Wyszukiwarka
Filtry
wszystkich: 517
-
Katalog
- Publikacje 353 wyników po odfiltrowaniu
- Czasopisma 8 wyników po odfiltrowaniu
- Osoby 83 wyników po odfiltrowaniu
- Projekty 7 wyników po odfiltrowaniu
- Laboratoria 3 wyników po odfiltrowaniu
- Zespoły Badawcze 1 wyników po odfiltrowaniu
- Kursy Online 26 wyników po odfiltrowaniu
- Wydarzenia 2 wyników po odfiltrowaniu
- Dane Badawcze 34 wyników po odfiltrowaniu
Wyniki wyszukiwania dla: GUT
-
Flood zones - a risk for the urban areas
PublikacjaPrzedstawiono studium dotyczące wyznaczenia stref zagrożenia powodziowego dla miasta Warszawy wskutek wezbrań rzeki Wisły. Do oszacowania zasięgu stref wykorzystano matematyczny model ustalonego przepływu wolnozmiennego oraz numeryczny model terenu doliny rzeki. Do zobrazowania uzyskanych wyników zastosowano system GIS. Na podstawie uzyskanych wyników zidentyfikowano obszary miasta Warszawy narażone na ewentualną powódź oraz odcinki...
-
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...
-
Singlet and triplet excited states of a series of BODIPY dyes as calculated by TDDFT and DLPNO-STEOM-CCSD methods
PublikacjaThe singlet and triplet excited states of three iodine substituted BODIPY dyes differing by their substituent (-phenyl, -phenylOH and -phenylNO2) at the meso position of the BODIPY core (BOD) are investigated by (TDA)-TDDFT and DLPNO-STEOM-CCSD calculations. An assessment of hybrid (B3LYP and MN15) and double hybrid (SOS-PBE-QIDH and SOS-ωPBEPP86) exchange-correlation functionals is performed with respect to the DLPNO-STEOM-CCSD...
-
Risk of cadmium, lead and zinc exposure from consumption of vegetables produced in areas with mining and smelting past
Publikacja -
Badania porównawcze wpływu grubości ścianki powłoki o przekroju niekołowym, wykonanej z tworzywa GRP, w obiekcie gruntowo-powłokowym
PublikacjaW artykule przedstawiono badania porównawcze przepustów wykonanych z tworzywa GRP (Glass Reinforcement Poliester) zabudowanych w warunkach naturalnych i obciążanych układem sił symulujących obciążenia komunikacyjne zgodne z „Modelem Obciążenia 1” wg [7]. Analizowano dwie konstrukcje o identycznym przekroju poprzecznym (profil dzwonowy DN3000/2400), ale różnej grubości ścianki: standardowej 45 mm i zredukowanej 35 mm. Badania obejmowały...
-
Quasidegeneracy of Zwitterionic and Canonical Tautomers of Arginine Solvated by an Excess Electron
Publikacja -
Anab initiostudy of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
Publikacja -
Non-ionic and zwitterionic forms of neutral arginine – an ab initio study
Publikacja -
Low-Energy Tautomers and Conformers of Neutral and Protonated Arginine
Publikacja -
Frequency Diagnostics of Transformer Insulating Parameters
PublikacjaIn the article is presented experimental analysis and diagnostics of insulating system oil-paper for power transformers, mainly by progressive frequency method – dielectric spectroscopy. In the 1-st part of the article is described base theory about measurement and diagnostics insulating part (oil and paper) of power transformers. In the 2-nd part of article is described measuring method of insulating frequency diagnostics - frequency...
-
Effect of glycosoaminoglycans on reconstitution of collagen fibrils
PublikacjaCelem pracy było sprawdzenie efektywności rekonstytucji fibryli i włókien z roztworu kwasu solnego kolagenu skór bydlęcych pod wpływem glikozaminoglikanów (GAGs), wydzielonych z tchawic bydlęcych, w układach o sile jonowej w zakresie 0-0,7 oraz pH 3-8. Stwierdzono, że dodatek GAGs do roztworu kolagenu powoduje natychmiastowe powstawanie włókien, których ilość wzrasta wraz z ilością dodanych glikozaminoglikanów i stężeniem kolagenu....
-
(MgO)n−(n=1–5)Clusters: Multipole-Bound Anions and Photodetachment Spectroscopy
Publikacja -
Health Risk Assessment of Exposure to Nitrates in Drinking Water Depending on the Source of Its Origin
Publikacja -
Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
-
Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublikacjaThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
-
An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublikacjaThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
-
A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublikacjaIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
-
Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
-
Energy landscape and structural transformations of C38 penta-fullerene: The stabilizing role of octagons and insights into penta-octa-penta-fullerene
PublikacjaTheoretical investigations were conducted to study the stability and energy landscape of C38 penta-fullerene, a structure comprising six penta-graphene unit cells. Vibrational analysis at the B3LYP/def2SVP level revealed 18 negative frequencies, indicating the dynamic instability of penta-fullerene. Analyzing the energy profiles for these vibrational modes led to the identification of six energetically favourable isomers, featuring...
