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Search results for: MOLECULAR-ORBITAL METHODS
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Predicting cutting power for band sawing process of pine and beech wood dried with the use of four different methods
PublicationWood drying is an important stage in the woodworking process. After drying, wood is subject to a re-sawing process, for which a high quality surface, low material loss, and high efficiency are often required. In this paper, forecasted values were presented of cutting power for the re-sawing process of pine and beech wood that were dried with four different methods. Forecasting of cutting power for an industrial band saw machine...
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Seismic response and performance prediction of steel buckling-restrained braced frames using machine-learning methods
PublicationNowadays, Buckling-Restrained Brace Frames (BRBFs) have been used as lateral force-resisting systems for low-, to mid-rise buildings. Residual Interstory Drift (RID) of BRBFs plays a key role in deciding to retrofit buildings after seismic excitation; however, existing formulas have limitations and cannot effectively help civil engineers, e.g., FEMA P-58, which is a conservative estimation method. Therefore, there is a need to...
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Implementation of Haar wavelet, higher order Haar wavelet, and differential quadrature methods on buckling response of strain gradient nonlocal beam embedded in an elastic medium
PublicationThe present investigation is focused on the buckling behavior of strain gradient nonlocal beam embedded in Winkler elastic foundation. The first-order strain gradient model has been combined with the Euler–Bernoulli beam theory to formulate the proposed model using Hamilton’s principle. Three numerically efficient methods, namely Haar wavelet method (HWM), higher order Haar wavelet method (HOHWM), and differential quadrature method...
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Effects of Sterilization Methods on Different 3D Printable Materials for Templates of Physician-Modified Aortic Stent Grafts Used in Vascular Surgery—A Preliminary Study
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Toxicity of the New Psychoactive Substance (NPS) Clephedrone (4-Chloromethcathinone, 4-CMC): Prediction of Toxicity Using In Silico Methods for Clinical and Forensic Purposes
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Using Statistical Methods to Estimate The Worst Case Response Time of Network Software Running on Indeterministic Hardware Platforms
PublicationIn this paper we investigate whether the statistical Worst Case Execution Time (WCET) estimation methods devised for embedded platforms can be successfully applied to find the Worst Case Response Time (WCRT) of a network application running on a complex hardware platform such as a contemporary commercial off-the-shelf (COTS) system. Establishing easy-to-use timing validation techniques is crucial for real-time applications and...
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Review of Methods for Diagnosing the Degradation Process in Power Units Cooperating with Renewable Energy Sources Using Artificial Intelligence
PublicationThis work is based on a literature review (191). It mainly refers to two diagnostic methods based on artificial intelligence. This review presents new possibilities for using genetic algorithms (GAs) for diagnostic purposes in power plants transitioning to cooperation with renewable energy sources (RESs). The genetic method is rarely used directly in the modeling of thermal-flow analysis. However, this assignment proves that the...
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Analysis of the possibility of creep damage detection in T24 heat resistant steel with the help of magnetic nondestestructive testing methods
PublicationThe paper presents the result of an analysis of applicability of various electromagnetic methods of nondestructive evaluation for creep damage detection in a novel heat resistant steel - T24 grade. Two sample sets, cut out from membrane wall tubes, were investigated – the as-delivered one and another exploited for 36,000 h in a power plant. There are described results of magnetic hysteresis loops B(H), Barkhausen noise (BN) and...
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Prediction of Pile Shaft Capacity in Tension Based on Some Direct CPT Methods—Vistula Marshland Test Site
PublicationThis paper presents different CPT methodologies for the prediction of the pile shaft resistance in tension on the example of three reference screw piles of the Jazowa test site in Poland. The shaft capacity was estimated based on the cone resistance, sleeve friction and CPT excess pore water pressure. Three piles with diameter 0.4 m and the length varied from 8 m to 14.6 m were subjected to static load tests in tension. Their...
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Equivalence of on-line and reference methods for measurement of pm10 = Równoważność metod pomiarowych on-line i odniesienia stosowanych do oznaczania pm10
PublicationW badaniach nad równoważnością wyników otrzymanych za pomocą pomiaru ciągłego PM10 w stosunku do metody odniesienia stosuje się nienormatywny przewodnik unijny "Demonstration of Equivalence of Ambient Air Monitoring Methods. EC Working Group on Guidance for the Demonstration of Equivalence". W pracy omówiono sposób postępowania wg tego przewodnika. Na podstawie testu terenowego przeprowadzonego na terenie Gdańska w latach 2010-2011...
