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Wyniki wyszukiwania dla: MULTICONFIGURATION DIRAC-HARTREE-FOCK
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Magnetic-field-induced electric quadrupole moments for relativistic hydrogenlike atoms: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaWe consider a Dirac one-electron atom placed in a weak, static, uniform magnetic field. We show that, to the first order in the strength of the external field, the only electric multipole moments, which are induced by the perturbation in the atom, are those of an even order. Using the Sturmian expansion of the generalized Dirac-Coulomb Green function we derive a closed-form expression for the electric quadrupole moment induced...
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Application of the J-matrix method to multichannel scattering
PublikacjaIn this contribution we describe the multichannel extension to the nonrelativistic J-matrix method, and present differential cross sections for scattering of slow electrons from Argon atoms. Nonrelativistic phase shifts, then the S-matrix and the cross sections have been calculated using newly developed Fortran code, JMATRIX-MULTI.We applied the model Hartree-Fock potential as the scattering potential, which was truncated in the...
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Modeling of a rock fall using the discrete element method and study of the seismic signal
PublikacjaW artykule przedstawiono opis fal sejsmicznych, zastosowanie dyskretnej metody elementów do opisu obrywu skalnego, opis programów obliczeniowych oraz obliczenia numeryczne wg. podanych programów obliczeniowych.
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Modeling of a rock fall using the discrete element method and study of the seismic signal
PublikacjaMechanizm dużego spadającego bloku skalnego lub lawiny pozostaje nadal słabo rozpoznany zarówno w zakresie pęknięć jak i procesów propagacji. Jedynie ilościowe dane, które aktualnie są mierzone i uchwytne podczas spadania skały, zarejestrowane są jako sejsmiczne sygnały przez szereg sejsmografów. Właściwości sygnału (amplituda, trwanie, częstotliwość) są wyraźnie powiązane z cechami spadania (masa, wysokość spadania, odległość...
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Seven Different Lighting Conditions in Photogrammetric Studies of a 3D Urban Mock-Up
PublikacjaOne of the most important elements during photogrammetric studies is the appropriate lighting of the object or area under investigation. Nevertheless, the concept of “adequate lighting” is relative. Therefore, we have attempted, based on experimental proof of concept (technology readiness level—TRL3), to verify the impact of various types of lighting emitted by LED light sources for scene illumination and their direct influence...
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Modelling and Measurement of Folk Guitar: Truss Rod and Strings in Numerical Analysis of Tone
PublikacjaThe study makes an attempt to model a complete vibrating guitar including its non-linear features, specifically the tension-compression of truss rod and tension of strings. The purpose of such a model is to examine the influence of design parameters on tone. Most experimental studies are flawed by uncertainties introduced by materials and assembly of an instrument. Since numerical modelling of instruments allows for deterministic...
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A comparative analysis of numerically simulated and experimentally measured static responses of a floating dock
PublikacjaTwo numerical methods, dynamic and static analyses, are proposed to calculate the static responses of a floating dock under different ballast water distributions. Model-scale experimental tests were conducted to compare with these numerical methods. The dynamic analysis includes a 6-degree-of-freedom (6-DOF) model, a hydrostatic force model and a hydrodynamic force model to simulate the dock's freely floating processes. The dock's...
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Stark-induced magnetic anapole moment in the ground state of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaZnaleziono magnetyczny moment anapolowy indukowany w stanie podstawowym relatywistycznego atomu jednoelektronowego przez zewnętrzne stałe, słabe, jednorodne pole elektryczne. Podano wyrażenie analityczne dla polaryzowalności anapolowej takiego atomu. Obliczenia wykonano, stosując rozwinięcie sturmowskie uogólnionej funkcji Greena-Diraca-Coulomba.
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Gordon decomposition of the static dipole polarizability of the relativistic hydrogen-like atom: application of the Sturmian expansion of the first-order Dirac-Coulomb Green function.
PublikacjaWyprowadzono analityczne wyrażenie dla statycznej polaryzowalności dipolowej relatywistycznego atomu jednoelektronowego w stanie podstawowym. Dokonano rozkładu Gordona polaryzowalności. Pokazano, że polaryzowalność ma charakter czysto konwekcyjny.
