...