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Prediction of pile shaft capacity in tension based on some direct CPT methods – Vistula Marshland test site
PublicationThis paper presents different CPT methodologies for the prediction of the pile shaft resistance in tension on the example of three reference screw piles of the Jazowa test site in Poland. The shaft capacity was estimated based on the cone resistance, sleeve friction and CPT excess pore water pressure. Three piles with a diameter of 0.4 m and the length...
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Comparison of near infrared spectroscopy (NIRS) and near-infrared transillumination-backscattering sounding (NIR-T/BSS) methods
PublicationThe aim of the study was to compare simultaneously recorded a NIR-T/BSS and NIRS signals from healthy volunteers. NIR-T/BSS is a device which give an ability to non-invasively detect and monitor changes in the subarachnoid space width (SAS). Experiments were performed on a group of 30 healthy volunteers (28 males and 2 females, age 30.8 ± 13.4 years, BMI = 24.5 ± 2.3 kg/m2). We analysed recorded signals using analysis methods based...
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Aeration Process in Bioreactors as the Main Energy Consumer in a Wastewater Treatment Plant. Review of Solutions and Methods of Process Optimization
PublicationDue to the key role of the biological decomposition process of organic compounds in wastewater treatment, a very important thing is appropriate aeration of activated sludge, because microorganisms have to be supplied with an appropriate amount of oxygen. Aeration is one of the most energy-consuming processes in the conventional activated sludge systems of wastewater treatment technology (may consume from 50% to 90% of electricity...
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Selective adsorption of BTEX on calixarene-based molecular coordination network determined by 13C NMR spectroscopy
PublicationBenzene, toluene, ethylbenzene, and xylenes (BTEX), a class of volatile organic compounds, are harmful pollutants but also very important precursors in organic industrial chemistry. Among different approaches used for the BTEX treatment, the adsorption technology has been recognized as an efficient approach because it allows to recover and reuse both adsorbent and adsorbate. However, the selective adsorption of the components is...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Isolation and molecular characterization of Fowl adenovirus strains in Black grouse: First reported case in Poland
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Chapter 32. Method to predict the critical micelle concentration of ionic liquids from the molecular volume
PublicationAmfifilowość wielu imidazoliowych cieczy jonowych powoduje, że zjawiska powierzchniowe mają znaczny wpływ na właściwości układów zawierających te związki. Dotychczas przeprowadzono wiele badań w celu wyznaczenia krytycznego stężenia micelizacji cieczy jonowych o różnej budowie. Ze względu na możliwość modyfikacji budowy kationu i wyboru anionu oraz ich kombinacji, podjęto próbę opracowania empirycznego równania pozwalajacego na...
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The anion [Mg6Cl8Cp*5]-: a final intermediate on the way to the molecular donor-free Grignard compound MgClCp*?
PublicationOtrzymano i scharakteryzowano strukturalnie rzadki przypadek związku Grignarda pozbawionego donora. Struktura krystaliczna [Mg6Cl8Cp*5][AlCp*2] C6H6 zawiera zarówno metallocen (Cp*AlCp*) jak i odwrócony metallocen (MgCp*Mg).
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Bacterial SSB-like proteins of family Deinococcaceae - indentification, isolation, obtaining, purification and molecular characteristic
PublicationWiększość poznanych białek SSB jest aktywna w formie homotetramerycznej. Od 2002 roku znane są białka organizmów ekstremofilnych. Scharakteryzowano białka mikroorganizmów rodziny Deinococaceae. Uzyskane termostabilne białka stanowią atrakcyjną alternatywę w stosunku do znanych białek SSB w metodach diagnostyki molekularnej, technikach biologii molekularnej i analityce.
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Molecular dynamics study on the influence of C-terminal sugar substitution on dynamics and conformation of vancomycin derivatives
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Structure of the twist-bend nematic phase with respect to the orientational molecular order of the thioether-linked dimers
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Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
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Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling
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Crystal and molecular structure of bis(O,O'-diethyldithiophosphato-S,S')nickel(II): A redetermination
PublicationDoniesienie przedstawia ponownie wyznaczoną strukturę tytułowego, centrosymetrycznego kompleksu, [Ni{S2P(OC2H5)2}2]. Centralny rdzeń (S2P)2 jest płaski, co potwierdza wcześniejsze wyniki uzyskane przez McConnell'a i Kastalsky'ego, przy czym odchylenia standardowe są około siedmiokrotnie mniejsze oraz wyznaczono wszystkie pozycje atomów wodoru. W strukturze krystalicznej zaobserwowano róznież parę krótkich kontaktów HH (2.33 Å).