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The DraC usher in Dr fimbriae biogenesis of uropathogenic E. coli Dr+ strains
PublikacjaBiogeneza fimbrii Dr kodowanych przez operon dra uropatogennych szczepów Escherichia coli (infekcje górnych dróg moczowych) odbywa się na bazie zakonserwowanego systemu sekrecji typu chaperone-usher. Funkcjonowanie powyższego systemu sekrecji opiera się na dwóch komponentach białkowych, periplazmatycznym chaperonie DraB i zewnątrzbłonowym kanale DraC. Białko DraB kontroluje proces składania podjednostek fimbrialnych DraE, natomiast...
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Influence of Rock Dust Additives as Fine Aggregate Replacement on Properties of Cement Composites—A Review
PublikacjaConcrete production consumes enormous amounts of fossil fuels, raw materials, and is energy intensive. Therefore, scientific research is being conducted worldwide regarding the possibility of using by-products in the production of concrete. The objective is not only to identify substitutes for cement clinker, but also to identify materials that can be used as aggregate in mortar and concrete productions. Among the potential alternative...
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A design proposal of driving system for roof segments and gantry crane of ecological floating dock
PublikacjaW pracy przedstawiono propozycję napędu segmentów przesuwnego zadaszenia oraz suwnicy ekologicznego doku pływającego. Proponowany układ napędowy oparto na zastosowaniu elektrycznych silników asynchronicznych z zewnętrznym sterowaniem częstotliwościowym prędkości obrotowej.
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Metody operatorów DtN i NtD dla stanów związanych równań Schroedingera i Diraca
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Elektryczne i magnetyczne statyczne podatności multipolowe jednoelektronowego atomu Diraca w stanie podstawowym
PublikacjaW rozprawie rozważono relatywistyczny atom jednoelektronowy w stanie podstawowym umieszczony w statycznym multipolowym polu elektrycznym i magnetycznym. Wykorzystano rachunek zaburzeń, wraz z rozwinięciem sturmowskim uogólnionej funkcji Greena-Diraca-Coulomba [R. Szmytkowski, JPhys. B 30 (1997) 825; errata 30 (1997) 2747], co umożliwiło wyznaczenie analitycznych wyrażeń dla podatności multipolowych pól dalekich i pól bliskich....
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublikacjaThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Electric-field-induced magnetic quadrupole moment in the ground state of the relativistic hydrogenlike atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaStosując rozwinięcie sturmowskie uogólnionej funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla magnetycznego momentu kwadrupolowego, indukowanego przez zewnętrzne słabe, stałe, jednorodne pole elektryczne w stanie podstawowym relatywistycznego atomujednoelektronowego.
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Electric and magnetic dipole shielding constans for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla stałych ekranowania elektrycznego i magnetycznego relatywistycznego atomu wodoropodobnego w stanie podstawowym.
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Relationships and bioaccumulation of chemical elements in the Baikal seal (Phoca sibirica)
PublikacjaOznaczono stężenia w próbkach wątroby foki bajkalskiej, planktonu i zoobentosu ryb stanowiących źródło pokarmu dla fok. Badania przeprowadzono z wykorzystaniem technik ICP-MS oraz ICP-AES. Zbadano wpływ czynników wewnętrzynch i zewnętrznych (środowiskowych) na proces bioakumulacji z wykorzystaniem technik wielowymiarowych (ANOVA, analiza czynników) oraz analizy korelacyjnej. Stwierdzono istotny wpływ płci oraz wieku na proces akumulacji...
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Proton affinities of simple organic compounds
PublikacjaThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Rock salt ordered-type double perovskite anode materials for solid oxide fuel cells
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Influence of the particle size of carbonate-siliceous rock on the efficiency of phosphorous removal from domestic wastewater
PublikacjatThe aim of the study was to determine the influence of the particle size of carbonate–silica rock (opoka)used in rock filters on the efficiency of phosphorus removal from domestic wastewater. The investigationswere carried out in a laboratory using a model consisting of three vertical flow filters with carbonate–silicarock of different particle sizes (G1= 1–2 mm; G2= 2–5 mm; G3= 5–10 mm). The tested rock was subjectedto decarbonising...
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Robust identification of glass breaks acoustic signals based on Wavelet transformation and Rock Solid Attributes.
PublikacjaStosowane w systemach alarmowych współczesne metody detekcji zbicia szyby, wykorzystują zwykle analizę sygnałów akustycznych towarzyszących temu procesowi. Podstawową metodą identyfikacji jest detekcja kilku charakterystycznych częstotliwości, niestety takie podejście wprowadza możliwość zafałszowania wyniku detekcji przez sygnały fałszywe, które mają zbliżaną charakterystykę widmową. Znacznie lepsze rezultaty osiągnąć można stosując...
