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Search results for: CLASS AB AMPLIFIERS
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Reactions of parylenes with double bonds: An ab initio study
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Ab initioheat capacity and atomic temperature factors of chalcopyrites
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Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Ab-initio study of electrical and optical properties of allylamine
PublicationThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
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Study on Strategy in University Laboratory Class Teaching
PublicationLaboratory teaching is a critical way to ensure the effective input of techniques in engineering learning. Laboratory teaching not only contributes to improving course quality but also helps enrich comprehensive engineering application ability. However, there are some typical problems in current university laboratory teaching, such as rigid and isolated course design, outdated contents and materials, and not encouraging innovation...
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Green function diagonal for a class of heat equations
PublicationA construction of the heat kernel diagonal is considered as element of generalized zeta function theory, which gradient at the origin defines determinant of a differential operator in a technique for regularizing quadratic path integral. Some classes of explicit expressions of the Green function in the case of finite-gap potential coefficient of the heat equation are constructed. An algorithm and program for Mathematica are presented...
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Approximative sequences and almost homoclinic solutions for a class of second order perturbed Hamiltonian systems
PublicationIn this work we will consider a class of second order perturbed Hamiltonian systems with a superquadratic growth condition on a time periodic potential and a small aperiodic forcing term. To get an almost homoclinic solution we approximate the original system by time periodic ones with larger and larger time periods. These approximative systems admit periodic solutions, and an almost homoclinic solution for the original system...
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ANYTIME POLYNOMIAL HEURISTIC ALGORITHM FOR PARTITIONING GROUPS OF DATA WITH PRESERVING CLASS PROPORTIONS FOR CROSS-VALIDATION
PublicationThe article describes a problem of splitting data for k-fold cross-validation, where class proportions must be preserved, with additional constraint that data is divided into groups that cannot be split into different cross-validation sets. This problem often occurs in e.g. medical data processing, where data samples from one patient must be included in the same cross-validation set. As this problem is NP-complete, a heuristic...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Analiza i wizualizacja danych - edycja AB-6
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International Labor and Working Class History
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Cationic and anionic daughters of AlOH and GaOH. An ab initio study
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Dynamical properties of pnictide ZnSnP2 from ab initio calculations
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Heteroclinic solutions for a class of the second order Hamiltonian systems
PublicationW pracy dowodzi się istnienia rozwiązań heteroklicznicznych dla pewnej klasy równań różniczkowych zwyczajnych drugiego rzędu typu hamiltonowskiego.
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Double-Headed Cationic Lipopeptides: An Emerging Class of Antimicrobials
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Modelling method for a class of distributed-lumped parameter systems
PublicationThe paper presents an alternative approach for modelling and order reduction of continuous system. The proposed methodology combines application of two methods: the modal decomposition method and the rigid finite element method. The given continuous structure is divided into 1D continuous substructures. For each 1D substructure modal decomposition and reduction procedure is applied. Interactions between substructures are described...
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The circular chromatic index of some class 2 graphs
PublicationW artykule został wyznaczony cyrkularny indeks chromatyczny dla dwóch rodzin grafów klasy 2. Co więcej, podano nie trywialne oszacowania tego parametru dla snarków Isaacsa i Goldberga. Na koniec artykułu rozważana jest złożoność obliczeniowa problemów związanych z cyrkularnym kolorowaniem krawędzi.
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Biodetoriation of Mater_Bi Y Class in compost with sewage sludge.
PublicationPrzedmiotem badań była mieszanina skrobi termoplastycznej z pochodną celulozy produkowana przez firmę Novamont pod nazwą handlową Mater Bi Y. Próbki o wymiarach 1,7 x 8 X 0,1 cm umieszczano w kompoście naturalnym z oczyszczalni ścieków w Gdyni. Badania po 4-ch miesiącach wykazały 96% ubytku wagi, co oznacza powolniejszą degradację w porównaniu do testów standardowych stosowanych przez firmę Novamont.
