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Wyniki wyszukiwania dla: ab%20initio%20allylamine
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Ab initio and experimental studies of polarization and polarization related fields in nitrides and nitride structures
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Excess Electron Attachment to Disulfide-Bridged l,l-Cystine. An ab Initio Study
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An ab initio study on MgX3− and CaX3− superhalogen anions (X=F, Cl, Br)
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THE PERFORMANCE OF SELECTED AB INITIO METHODS IN ESTIMATING ELECTRON BINDING ENERGIES OF SUPERHALOGEN ANIONS
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BX4− and AlX4− Superhalogen Anions (X = F, Cl, Br): An ab Initio Study
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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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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Ab Initio Analysis of a Quantum Dot Induced by a Local External Potential in a Semiconducting Carbon Nanotube
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First Evidence of Rhombic (NaCl)2-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion
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The comparison of semiempirical and ab initio molecular modeling methods in activity and property evaluation of selected antimicrobial sulfonamides
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Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (X Nb, Ta) compounds
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Dimeric structure of the N-terminal domain of PriB protein from Thermoanaerobacter tengcongensis solved ab initio
PublikacjaPriB is one of the components of the bacterial primosome, which catalyzes the reactivation of stalled replication forks at sites of DNA damage. The N-terminal domain of the PriB protein from the thermophilic bacterium Thermoanaerobacter tengcongensis (TtePriB) was expressed and its crystal structure was solved at the atomic resolution of 1.09 Å by direct methods. The protein chain, which encompasses the first 104 residues of the...
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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Ab initio studies of the structure, physicochemical properties and behavior of lead chlorides and chloroplumbate anions in gaseous and aqueous phases
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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
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Modelowanie procesów biznesowych- notacja BPMN [AB5] Narzędzia do specyfikowania wymagań [AB-5]
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Modelowanie procesów biznesowych- notacja BPMN [AB6] Narzędzia do specyfikowania wymagań [AB-6]
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Ab Imperio-Studies of New Imperial History and Nationalism in the Post-Soviet Space
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Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations
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Tailoring optical constants of few-layer black phosphorus coatings: Spectroscopic ellipsometry approach supported by ab-initio simulation
Publikacja2D black phosphorus (BP) has attracted extensive attention as an anisotropic platform for novel optoelectronic and polarizing optics applications. Insight into the factors that tune the optical and polarizing properties of 2D BP reveals their essential influence on BP-based photonic and optoelectronic devices. In this work, studies of the optical constants of few-layer black phosphorus coatings are studied and discussed, with particular...
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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
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Projektowanie Architektoniczne i Urbanistyczne semestr 5 AB&MSŁ&MR&ŁB (2022/23)
Kursy Online...
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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
PublikacjaEsters 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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Squamous cell carcinoma, NOS - Male, 70 - Tissue image [5300730025885401]
Dane BadawczeThis is the histopathological image of OTHER AND UNSPECIFIED PARTS OF TONGUE tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Squamous cell carcinoma, NOS - Male, 70 - Tissue image [53007300258831]
Dane BadawczeThis is the histopathological image of OTHER AND UNSPECIFIED PARTS OF TONGUE tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Squamous cell carcinoma, NOS - Male, 70 - Tissue image [530073002588491]
Dane BadawczeThis is the histopathological image of OTHER AND UNSPECIFIED PARTS OF TONGUE tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Squamous cell carcinoma, NOS - Male, 70 - Tissue image [5300730025881981]
Dane BadawczeThis is the histopathological image of OTHER AND UNSPECIFIED PARTS OF TONGUE tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Squamous intraepithelial neoplasia, grade III - Female, 45 - Tissue image [529073002551401]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Squamous intraepithelial neoplasia, grade III - Female, 45 - Tissue image [5290730025514291]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Squamous intraepithelial neoplasia, grade III - Female, 45 - Tissue image [7040347232569031]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Squamous intraepithelial neoplasia, grade III - Female, 45 - Tissue image [5290730025514751]
Dane BadawczeThis is the histopathological image of CORPUS UTERI tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Squamous cell carcinoma, NOS - Male, 70 - Tissue image [5300730025885931]
Dane BadawczeThis is the histopathological image of OTHER AND UNSPECIFIED PARTS OF TONGUE tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 1000 slide scanner (20x magnification) and saved to DICOM format.