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Dissociation pathways of protonated water clusters
PublikacjaRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n=4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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Magnetic field-induced electric quadrupole moment in the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla elektrycznego momentu kwadrupolowego, indukowanego przez zewnętrzne pole magnetyczne w relatywistycznym atomie wodoropodobnym w stanie podstawowym. Wykazano, że jest to efekt czysto relatywistyczny.
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Proton transfer reactions for ionized water clusters
PublikacjaCalculations of formation energies of the ionized water clusters and energies of reactions between small (including less than eight water molecules) neutral and positively ionized water clusters are presented. Moreover, we discuss some reaction paths between neutral and positively charged dimers, trimers and tetramers and proton transfer reactions (PTR) between cyclic clusters and H3O+ ions which can appear in beam experiments...
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Elastic scattering of electrons by water: An ab initio study
PublikacjaIn 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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Closed-form expression for the magnetic shielding constant of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac–Coulomb Green function
PublikacjaWe present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state is perturbed, is assumed to be weak, uniform, and time independent. With respect to the atomic nucleus we assume that it is pointlike, spinless, motionless, and of charge Ze. Calculations are...
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The innovative exploitation of Brassica vegetables in the production of quality food for health. From lab bench to field and fork.
PublikacjaThe specific chemical composition of vegetables belonging to Brassicaceace , as regard both nutrients and non-nutrients, renders them particularly suitable for the health food production chain. The ability of these plants to accumulate heavy metals may be utilised for phytoremediation of arable soils, but also as a vehicle to fortify foods in micronutriens such as selenium. The bioactive organosulfur compounds, especially glucosinolates...
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Active Double-Layered Films Enriched with AgNPs in Great Water Dock Root and Pu-Erh Extracts
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UNRES-Dock—protein–protein and peptide–protein docking by coarse-grained replica-exchange MD simulations
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Application of Rock Solid Attributes for robust identyfication of glass breaks acoustic signals via wavelet transformation
PublikacjaWspółczesne metody detekcji zbicia szyby stosowane w systemach alarmowych, wykorzystują analizę sygnałów akustycznych (ze względu na osiągi i koszty). Często używane metody analizy bazują na detekcji kilku charakterystycznych częstotliwości, jednak nie są to metody odporne na sygnały fałszywe. Jak wskazują niektóre pozycje literatury, zastosowanie metod JTFA może być bardziej użyteczne do analizy tego rodzaju sygnałów. Aby opracować...
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Simulations of hydro-fracking in rock mass at meso-scale using fully coupled DEM/CFD approach
PublikacjaThe paper deals with two-dimensional (2D) numerical modelling of hydro-fracking (hydraulic fracturing) in rocks at the meso-scale. A numerical model was developed to characterize the properties of fluid-driven fractures in rocks by combining the discrete element method (DEM) with computational fluid dynamics (CFD). The mechanical behaviour of the rock matrix was simulated with DEM and the behaviour of the fracturing fluid flow...
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Dissociation energies of protonated water clusters
PublikacjaRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n = 4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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Impact of digital signal processing on FOC current feedback in high-speed PMSM drive
PublikacjaIn applications where size and weight of the electric motor are among major design concerns, Permanent Magnet Synchronous Motors (PMSMs) with wide operational speed-range are commonly preferred. Due to limited inverter switching frequency, high-speed operation of a drive results in a low ratio between the switching frequency and the fundamental frequency of motor voltage. Such operating conditions have been recently identified...
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The Opoka-Rock from the Mesozoic/Neogene Contact Zone in the Bełchatów Lignite Deposit – Characteristics of a Petrographic Nature and as a Raw Material
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The psychrotrophic yeast Sporobolomyces roseus LOCK 1119 as a source of a highly active aspartic protease for the in vitro production of antioxidant peptides
PublikacjaA psychrotrophic yeast strain producing a cold-adapted protease at low temperature was classified as Sporobolomyces roseus. In standard YPG medium, S. roseus LOCK 1119 synthesized an extracellular protease with an activity of approximately 560 U/L. Optimization of medium composition and process temperature considerably enhanced enzyme biosynthesis; an approximate 70% increase in activity (2060 U/L). The native enzyme was purified...
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Physicochemical properties of rock salt-type ordered Sr2MMoO6 (M=Mg, Mn, Fe, Co, Ni) double perovskites
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Gender as a moderator between Present-Hedonistic time perspective and depressive symptoms or stress during COVID-19 lock-down
PublikacjaAlthough numerous studies have addressed the impact of the COVID-19 lock-downs on psychological distress, scarce data is available relating to the role of Present-Hedonistic (PH) time perspective and gender differences in the development of depressive symptoms and stress during the period of strict social distancing. We hypothesized that gender would moderate the relationship between PH and depressiveness or stress levels, such...