-
Gender differences in the perception of the Quality of College Life in Spanish University
PublikacjaThrough the current research, we intend to analyse how students differ in their levels of quality of college life (QCL) according to gender, and how this relates to overall quality of life (QoL) and loyalty [measured by Identification and word of mouth (WoM)] to their specific university. The survey included 243 students attending public university in Spain. The results obtained through the analysis of data allow affirming that...
-
A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublikacjaThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
-
Neuroeconomy and Neuromarketing: The Study of the Consumer Behaviour in the COVID-19 Context
PublikacjaTo address the study of consumer behavior in the post-COVID-19 era, the present Research Topic brings together a set of papers that attempt to study how different factors triggered by the pandemic have achieved a significant effect on consumers' behavioral intentions. These papers examine different subtopics related to food, health products, collaborative economy and, of course, neuroscience. Globally, the objectives of this special...
-
Comparative tests of the wall thickness effect of a glass-reinforced thermosetting plastic coating with a non-circular cross section in a soil-coating object for economic aspect
PublikacjaCulvert structures made of plastics are employed extensively in the construction of new facilities as well as the renovation of existing ones. Due to the high costs of materials required for the manufacturing of these goods, the objective of this research is focused to lessen the thickness of the walls, which may, on the other hand, result in a reduction in the stiffness of the system. In the course of the testing, the structure...
-
Toward Nano‐Specific In Silico NAMs: How to Adjust Nano‐QSAR to the Recent Advancements of Nanotoxicology?
Publikacja -
Guti Dianzixue Yanjiu Yu Jinzhan/Research & Progress of Solid State Electronics
Czasopisma -
Thermodynamics of the thermal decomposition of calcium oxalate monohydrate examined theoretically
Publikacja -
The relationship between children's non-nutrient exposure to cadmium, lead and zinc and the location of recreational areas - Based on the Upper Silesia region case (Poland)
Publikacja -
Lead in human teeth dentine as a bio-indicator of environmental exposure to lead
Publikacja -
Numerical estimation of flood zones in the Vistula River valley, Warsaw, Poland
PublikacjaPrzedstawiono studium dotyczące wyznaczenia stref zagrożenia powodziowego dla miasta Warszawy wskutek wezbrań rzeki Wisły. Do oszacowania zasięgu stref wykorzystano matematyczny model ustalonego przepływu wolnozmiennego oraz numeryczny model terenu doliny rzeki. Do zobrazowania uzyskanych wyników zastosowano system GIS. Na podstawie uzyskanych wyników zidentyfikowano obszary miasta Warszawy narażone na ewentualną powódź oraz odcinki...
-
Mydriasis model in rats as a simple system to evaluate α2-adrenergic activity of the imidazol(in)e compounds
Publikacja -
Nitrogen transformations and mass balances in anaerobic/anoxic/aerobic batch experiments with full-scale biomasses from BNR activated sludge systems.
PublikacjaThe aim of this study was to investigate nitrogen mass balances occurring inside full-scale BNR activated sludge systems, with special attention to colloidal and dissolved organic nitrogen (CON and DON) transformations. For this purpose, laboratory experiments were carried out using process biomass from two large BNR plants in northern Poland. Two parallel batch reactors were operated in a 3-phase (anaerobic/anoxic/aerobic) cycle....
-
Nitrogen transformations and mass balances in anaerobic/anoxic/aerobic batch experiments with full-scale biomasses from BNR activated sludge systems.
PublikacjaThe aim of this study was to investigate nitrogen mass balances occurring inside full-scale BNR activated sludge systems, with special attention to colloidal and dissolved organic nitrogen (CON and DON) transformations. For this purpose, laboratory experiments were carried out using process biomass from two large BNR plants in northern Poland. Two parallel batch reactors were operated in a 3-phase (anaerobic/anoxic/aerobic) cycle....
-
Colloidal transport of lipid digesta in human and porcine small intestinal mucus
PublikacjaSmall intestinal mucus transport of food-derived particulates has not been extensively studied, despite mucus being a barrier nutrients need to cross before absorption. We used complex dispersions of digesta obtained from simulated, dynamic gastrointestinal digestion of yogurt to examine the penetrability of human and porcine mucus to the particles formed of lipolysis products. Quantitative, time-lapse confocal microscopy revealed...
