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wszystkich: 30
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Wyniki wyszukiwania dla: MCSCF (CASSCF)
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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...
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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...
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Antimicrobial and antioxidant activities of Cinnamomum cassia essential oil and its application in food preservation
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An inclination in Thermal Energy Using Nanoparticles with Casson Liquid Past an Expanding Porous Surface
PublikacjaPhysical aspects of inclined MHD nanofluid towards a stretching sheet embedded in a porous medium are visualized. Two types of nanoparticles are used named as copper and alumna dioxide with water as base fluid. Similarity transformations are used to convert the partial differential equations into the set of ordinary differential equation. Closed solutions are found to examine the velocity and the temperature profiles. It is examined...
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Time fractional analysis of Casson fluid with application of novel hybrid fractional derivative operator
PublikacjaA new approach is used to investigate the analytical solutions of the mathematical fractional Casson fluid model that is described by the Constant Proportional Caputo fractional operator having non-local and singular kernel near an infinitely vertical plate. The phenomenon has been expressed in terms of partial differential equations, and the governing equations were then transformed in non-dimensional form. For the sake of generalized...
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Mechanism of Solute and Thermal Characteristics in a Casson Hybrid Nanofluid Based with Ethylene Glycol Influenced by Soret and Dufour Effects
PublikacjaThis article models a system of partial differential equations (PDEs) for the thermal and solute characteristics under gradients (concentration and temperature) in the magnetohydrodynamic flow of Casson liquid in a Darcy porous medium. The modelled problems are highly non-linear with convective boundary conditions. These problems are solved numerically with a finite element approach under a tolerance of 10−8. A numerical algorithm...
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Double-diffusive natural convection energy transfer in magnetically influenced Casson fluid flow in trapezoidal enclosure with fillets
PublikacjaThe prime motive of this disquisition is to deal with mathematical analysis of natural convection energy transport driven by combined buoyancy effects of thermal and solutal diffusion in a trapezoidal enclosure. Casson fluid rheological constitutive model depicting attributes of viscoelastic liquids is envisioned. The influence of the inclined magnetic field governed by Lorentz field law is also considered. To raise the essence...
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Fluid structure interaction study of non-Newtonian Casson fluid in a bifurcated channel having stenosis with elastic walls
PublikacjaFluid–structure interaction (FSI) gained a huge attention of scientists and researchers due to its applications in biomedical and mechanical engineering. One of the most important applications of FSI is to study the elastic wall behavior of stenotic arteries. Blood is the suspension of various cells characterized by shear thinning, yield stress, and viscoelastic qualities that can be assessed by using non-Newtonian models. In this...
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Non-Coaxially Rotating Motion in Casson Martial along with Temperature and Concentration Gradients via First-Order Chemical Reaction
PublikacjaThe effect of non-coaxial rotation on the transport of mass subjected to first-order chemical reaction is studied analytically. The effects of thermal radiation, buoyancy, constructive and destructive chemical reactions along with Casson fluid in rotating frame are discussed. Time evolution of primary and secondary velocities, energy and solute particles are analyzed. The behavior of flow under the variation of intensity of magnetic...
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Thermal analysis of Magnetohydrodynamics (MHD) Casson fluid with suspended Iron (II, III) oxide-aluminum oxide-titanium dioxide ternary-hybrid nanostructures
PublikacjaThis study is carried out to enhance and analyze the thermal performance of non-Newtonian Casson fluid by immersing Ternary hybrid nanoparticles Fe3O4-Al2O3-TiO2 uniformly. To model the behaviour of such complex phenomena mathematically, a system of complex transport differential equations is developed by utilizing a non-Fourier heat transfer model for energy transport. The non-dimensional system of transport equations involving...
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Investigation of the Antifungal Activity and Mode of Action of Thymus vulgaris, Citrus limonum, Pelargonium graveolens, Cinnamomum cassia, Ocimum basilicum, and Eugenia caryophyllus Essential Oils
PublikacjaThe antimicrobial activity of plant oils and extracts has been recognized for many years. In this study the activity of Thymus vulgaris, Citrus limonum, Pelargonium graveolens, Cinnamomum cassia, Ocimumbasilicum, and Eugenia caryophyllus essential oils (EOs) distributed by Pollena Aroma (Nowy Dwór Mazowiecki, Poland) was investigated against a group of 183 clinical isolates of C. albicans and 76 isolates of C. glabrata. All of...
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Design of a Multidomain IMS/NGN Service Stratum
PublikacjaThe paper continues our research concerning the Next Generation Network (NGN), which is standardized for delivering multimedia services with strict quality and includes elements of the IP Multimedia Subsystem (IMS). A design algorithm for a multidomain IMS/NGN service stratum is proposed, which calculates the necessary CSCF servers CPU message processing times and link bandwidths with respect to the given maximum values of mean...
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublikacjaThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Theoretical study of highly-excited states of KRb molecule
PublikacjaSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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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...