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Homoclinic solutions for a class of the second order Hamiltonian systems
PublicationW niniejszej pracy badamy istnienie orbit homoklinicznych dlaukładu Hamiltonowskiego drugiego rzędu: q^{..} + V_{q}(t,q) = f(t), gdzie V z iloczynu kartezjańskiego R x R^{n} do R jest postaciV(t,q) = -K(t,q) + W(t,q). Zakładamy, ze V jest T-okresowe ze względuna zmienną t, K spełnia tzw. ''pinching'' warunek, W jest superliniowew nieskończoności, a norma f w L^{2} jest wystarczająco mała.Orbitę homokliniczną takiego układu znajdujemy...
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Intra-subject class-incremental deep learning approach for EEG-based imagined speech recognition
PublicationBrain–computer interfaces (BCIs) aim to decode brain signals and transform them into commands for device operation. The present study aimed to decode the brain activity during imagined speech. The BCI must identify imagined words within a given vocabulary and thus perform the requested action. A possible scenario when using this approach is the gradual addition of new words to the vocabulary using incremental learning methods....
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The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA
Open Research DataIn this dataset, the ab initio calculations of the electronic structure and the magnetic properties are discussed in the context of the experimental data for the Ho–EDTA complex. In the calculations different models of the cluster have been applied to examine the influence of various parts of the environment of the Ho(III)-EDTA complex on its properties....
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublicationThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Also, the photoabsorption cross sections...
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Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublicationThe high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured...
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Non-ionic and zwitterionic forms of neutral arginine – an ab initio study
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Negative Ion Formation in Sodium Chloride TrimerAn ab Initio Study
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Ab initio and nuclear inelastic scattering studies of Fe3Si/GaAs heterostructures
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Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublicationPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Homoclinic and Heteroclinic Orbits for a Class of Singular Planar Newtonian Systems
PublicationThe study of existence and multiplicity of solutions of differential equations possessing a variational nature is a problem of great meaning since most of them derives from mechanics and physics. In particular, this relates to Hamiltonian systems including Newtonian ones. During the past thirty years there has been a great deal of progress in the use of variational methods to find periodic, homoclinic and heteroclinic solutions...
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Novel Class of Proton Conducting Materials—High Entropy Oxides
PublicationHere, for the first time, we present data on proton conductivity of high-entropy, single-phase perovskites. The BaZr0.2Sn0.2Ti0.2Hf0.2Ce0.2O3−δ, BaZr0.2Sn0.2Ti0.2Hf0.2Y0.2O3−δ, BaZr1/7Sn1/7Ti1/7Hf1/7Ce1/7Nb1/7Y1/7O3−δ, and BaZr0.15Sn0.15Ti0.15Hf0.15Ce0.15Nb0.15Y0.10O3−δ single-phase perovskites were synthesized. Before electrical measurements, materials were characterized using X-ray diffraction (XRD), scanning electron microscopy...
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Levels of 13 multi-class pesticide residues in Polish honeys determined by LC-ESI-MS/MS
PublicationLevels of 13 pesticides in 40 honey samples form Poland are reported. A rapid and sensitive method was developed for the LC-ESI-MS/MS determination of multi-class pesticide residues in honey samples. Liquid-liquid extraction (LLE) on a diatomaceous earth support (requiring the use of small amounts of organic solvent), followed by chromatographic separation on a C18 column and gradient elution were employed. The method quantifies...
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Reducing the number of periodic points in the smooth homotopy class of a self-map of a simply-connected manifold with periodic sequence of Lefschetz numbers
PublicationLet f be a smooth self-map of an m-dimensional (m >3) closed connected and simply-connected manifold such that the sequence of the Lefschetz num- bers of its iterations is periodic. For a fixed natural r we wish to minimize, in the smooth homotopy class, the number of periodic points with periods less than or equal to r. The resulting number is given by a topological invariant J[f] which is defned in combinatorial terms and is...
