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Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
PublicationSum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra...
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublicationThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublicationThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Two dimensional modelling of the flood zones in the Vistula river valley in Warsaw
PublicationW artykule przedstawiono opis metodyki wyznaczania stref zalewu powodziowego na terenach miejskich. Rozprzestrzenianie się zalewu symulowano przy pomocy dwuwymiarowych równań de Saint-Venanta. Zasięg zalewu i strefy zagrożenia powodziowego przedstawiono w systemie GIS. Wykonano analizę zagrożenia powodziowego w dolinie Wisły w Warszawie.
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Two dimensional modeling of the flood zones in the Vistula river valley in Warsaw
PublicationPrzedstawiono metodę numerycznego wyznaczania stref zagrożenia powodziowego. Transformację fali powodziowej symulowano, używając dwuwymiarowych równań de Saint-Venanta. Zasięg zalewu i strefy zagrożenia powodziowego przedstawiono w systemie GIS. Wykonano analizę zagrożenia powodziowego w dolinie Wisły w Warszawie.
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Zastosowanie hydrodynamicznego modelu dwuwymiarowego do wyznaczania stref zalewowych w dolinie Wisły w Warszawie
PublicationW artykule przedstawiono proces wyznaczania stref powodziowych na terenach miejskich. Rozprzestrzenianie się powodzi modelowano przy pomocy równań wody płytkiej. Zasięg zalewu i strefy zagrożenia powodziowego przedstawiono w systemie GIS. Wykonano analizę zagrożenia powodziowego w dolinie Wisły w Warszawie.
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New Filtering Antimicrobial Nonwovens With Various Carriers for Biocides as Respiratory Protective Materials Against Bioaerosol
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Application of Olfactometry to Assess the Anti-Odor Properties of Filtering Facepiece Respirators Containing Activated Carbon Nonwovens
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New bioactive polymer filtering material composed of nonwoven polypropylene containing alkylammonium microbiocides on a perlite carrier
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Dipole-Bound Anions of Glycine Based on the Zwitterion and Neutral Structures
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Theoretical study of the dipole-bound anion (HPPH3)−
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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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Bi-dipole-bound anions
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Excited electronic states of the anion of 7,7,8,8-tetracyanoquinodimethane (TCNQ)
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Anab initiostudy of the betaine anion–dipole-bound anionic state of a model zwitterion system
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Analysis of pressure ratio in the intake in dependence on high-voltage behaviours
PublicationPower control in spark ignition engines by regulating the intake air is performed. The control unit needs information about the air pressure conditions which then enters the combustion chamber. The information about the intake air pressure is an important quantity for optimal control of combustion mixtures. The paper describes some types of sensors that are used to measure the air intake temperature. Air pressure in the intake...
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Nitrate and nitrite silver complexes with weakly coordinating nitriles
PublicationSimple system of weak nitrile ligands and silver nitrite/nitrate allowed the formation and isolation of coordination compounds of diverse nuclearity and dimensionality. The extension of the network does not enhance the luminescent properties of the ligands however it gives rise to the new MLCT bands in the visible region.
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Adaptation of various persons' identification techniques as a solution for security and safety
PublicationPrzedstawiono różne metody identyfikacji osób w oparciu o ich cechy biometryczne w zastosowaniu do bezpieczeństwa i zabezpieczeń. Takimi biometrycznymi cechami mogą być właściwości fizjologiczne jak odciski palców, kształt dłoni, właściwości tęczówki jak również cechy behawioralne jak sposób pisania lub wypowiadania się.
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Persons' identification techniques based on characteristic features of face
PublicationIstnieje wiele metod identyfikacji osób opartych na ich cechach charakterystycznych. Metody te ograniczone są poprzez warunki, w których zdjęcie zostało wykonane jak na przykład oświetlenie. Autorzy artykułu proponują zastosowanie rozmytych reguł decyzyjnych oraz skonstruowanie miary podobieństwa na podstawie względnych odległości pomiędzy niezmienniczymi w czasie cechami charakterystycznymi twarzy do usunięcia ograniczeń istniejących...
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Identyfikacja osób na podstawie cech twarzyz zastosowaniem logiki rozmytej
PublicationIstnieje wiele metod identyfikacji twarzyna podstawie zdjęcia, które pomimo swoich licznych zaletcharakteryzują się tym, że prawidłowa identyfikacja zależy odpodobnego w stosunku do zdjęcia znajdującego się w baziedanych oświetlenia, pozy czy miny identyfikowanej osoby.W artykule przedstawiono sposób na usuniecie ograniczeńistniejącego programu identyfikacyjnego Mug-Match Phantomas.Scharakteryzowano również założenia do metodypozwalającej...
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Techniki identyfikacji osób z wykorzystaniem indywidualnych cech biometrycznych.
PublicationPrzedstawiono różne metody identyfikacji osóbw oparciu o0 ich cechy biometryczne charakterystyczne dla każdego identyfikowanego obiektu. Mogą to byc właściwośći fizjologiczne, jak linie papilarne, kształt dłoni, cechy tęczówki, czy też właściwości behawioralne, jak sposób pisania, czy wypowiadania się. Podaje się ich zalety oraz wady, a takze błędy mogące wystąpić w trakcie identyfikacji. Znajomość zalet i wad podanych w pracy...
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Cadmium and lead content in gluten and gluten-free bread available on the Polish market – potential health risk to consumers
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Flood zones - a risk for the urban areas
PublicationPrzedstawiono 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...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe 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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Singlet and triplet excited states of a series of BODIPY dyes as calculated by TDDFT and DLPNO-STEOM-CCSD methods
PublicationThe 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...
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Risk of cadmium, lead and zinc exposure from consumption of vegetables produced in areas with mining and smelting past
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Badania porównawcze wpływu grubości ścianki powłoki o przekroju niekołowym, wykonanej z tworzywa GRP, w obiekcie gruntowo-powłokowym
PublicationW 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...
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Quasidegeneracy of Zwitterionic and Canonical Tautomers of Arginine Solvated by an Excess Electron
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Anab initiostudy of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
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Non-ionic and zwitterionic forms of neutral arginine – an ab initio study
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Low-Energy Tautomers and Conformers of Neutral and Protonated Arginine
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Frequency Diagnostics of Transformer Insulating Parameters
PublicationIn 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...
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Effect of glycosoaminoglycans on reconstitution of collagen fibrils
PublicationCelem 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....
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(MgO)n−(n=1–5)Clusters: Multipole-Bound Anions and Photodetachment Spectroscopy
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Health Risk Assessment of Exposure to Nitrates in Drinking Water Depending on the Source of Its Origin
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublicationThe 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...
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublicationIn 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...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-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...
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublicationThe 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...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe 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...
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Energy landscape and structural transformations of C38 penta-fullerene: The stabilizing role of octagons and insights into penta-octa-penta-fullerene
PublicationTheoretical 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...
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Gender differences in the perception of the Quality of College Life in Spanish University
PublicationThrough 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...
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Neuroeconomy and Neuromarketing: The Study of the Consumer Behaviour in the COVID-19 Context
PublicationTo 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...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublicationThe 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....
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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
PublicationCulvert 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...
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Toward Nano‐Specific In Silico NAMs: How to Adjust Nano‐QSAR to the Recent Advancements of Nanotoxicology?
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Thermodynamics of the thermal decomposition of calcium oxalate monohydrate examined theoretically
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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)
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Lead in human teeth dentine as a bio-indicator of environmental exposure to lead
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