-
Unresectable malignant obstructive jaundice: a 2-year experience of EUS-guided biliary drainage
PublikacjaObjectives: Endoscopic biliary drainage is a first-line treatment in patients with unresectable malignant biliary obstruction. In most cases the drainage is conducted using endoscopic retrograde cholangiopancreatography (ERCP). Percutaneous transhepatic biliary drainage or endosonography-guided biliary drainage (EUS-BD) represents therapeutic options after unsuccessful ERCP. Here we report on 2 years experience in the management...
-
Effects of Bromine Doping on the Structural Properties and Band Gap of CH3NH3Pb(I1–xBrx)3 Perovskite
PublikacjaAn experimental and theoretical study is reported to investigate the influence of bromine doping on CH3NH3Pb(I1−xBrx)3 perovskite for Br compositions ranging from x = 0 to x = 0.1, in which the material remains in the tetragonal phase. The experimental band gap is deduced from UV−vis absorption spectroscopy and displays a linear behavior as a function of bromine concentration. Density functional theory calculations are performed...
-
Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
-
Analysis and characterization of coordination compounds by resonance Raman spectroscopy
PublikacjaResonance Raman spectroscopy has become a powerful tool to study excited-state geometries, excited-state charge distributions and photoinduced reaction dynamics in coordination compounds. Due to their rich photophysical properties coordination compounds are utilized for a variety of applications ranging from DNA sensing to photocatalysis. This review features recent applications of various resonance Raman scattering techniques...
-
Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublikacjaABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
-
CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublikacjaA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
-
Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
-
Silver(I) complexes with nitrile ligands: New materials with versatile applications
PublikacjaIn the present study, the structure, thermal stability, conductive properties, and antimicrobial activity of silver(I) complexes with nitrile ligands were investigated. For the construction of the materials, 2-cyanopyridine (2-cpy), 4-cyanopyridine (4-cpy), 1,2-dicyanobenzene (1,2-dcb), and 1,3-dicyanobenzene (1,3-dcb) were used in addition to the silver nitrite and nitrate. Four new compounds were isolated and structurally characterized:...
-
Fluoride Content of Matcha Tea Depending on Leaf Harvest Time and Brewing Conditions
Publikacja -
Superconductivity in Bismuth Pyrochlore Lattice Compounds RbBi2 and CsBi2: The Role of Relativistic Effects
PublikacjaSuperconducting properties of two bismuthide intermetallic compounds, RbBi2 and CsBi2, were studied by means of experimental measurements and ab initio calculations. We show that in both compounds, the superconductivity emerges from the pyrochlore Bi lattice and its formation is heavily influenced by relativistic effects. Based on our analysis of the effect of spin–orbit coupling on the electron–phonon coupling, we suggest a possible...
-
Survivin expression in invasive pituitary gland adenomas with a diameter exceeding 20 mm
Publikacja -
CARDIOVASCULAR RISK FACTORS AMONG POLISH EMPLOYEES OF UNIFORMED SERVICES
PublikacjaObjectives: Employees of uniformed services (EoUS) were screened for cardiovascular risk factors. Material and Methods: A total of 1138 EoUS (age M±SD 49.9±6.0 years) and 263 controls (age M±SD 54.4±9.7 years) under the care of the cardiology clinic in Gdańsk, Poland,were included in the study. Medical history and blood samples were collected, and a physical examination was performed. Ten-year cardiovascular risk of death was...
-
Matriptase-2: monitoring and inhibiting its proteolytic activity
Publikacja -
Clinical Implications of mTOR Expression in Papillary Thyroid Cancer—A Systematic Review
Publikacja -
Diagnosis of preeclampsia in women with diabetic kidney disease
Publikacja -
Strong-coupling superconductivity of SrIr2 and SrRh2 : Phonon engineering of metallic Ir and Rh
PublikacjaExperimental and theoretical studies on superconductivity in SrIr2 and SrRh2 Laves phases are presented. The measured resistivity, heat capacity, and magnetic susceptibility confirm the superconductivity of these compounds with Tc = 6.07 and 5.41 K, respectively. Electronic structure calculations show that the Fermi surface is mostly contributed by 5d (4d) electrons of Ir (Rh), with Sr atoms playing the role of electron donors....
-
Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy
PublikacjaThis paper presents theoretical and experimental studies on the superconductivity of Pb0.64Bi0.36 alloy, which is a prototype of strongly coupled superconductors and exhibits one of the strongest coupling under ambient pressure among the materials studied so far. The critical temperature, the specific heat in the superconducting state, and the magnetic critical fields are experimentally determined. Deviations from the single-gap...