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An ab initio study on BeX3− superhalogen anions (X = F, Cl, Br)
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Ab initio studies of phonons in MgO by the direct method including LO mode
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
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Labor-Studies in Working-Class History of the Americas
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Homoclinic orbits for a class of singular second order Hamiltonian systems in R3
PublicationW niniejszym artykule rozważamy autonomiczny układ Hamiltonowski w 3-wymiarowej przestrzeni euklidesowej, z potencjałem osiągającym maksimum globalne właściwe równe zero w początku układu współrzędnych i mającym za zbiór punktów osobliwych prostą, która nie przechodzi przez początek układu. Przy założeniu, że potencjał spełnia pewien warunek zwartości w nieskończoności i warunek Gordona w otoczeniu prostej punktów osobliwych, stosując...
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An approximative scheme of finding almost homoclinic solutions for a class of Newtonian systems
PublicationW niniejszej pracy badamy istnienie rozwiązań prawie homoklinicznych (ang. almost homoclinic solutions) dla pewnej klasy układów Newtona. Rozwiązanie prawie homokliniczne otrzymujemy jako granicę ciągu rozwiązań okresowych dla pewnego ciągu równań różniczkowych.
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New class of quaternary ammonium salts, derivatives of methyl D-glucopyranosides.
PublicationReakcja zasad azotowych z 6-O-p-tozylo-alfa-D-glukopiranozydem metylu lub 6-O-tozylo-beta-D-glukopiranozydem metylu (prowadzona w skali mikro) dając odpowiednie sole amoniowe. Jako zasady azotowe użyto pirydyny, 2-metylopirydyny i trimetyloaminy. Produkty zostały przebadane przy użyciu spektroskopii 1H, 13C NMR, spektroskopii mas oraz analizy elementarnej a budowa jednego z nich została dodatkowo potwierdzona za pomocą rentgenowskiej...
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Homoclinic orbits for a class of singular second order Hamiltonian systems in ℝ3
PublicationWe consider a conservative second order Hamiltonian system \ddot{q}+ ∇V(q)=0 in R3 with a potential V having a global maximum at the origin and a line l ∩ {0} = ∅ as a set of singular points. Under a certain compactness condition on V at infinity and a strong force condition at singular points we study, by the use of variational methods and geometrical arguments, the existence of homoclinic solutions of the system.
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Deep Features Class Activation Map for Thermal Face Detection and Tracking
PublicationRecently, capabilities of many computer vision tasks have significantly improved due to advances in Convolutional Neural Networks. In our research, we demonstrate that it can be also used for face detection from low resolution thermal images, acquired with a portable camera. The physical size of the camera used in our research allows for embedding it in a wearable device or indoor remote monitoring solution for elderly and disabled...
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Analysis and design improvement of high class roads’ arched sections in Poland
PublicationAlthough Polish road network standards, in particular higher classes of roads are improving dynamically the number of fatalities on the network is still higher that EU’s average. Ensuring road safety and high maintaining standards is a complex issue and one that poses a major challenge for all road authorities. Road accidents at high speed roads characterize specially serious material and social consequences, thus research into...
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Orunia UPDATE AB&MSŁ&MR&ŁB
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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublicationThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator...
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TspGWI, a thermophilic class-IIS restriction endonuclease from Thermus sp.,recognizes novel asymmetric sequence 5´-ACGGA(N11/9)-3
PublicationA novel prototype class-IIS restriction endonuclease, TspGWI, was isolated from the thermophilic bacterium Thermus sp. GW. The recognition sequence and cleavage positions have been established: TspGWI recognizes the non-palindromic 5-bp sequence 5′-ACGGA-3′ and cleaves the DNA 11 and 9 nt downstream in the top and bottom strand, respectively. In addition, an accompanying endonuclease, TspGWII, an isoschizomer of Pst I, was found...
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Valence and ionic lowest-lying electronic states of small esters studied by high resolution vacuum ultraviolet photoabsorption, photoelectron spectroscopy and ab initio calculations
PublicationEsters are an important class of oxygenated volatile organic compounds used in food flavorings, perfumes and other cosmetic products. They are present in fruits and pheromones and are emitted to the atmosphere naturally. Esters are also formed in the atmosphere as a product of the oxidation of ethers. Some of them form poly-molecule chains and are used in plastics. Phosphoesters form DNA backbone, while nitroesters are known for...
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Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations
PublicationThe highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Excess Electron Attachment to Disulfide-Bridged l,l-Cystine. An ab Initio Study
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