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Defense mechanisms and borderline personality organization among COVID-19 believers and non-believers during complete lock-down
PublikacjaThe aim of the current study was to investigate whether a specific social perception of the pandemic—believing or not in COVID-19—predicts borderline personality organizations and whether this relationship is mediated by more primitive maladaptive mechanisms—splitting, denial, and dissociation. The online study included 720 organization aged 25–45. Participants were diverse in terms of place of residence, being in a relationship,...
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Model cyrkulacji wody w zbiorniku hodowlanym na przykładzie basenów hodowlanych dla fok
PublikacjaW artykule przedstawione zostały wyniki symulacji komputerowych cyrkulacji wody w basenach hodowlanych zlokalizowanych w fokarium Stacji Morskiej Instytutu Oceanografii Uniwersytetu Gdańskiego w Helu. Wykonany został model matematyczny trzech głównych basenów z uwzględnieniem ich zasilania i odpływu wody. Do opisu pola przepływu przyjęty został uproszczony model dwuwymiarowego przepływu w postaci biharmonicznego równania dla funkcji...
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Petrophysical analyses of rock construction materials from the Roman rural settlement in Podšilo bay on Rab island (NE Adriatic, Croatia)
PublikacjaThis article presents the results of petrophysical analyses of limestones and sandstones used for the construction of the wall structures of a Roman rural settlement located in Podšilo Bay on Rab Island (Croatia). An on-site analysis of the walls indicated the use of different lithotypes, which is an uncommon case in the area. So far, no petrophysical properties of the applied materials have been tested, and their provenance...
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Minun seikkailuni Turun Kiikurit Laulu- ja Tanssiyhtyeen kanssa… [My adventure with the folk group of song and dance Turun Kiikurit…]
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Potential use of granite waste sourced from rock processing for the application as coarse aggregate in high-performance self-compacting concrete
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Enzyme and Biological Activities of the Water Extracts from the Plants Aesculus hippocastanum, Olea europaea and Hypericum perforatum That Are Used as Folk Remedies in Turkey
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublikacjaThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Searching for in vitro biomarkers of susceptibility to prostate and cervical cancers by analysis of chromosomal instability, γ-H2AX foci, polymorphisms in DNA repair genes and apoptosis
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Error analysis of calculating average d-q current components using Regular Sampling and Park transformation in FOC drives
PublikacjaIn electric drives using voltage source inverters, motor currents contain ripple component resulting from pulse-width modulated (PWM) voltage. The frequency range of the ripples is much higher than the bandwidth of current control. Therefore the control is performed on the basis of a fundamental current component, i.e. average value with the averaging time being the PWM period. In majority of cases the average current is measured...
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Age, frequency of volunteering, and Present-Hedonistic time perspective predict donating items to people in need, but not money to combat COVID-19 during lock-down
PublikacjaRestrictions due to COVID-19 necessitated staying at home, but in some cases, encouraged charitable behavior, e.g., donating items to people in need (e.g., clothes, food), or money to support combatting COVID-19. Drawing on the previous findings regarding helping during disastrous situations and roles of time perspective in helping behaviors, the study tested the predictive value of age, gender, previous volunteering, altruistic...
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A surface-exposed DraD protein of uropathogenic Escherichia coli bearing Dr fimbriae may be expressed and secreted independently from DraC usher and DraE adhesin
PublikacjaOperon dra uropatogennych szczepów Escherichia coli Dr+ odpowiedzialny jest za proces bakteryjnej adhezji i inwazji. Operon dra kodujący fimbrie Dr zawiera sześć otwartych ramek odczytu - draA, draB, draC, draD, draP oraz draE. Fimbrie Dr zlokalizowane na powierzchni komórki bakteryjnej, zbudowane są z podjednostek białka DraE. Niewiele wiadomo na temat powierzchniowej ekspresji białka DraD oraz jego roli w procesie biogenezy fimbrii...
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Orthogonality relations for the associated Legendre functions of imaginary order
PublikacjaOrthogonality relations for the associated Legendre functions of imaginary order are derived. They are expressed in terms of the Dirac delta function. The method is based on some known properties of the associated Legendre functions and the Dirac delta distribution. A special case of one of the relations has appeared in some recent applications.