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Wydajność przetwarzania żądań usług uwarunkowanych czasowo realizowanych w sieci IMS/NGN
PublikacjaW rozprawie dokonano przeglądu stanu implementacji koncepcji IMS/NGN, a także modeli systemów obsługi z oczekiwaniem pod kątem zastosowania dla serwerów i łączy w modelu analitycznym wielodomenowej sieci IMS/NGN. Przedstawiono założenia dla tego modelu oraz metodologię obliczeń i analizy wyników: średnich czasów E(CSD) zestawiania i E(CDD) rozłączenia połączenia dla scenariuszy połączeń zakończonych sukcesem. Opisano założenia,...
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On Adaptive Spectrum Estimation of Multivariate Autoregressive Locally Stationary Processes
PublikacjaAutoregressive modeling is a widespread parametricspectrum estimation method. It is well known that, in the caseof stationary processes with unknown order, its accuracy canbe improved by averaging models of different complexity usingsuitably chosen weights. The paper proposes an extension of thistechnique to the case of multivariate locally stationary processes.The proposed solution is based on local autoregressive...
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System bezpieczeństwa dla współpracującego robota przemysłowego na bazie kamer głębi
PublikacjaW artykule zarysowano problematykę robotyzacji małych przedsiębiorstw, w szczególności aspekt robotyzacji z uwzględnieniem robotów współpracujących. Szeroko omówiono zagadnienie robotów współpracujących oraz bezpieczeństwa człowieka podczas takiej współpracy. Przedstawiono również najbardziej popularne systemy bezpieczeństwa w odniesieniu do obowiązujących norm. W głównej części artykułu przedstawiono Cooperating Automaton System...
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Ultrashort Opposite Directed Pulses Dynamics with Kerr Effect and Polarization Account
PublikacjaWe present the application of projection operator methods to solving the problem of the propagation and interaction of short optical pulses of different polarizations and directions in a nonlinear dispersive medium. We restrict ourselves by the caseof one-dimensional theory, taking into account material dispersion and Kerr nonlinearity. The construction of operators is delivered in two variants: for the Cauchy problem and for the...
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Scanning networks with cactus topology
PublikacjaThe family of Pursuit and Evasion problems is widelystudied because of its numerous practical applications,ranging from communication protocols to cybernetic andphysical security. Calculating the search number of a graphis one of most commonly analyzed members of this problemfamily. The search number is the smallest number of mobileagents required to capture an invisible and arbitrarily fastfugitive, for instance piece of malicious...
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Probing the Magnetic Anisotropy of Co(II) Complexes Featuring Redox-Active Ligands
PublikacjaCoordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work...
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Soil quality index applied to Cucurbit production (Chaco, Argentina)
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Essential Oils, Silver Nanoparticles and Propolis as Alternative Agents Against Fluconazole Resistant Candida albicans, Candida glabrata and Candida krusei Clinical Isolates
PublikacjaDevelopment of effective and safe therapeutic treatment of fungal infections remains one of the major challenge for modern medicine. The aim of presented investigation was to analyze the in vitro antifungal activity of selected essential oils, ethanolic extracts of propolis and silver nanoparticles dropped on TiO2 against azole-resistant C. albicans (n = 20), C. glabrata (n = 14) and C. krusei (n = 10) clinical isolates. Among...
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BIODIVERSITY OF YEASTS ISOLATED FROM CAVES OF THE POLISH TATRA MOUNTAINS, AND ITS BIOTECHNOLOGICAL POTENTIAL
PublikacjaMost of the Earth’s biosphere is permanently or periodically exposed to temperatures below 5°C. Cold habitats harbor a wide diversity of psychrophiles. For many years Antarctica has been the geographic area preferred for studying the diversity and properties of cold-adapted microorganisms. However, the non-Antarctic habitats like Himalayas or Alps are also extensively explored. The Tatra Mountains are Europe’s second-highest massif...
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Essential oils as potential anti-staphylococcal agents
PublikacjaAntibiotic therapy of staphylococcal mastitis is characterized by significantly lower cure rates compared to infections caused by other microorganisms. Thus, it is necessary to search for new, alternative, non-antibiotic agents that are effective in the eradication of these bacteria. The aim of our research was to investigate the antimicrobial, especially anti-staphylococcal potential of a large collection (n=36) of essential oils...
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Environmental Role of Rime Chemistry at Selected Mountain Sites in Poland
PublikacjaThe results of field experiments on fog pollutantdeposition enhanced by local mountain climate, completed by thedendrochronological analysis of the forest response, are presentedin this paper. In spite of their low absolute altitude (1,000-1,600 ma.s.l), the Sudetes and the Silesian Beskid form a noticeable orographicbarrier for the airflow of the humid Atlantic air masses.This results in the increase of cloudiness and fog frequency...
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Noise Generated by Tyres Designet for Electric Vehicles - Results of Laboratory Experiments
PublikacjaA few years ago, electric and hybrid vehicles were rarely seen on public roads and were considered more as exotic curiosities or even as a sign of extravagance than a practical means of transport. Nowadays the situation has changes significantly. This was caused both by the technical development and legislative actions, as well as the organizational nature promoting the purchace and use of low emission vehicles. Electric vehicles...
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40th EASD Annual Meeting of the European Association for the Study of Diabetes
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