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Niebezpieczeństwo ukryte w żywności-aminy biogenne. Cz. II. Metody oznaczania i wyzwania.
PublikacjaZe względu na aktywność biologiczną amin biogennych ich oznaczanie zarówno jakościowe, jak i ilościowe w żywności ma istotne znaczenie w celu zapewnienia ochrony zdrowia i życia ludzkiego. Obecnie do monitoringu amin biogennych w żywności najczęściej wykorzystuje się: wysokosprawną chromatografię cieczową (HPLC), chromatografię cienkowarstwową (TLC) oraz absorpcyjną spektrofotometrię cząsteczkową. Są to jednak techniki czasochłonne,...
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Synthesis and Biological Evaluation of Acridine/Acridone Analogs as Potential Anticancer Agents
PublikacjaAcridine and acridone analogues were prepared by Ullmann condensation and then cyclization reaction. As a result of nucleophilic substitution reaction 1-nitro-9-phenoxyacridine or 1-chloro-4-nitro-9(10H)-acridone with the corresponding peptides, the planned acridine derivatives (10a-c, 12, 17-a-d, 19) have been obtained. The cytotoxic activity of the newly obtained analogs were evaluated against melanotic (Ma) and amelanotic (Ab)...
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Chloroacridine derivatives as potential anticancer agents which may act as tricarboxylic acid cycle enzyme inhibitors
PublikacjaThe chloroacridines affect biological forms of melanoma in different ways. Amelanotic (Ab) melanoma (with inhibited melanogenesis and higher malignancy) was particularly sensitive to the action of the chloroacridines. The Ab melanoma cells died through apoptosis and through death without caspase activation. Diminished activity of TAC enzymes was noticed among Ab melanoma cells together with ATP/NAD depletion, especially in the...
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Influence of the annealing conditions on the resistivity of Nd2CuO4 singlecrystals
PublikacjaW pracy wyznaczono temperaturową zależność oporności w płaszczyźnie ab dla dwóch grup kryształów Nd2CuO4 w zakresie 50-300 K.
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Struktura szkieł krzemianowych z atomami Pb i Bi w świetle badań widm ab-sorpcyjnych promieniowania rentgenowskiego i symulacji dynamiczno-moleku- larnych.**2002, 156 s. 96 rys. 21 tab. bibliogr. 163 poz. maszyn. Rozprawa doktorska /20.12.2002/ WFTiMS PG. Promotor: dr hab.inż. L. Murawski, prof. ndzw. PG.
PublikacjaCelem niniejszej rozprawy było zbadanie blisko- i średniozasięgowego upo-rządkowania wokół atomów Pb, Bi w szkłach niemodyfikowanych i modyfikowanychpoprzez wygrzewanie w atmosferze wodoru, zbadanie wpływu warunków redukcji iskładu szkła na proces aglomeracji atomów Pb i Bi, określenie podatności ba-danych szkieł na modyfikącję strukturalną oraz weryfikacja oddziaływań mię-dzyatomowych używanych w symulacjach MD.
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The influence of the distance of the pyrometer from the surface of the radiating object on the accuracy of measurements
Dane BadawczeDuring the COVID-19 epidemic, non-contact body temperature measurement has become very important. This dataset contain results of measurements of the four professional commercially available pyrometers. The CHY 314P, TM-F03B, TFA 31.1125 and Abatronic AB-8855 where tested in function of measuring distance from the surface of the radiating black body....