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublicationA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...
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A DSC and NMR-Relaxation study of the molecular mobility of water protons interacting with chemically modified starches
PublicationChanges in the mobility of water protons in the chemically modified starches (CMS)–water system are studied by differential scanning calorimetry and NMR relaxation. The amounts of unfrozen water at negative temperatures and additional (after gelation) unfrozen for CMS are lower than those for native starch. The proton spin–spin relaxation time T2 for CMS samples, conventionally attributed to the water fraction in starch granules,...
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Positional Scanning Identifies the Molecular Determinants of a High Affinity Multi-Leucine Inhibitor for Furin and PACE4
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Molecular basis for the DNA damage induction and anticancer activity of asymmetrically substituted anthrapyridazone PDZ-7
Publicationnthrapyridazones, imino analogues of anthraquinone, constitute a family of compounds with remarkable anti-cancer activity. To date, over 20 derivatives were studied, of which most displayed nanomolar cytotoxicity towards broad spectrum of cancer cells, including breast, prostate and leukemic ones. BS-154, the most potent derivative, had IC50 values close to 1 nM, however, it was toxic in animal studies. Here, we characterize another...
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Chromatic monitoring technique for thickness measurementof thin transparent films.IV Workshopon Atomic and Molecular Physics.
PublicationW pracy opisano nową technikę monitorowania grubości cienkich warstw podczas procesu ich syntezy. Jest to optyczna metoda oparta na zdegenerowanej analizie widmowej tzw. modulacji chromatycznej. Umożliwia ona precyzyjny ciągły pomiar zmian grubości wzrastających warstw stosowanych w optyce.
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The exposure to UV filters: Prevalence, effects, possible molecular mechanisms of action and interactions within mixtures
PublicationSubstances that can absorb sunlight and harmful UV radiation such as organic UV filters are widely used in cosmetics and other personal care products. Since humans use a wide variety of chemicals for multiple purposes it is common for UV filters to co-occur with other substances either in human originating specimens or in the environment. There is increasing interest in understanding such co-occurrence in form of potential synergy, antagonist,...
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Effect of bio-polyol molecular weight on the structure and properties of polyurethane-polyisocyanurate (PUR-PIR) foams
PublicationThe increasing interest in polyurethane materials has raised the question of the environmental impact of these materials. For this reason, the scientists aim to find an extremely difficult balance between new material technologies and sustainable development. This work attempts to validate the possibility of replacing petrochemical polyols with previously synthesized bio-polyols and their impact on the structure and properties...
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Selected symmetrically substituted carbazoles: Investigation of anticancer activity and mechanisms of action at the cellular and molecular levels
PublicationDNA topoisomerases play a critical role as essential enzymes in controlling alterations in the topology of DNA. They achieve this by orchestrating the coordinated process of breaking and rejoining DNA strands, which is crucial for maintaining the proper structure of DNA during regular cellular development. The search for and development of new potential anticancer drugs is a challenging yet immensely important area of research...
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Effect of bio-polyol molecular weight on the structure and properties of polyurethane-polyisocyanurate (PUR-PIR) foams
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Virtual screening for small molecular non-covalent binders of the SARS-CoV-2 main protease
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Municipal landfill leachate nitrification in RBC biofilm – Process efficiency and molecular analysis of microbial structure
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Influence of molecular organization of photo-active azo-phanes on thereactivity in monolayers at the air-water interface.
PublicationStwierdzono, że molekularna organizacja monowarstw na granicy powietrze-woda, otrzymanych z amfifilowego azofanu z nierozgałęzionym podstawnikiem n-dodecylowym różni się od tej uzyskanej dla analogu z objętościowym podstawnikiem ''tert''-oktylowym pod względem powierzchni zajmowanej przez cząsteczkę. Kompleksowanie jonów sodu z subfazy wodnej, jak wywnioskowano z pomiaru potencjału powierzchniowego, jest ułatwione w przypadku azofanu...
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Planar chiral dianthranilide and dithiodianthranilide molecules: optical resolution, chiroptical spectra, and molecular self-assembly.
PublicationChiralny planarnie diantranilid został rozdzielony na enancjomery przy użyciu chlorku (-)-(1S,4R)-kamfanoilu. Konfigurację absolutną (S)-enancjomeru ustalono na podstawie analizy rentgenograficznej monokryształu jego N,N'-dikamfoilopochodnej. Natomiast rozdział ditiodiantranilidu na enancjomery przeprowadzono poprzez tworzenie związków inkluzyjnych z (R,R)-1,2-diaminocykloheksanem. Otrzymanemu w ten sposób enancjomerowi przypisano...
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Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublicationW pracy przedstawiono wyniki symulacji wczesnych etapów kondensacji z fazy gazowej w układzie xH2O (1-x)N2. Przeanalizowano całkowitą liczbę klastrów, średni rozmiar klastra i rozmiar klastra maksymalnego w funkcji czasu.
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublicationPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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Time-domain measurement methods for R, L and C sensors based on aversatile direct sensor-to-microcontroller interface circuit
PublicationtIn the paper new time-domain measurement methods for determining values of resistive (R), inductive(L) and capacitive (C) sensors based on a versatile direct sensor-to-microcontroller interface for microcon-trollers with internal analog-to-digital converters (ADCs) and analog comparators (ACs) are presented.The interface circuit consists of a reference resistor Rrworking as a voltage divider, a given R, L or C sensorand a microcontroller...
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Investigation of pitting corrosion of stainless steel by means of acoustic emission and potentiodynamic methods
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Verification of Economic and Agricultural Indicators With the Use of Statistical Methods on the Example of Individual Farms
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Comparative Evaluation of Compacting Process for Base Materials using Lab Compaction Methods
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Programmable dynamically changing RC model for evaluation of Dynamic EIS methods and instrumentation
PublicationThe paper concerns the RC equivalent circuit of electrochemical cell with the impedance changed during the experiment. The model was constructed using the digital potentiometers controlled by the microcontroller. This solution allows to control the model impedance by the software means. By creating adequate changes of the impedance spectrum as a time function, the different impedance measurement method can be tested to find out...
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A comparison of indexing methods to evaluate quality of soils: the role of soil microbiological properties
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Natural and synthetic acridines/acridones as antitumor agents: their biological activities and methods of synthesis.
PublicationPraca stanowi przegląd opisanych w literaturze chemicznej modyfikacji struktur naturalnych i syntetycznych pochodnych akrydyny i akrydonu. Artykuł obejmuje swym zakresem metody syntezy, a także wpływ budowy cząsteczek tych związków na ich aktywność przeciwnowotworową oraz mechanizm działania.
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Comparison of conductivity averaging methods for one-dimensional unsaturated flow in layered soils
PublicationW artykule przedstawiono numeryczne rozwiązania równania Richardsa, opisującego nieustalony przepływ wody w uwarstwionym gruncie nienasyconym. Przeanalizowano różne metody obliczania średniej przewodności hydraulicznej między węzłami siatki numerycznej oraz różne możliwości położenia węzłów względem granic warstw gruntu. Najlepsze wyniki otrzymano stosując metodę uśredniania stanowiącą adaptację wcześniejszej propozycji jednego...
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Methods of improving accuracy of indoor localization systems based on 802.11 standard infrastructure
PublicationArtykuł dotyczy różnorodnych metod zwiększania dokładności istniejących już algorytmów lokalizacji, implementowanych w standardzie WLAN 802.11. W pracy przedstawiono nowatorskie rozwiązanie wykorzystujące elementy poprawiające dokładność, takie jak: algorytmy, adaptacja środowiska, filtrowanie sygnałów.
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Methods of mapping out the route contour of a railway line on the measured rail irregularities
PublicationStosowane obecnie toromierze elektroniczne wykorzystywane są przede wszystkim do pomiaru geometrii toru. Dane z pomiarów nierówności mogą być również wykorzystane w procesie projektowania regulacji toru (np. podczas usuwania dołków). W mongrafii przedstawiono metodę wyznaczenie profilu podłużnego linii kolejowej na podstawie pomierzonych nierówności pionowych. Wyznaczony w ten sposób profil w dalszym etapie wykorzystany by był...
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Numerical methods for nonlinear first-order partial differential equations with deviated variables
PublicationKlasyczne rozwiązania zagadnień początkowych dla nieliniowych równań cząstkowych z odchylonym argumentem aproksymowano za pomocą rozwiązań układów quasiliniowych równań różnicowych określonych na piramidzie Haara. Podano warunek dostateczny zbieżności metody. Stabilność schematu różnicowego wykazano metodą porównawczą. Przedstawiono metodę rozwiązywania nieliniowych równań różniczkowych cząstkowych z odchylonym argumentem bazującą...