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Zero-range potentials in multi-channel diatomic molecule scattering
PublikacjaZagadnienie o rozpraszaniu elektronów na molekułach rozwiązuje się w sposób jawny w modelu potencjałów o zerowym promieniu. Uwzględniając stany wzbudzone wprowadzamy potencjał macierzowy. Dla przykładu e+H_2 porównujemy wyniki obliczeń przekrojów czynnych z innymi (ab initio) oraz z doświadczeniem.
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Generalized Zero Range Potentials and Multichannel Electron Molecule Scattering.
PublikacjaZagadnienie o rozpraszaniu elektronów na molekułach rozwiązuje się w sposób jawny w modelu potencjałów o zerowym promieniu. Uwzględniając stany wzbudzone wprowadzamy potencjał macierzowy. Dla przykładu stanów wibracyjnych e+H_2 porównujemy wyniki obliczeń przekrojów czynnych z innymi (ab initio) oraz z doświadczeniem.
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Dane BadawczeThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublikacjaThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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Biological activity of conjugates of muramyl dipeptides with batracylin derivatives
PublikacjaZaprezentowano immunomodulacyjne właściwości nowych koniugatów batracyliny (BAT) z pochodnymi muramylodipeptydów wobec subpopulacji leukocytów krwi obwodowej hodowanych w obecności komórek linii nowotworowych. Leukocyty izolowane były z krwi obwodowej uzyskanej od zdrowych ochotników. Zbadane koniugaty MDP lub nor-MDP z batracyliną wykazały silniejsze własności hamujące proliferację komórek wybranych linii nowotworowych (K562,...
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Niebezpieczeństwo ukryte w żywności - aminy biogenne cz. I. Charakterystyka, występowanie i aspekty zdrowotne
PublikacjaAminy biogenne (AB) to związki biologicznie czynne, które są niezbędne do prawidłowego funkcjonowania organizmów żywych, toteż powszechnie występują we wszystkich roślinach, zwierzętach oraz mikroorganizmach. Z drugiej jednak strony, wskazuje się na ich działanie toksyczne (zwłaszcza, gdy są przyjmowane w dużych ilościach z pożywieniem) lub nawet rakotwórcze, gdyż są prekursorami N-nitrozozwiązków o właściwościach mutagennych i...
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Electronic structure of CeBa2Cu3O7.
PublikacjaPrzeprowadzono obliczenia ab initio struktury elektronowej związku CeBa2Cu3-O7(Ce123) metodą LAPW oraz porównano z analogicznymi strukturami otrzymanymi dla YBa2Cu3O7 (Y123), NdBa2Cu3O7(Nd123) i PrBa2Cu3O7(Pr123). Wszystkie wyliczone struktury pasmowe są zasadniczo podobne. W pracy postawiono hipotezę dotyczącą korelacji pomiędzy silnym rozszczepieniem spinowym w Pr123 i Ce123a niestabilnością strukturalną tych układów.
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Novel therapeutic compound acridine–retrotuftsin action on biological forms of melanoma and neuroblastoma
PublikacjaPURPOSE: As a continuation of our search for anticancer agents, we have synthesized a new acridine-retrotuftsin analog HClx9-[Arg(NO2)-Pro-Lys-Thr-OCH3]-1-nitroacridine (named ART) and have evaluated its activity against melanoma and neuroblastoma lines. Both tumors develop from cells (melanocytes, neurons) of neuroectodermal origin, and both are tumors with high heterogeneity and unsatisfactory susceptibility to chemotherapies....
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Non-Contact Temperature Measurements Dataset
PublikacjaThe dataset titled The influence of the distance of the pyrometer from the surface of the radiating object on the accuracy of measurements contains temperature measurements using a selection of four commercially available pyrometers (CHY 314P, TM-F03B, TFA 31.1125 and AB-8855) as a function of the measuring distance. The dataset allows a comparison of the accuracy and measuring precision of the devices, which are very important...
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A first-principles study of electron attachment to the fully hydrated bromonucleobases
PublikacjaDegradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical....