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Wyniki wyszukiwania dla: QUANTUM CHEMISTRY SIMULATIONS
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Highly efficient organic electrophosphorescent light-emitting diodes with a reduced quantum efficiency roll off at large current densities.
PublikacjaW pracy opisano diody elektrofosforescencyjne zbudowane na bazie organicznych komplesów platyny PtOEP oraz Pt(thpy)2. Pokazano, ze mechanizmem ograniczjącym wydajność świecenia tych diod w zakresiedużych prądów elektycznych jest elektrycznopolowa dysocjacja ekscytonutrypletowego z transferem dziury na molekułę TPD.
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Extension of the Unres Package for Physics-Based Coarse-Grained Simulations of Proteins and Protein Complexes to Very Large Systems
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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
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<title>Cavity control system advanced modeling and simulations for TESLA linear accelerator and free electron laser</title>
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Molecular Simulations Using Boltzmann’s Thermally Activated Diffusion - Implementation on ARUZ – Massively-parallel FPGA-based Machine
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublikacjaPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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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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Innovations in Wastewater Treatment: Harnessing Mathematical Modeling and Computer Simulations with Cutting-Edge Technologies and Advanced Control Systems
PublikacjaThe wastewater treatment landscape in Central Europe, particularly in Poland, has undergone a profound transformation due to European Union (EU) integration. Fueled by EU funding and rapid technological advancements, wastewater treatment plants (WWTPs) have adopted cutting-edge control methods to adhere to EU Water Framework Directive mandates. WWTPs contend with complexities such as variable flow rates, temperature fluctuations,...
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Discrete element method simulations of fracture in concrete under uniaxial compression based on its real internal structure
PublikacjaThe paper describes experimental and numerical results of concrete fracture under quasi-static uniaxial compression. Experimental uniaxial compression tests were performed on concrete cubic specimens. Fracture in concrete was detected at the aggregate level by means of three non-destructive methods: three-dimensional X-ray microcomputed tomography, two-dimensional scanning electron microscope and manual two-dimensional digital...
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Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
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New model simulations of the global atmospheric electric circuit driven by thunderstorms and electrified shower clouds: The roles of lightning and sprites
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Large eddy simulations of wall-bounded flows using a simplified immersed boundary method and high-order compact schemes
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Simulations of spacing of localized zones in reinforced concrete beams using elasto-plasticity and damage mechanics with non-local softening
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening
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Application of the discrete Green's function-based antenna simulations for excitation of the total-field/scattered-field interface in the FDTD method
PublikacjaIn this article, the discrete Green's function formulation of the finite-difference time-domain (DGF-FDTD) method is proposed for simulation of wire antennas irradiating inhomogeneous dielectric scatterers. Surface equivalence theorem in the discrete domain is used to separate the problem into an inhomogeneous domain and a wire antenna that are simulated with the use of FDTD and DGF-FDTD, respectively. Then, the excitation of the...
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Examples of numerical simulations of two-dimensional unsaturated flow with VS2DI code using different interblock conductivity averaging schemes
PublikacjaFlow in unsaturated porous media is commonly described by the Richards equation. This equation is strongly nonlinear due to interrelationships between water pressure head (negative in unsaturated conditions), water content and hydraulic conductivity. The accuracy of numerical solution of the Richards equation often depends on the method used to estimate average hydraulic conductivity between neighboring nodes or cells of the numerical...
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Simulations of spacing of localized zones in reinforced concrete beams using elastic-plasticity and damage mechanics with non-local softening
PublikacjaArtykuł omawia obliczanie belek żelbetowych z uwzględnieniem lokalizacji odkształceń. Obliczenia wykonano przy zastosowaniu MES na bazie sprężysto-plastycznego prawa konstytutywnego i modelu zniszczeniowego uwzględniającego degradację sztywności rozszerzonego o długość charakterystyczną mikrostruktury za pomocą teorii nielokalnej.
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublikacjaW artykule przedstawiono wyniki obliczeniowych symulacji zachowania betonu w warunkach dynamicznych stosując sprężysto-lepko-plastyczny model z nielokalnym osłabieniem. Wykonano obliczenia dla ściskania jednoosiowego, rozciągania jednoosiowego i zginania. Dla dużych prędkości obciążenia uwzględniono fragmentację materiału. Wyniki porównano z doswiadczeniami.
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Mesoscopic simulations of a fracture process in reinforced concrete beam in bending using a 2D coupled DEM/micro-CT approach
PublikacjaW tej pracy zbadano numerycznie w warunkach 2D złożony proces pękania w krótkiej prostokątnej belce betonowej wzmocnionej jednym prętem podłużnym (bez zbrojenia pionowego) i poddanej quasi-statycznemu zginaniu w trzech punktach. Krytyczne pęknięcie poprzeczne w belce spowodowało jej uszkodzenie podczas doświadczenia. Symulacje numeryczne przeprowadzono klasyczną metodą elementów dyskretnych (DEM). Przyjęto trójfazowy opis betonu:...
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New chromogenic substrates of human neutrophil cathepsin G containing non-natural aromatic amino acid residues in position P1 selected by combinatorial chemistry methods
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Do morphometric parameters and geological conditions determine chemistry of glacier surface ice? Spatial distribution of contaminants present in the surface ice of Spitsbergen glaciers (European Arctic)
PublikacjaAbstract The chemism of the glaciers is strongly determined by long-distance transport of chemical substances, and their wet and dry deposition on the glacier surface. This paper concerns spatial distribution of metals, ions, and dissolved organic carbon, as well as the differentiation of physicochemical parameters (pH, electrical conductivity) determined in ice surface samples collected from four Arctic glaciers during the summer...
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Comparison of Cu1.3Mn1.7O4 spinels doped with Ni or Fe and synthesized via wet chemistry and solid-state reaction methods, designed as potential coating materials for metallic interconnects
PublikacjaThe influence of the method applied to synthesize Cu-Mn-O spinel was evaluated. The methods selected for the investigation were EDTA gel processes and solid-state reaction synthesis. From the obtained powders, sinters were prepared and assessed in terms of their properties as potential coating materials. Additionally, the influence of Ni and Fe dopants was evaluated. The results show that the EDTA gel processes method seems to...
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Relativity of arithmetic as a fundamental symmetry of physics
PublikacjaArithmetic operations can be defined in various ways, even if one assumes commutativity and associativity of addition and multiplication, and distributivity of multiplication with respect to addition. In consequence, whenever one encounters ‘plus’ or ‘times’ one has certain freedom of interpreting this operation. This leads to some freedom in definitions of derivatives, integrals and, thus, practically all equations occurring in...
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Comparative study of donor-induced quantum dots in Si nano-channels by single-electron transport characterization and Kelvin probe force microscopy
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N-doped carbon nanospheres as selective fluorescent probes for mercury detection in contaminated aqueous media: chemistry, fluorescence probing, cell line patterning, and liver tissue interaction
PublikacjaA precise nano-scale biosensor was developed here to detect Hg2+ in aqueous media. Nitrogen-doped carbon nanospheres (NCS) created from the pyrolysis of melamine–formaldehyde resin were characterized by FESEM, XRD, Raman spectra, EDS, PL, UV–vis spectra, and N2 adsorption–desorption, and were used as a highly selective and sensitive probe for detecting Hg2+ in aqueous media. The sensitivity of NCS to Hg2+ was evaluated by photoluminescence...
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Hybrid Monte-Carlo simulations of fluorescence anisotropy decay in disordered two-component systems in the presence of forward and back energy transfer
PublikacjaW pracy przedstawiono hybrydowy algorytm symulacji Monte Carlo zaniku anizotropii emisji fluorescencji w układach dwuskładnikowych z uwzględnieniem prostego i powrotnego transferu energii. Poprawność nowego algorytmu symulacji Monte Carlo zweryfikowano poprzez porównanie z wynikami obliczeń teoretycznych otrzymanymi w ramach modelu SCDM i z wynikami standardowej symulacji Monte Carlo (algorytm 'step by step').
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Hybrid Monte-Carlo simulations of fluorescence anisotropy decayin three-component donor-mediator-acceptor systems in the presenceof energy transfer
PublikacjaW pracy przedstawiono nowy hybrydowy algorytm symulacji Monte-Carlo układu trójskładnikowego donor-mediator-akceptor. Działanie algorytmu zilustrowano na przykładzie zaników anizotropii emisji fluorescencji powyższego układu. Porównano wyniki hybrydowej symulacji Monte-Carlo z wynikami klasycznej metody ''step by step''. Stwierdzono bardzo dobrą zgodność wyników obu symulacji, przy czym algorytm hybrydowy wymaga znacznie krótszego...
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Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublikacjaG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublikacjaAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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High pressure and time resolved studies of optical properties of n-type doped GaN/AlN multi-quantum wells: Experimental and theoretical analysis
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublikacjaAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Trees as a Shading System for Streets on the East–West Axis: Computer Simulations for the Selected Geometrical Proportions of Building Developments in Humid Continental Climate
PublikacjaThe study is aimed at investigating the possibilities for solar protection provided to the street canyon located on the E–W axis and with the following profiles: shallow (height/width (H/W) = 0.2, 0.6, and 1) and deep (H/W = 2) by two rows of trees located at a distance of 3 m away from southern and northern façades. The research was based on numerical simulation analyses conducted in the Rhinoceros® program, with the application...
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Hydraulic fracturing process in rocks – small-scale simulations with a novel fully coupled DEM/CFD-based thermo-hydro-mechanical approach
PublikacjaW artykule przedstawiono dwuwymiarową (2D) symulację numeryczną szczelinowania hydraulicznego w małej skali przeprowadzoną w próbkach skał posiadających pojedynczą szczelinę wtryskową. Wykorzystano unikalny model termo-hydro-mechaniczny (THM) w skali porów oparty na DEM/CFD do symulacji dwufazowego laminarnego przepływu płynu (wody i gazu) z przenoszeniem ciepła w nienasyconych materiałach porowatych o niskiej porowatości. Korzystając...
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An approach to constructing genuinely entangled subspaces of maximal dimension
PublikacjaGenuinely entangled subspaces (GESs) are the class of completely entangled subspaces that contain only genuinely multiparty entangled states. They constitute a particularly useful notion in the theory of entanglement but also have found an application, for instance, in quantum error correction and cryptography. In a recent study (Demianowicz and Augusiak in Phys Rev A 98:012313, 2018), we have shown how GESs can be efficiently...
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Discussion of “Axisymmetric Simulations of Cone Penetration in Saturated Clay” by Diane M. Moug, Ross W. Boulanger, Jason T. DeJong, and Robert A. Jaeger
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Extending loophole-free nonlocal correlations to arbitrarily large distances
PublikacjaQuantum theory allows spatially separated observers to share nonlocal correlations, which enable them to accomplish classically inconceivable information processing and cryptographic feats. However, the distances over which nonlocal correlations can be realized remain severely limited due to their high fragility to noise and high threshold detection efficiencies. To enable loophole- free nonlocality across large distances, we introduce...
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Maximum transportation growth in energy and solute particles in Prandtl martial across a vertical 3D-heated surface: Simulations achieved using by finite element approach
PublikacjaThe goal of this study is to determine the maximum energy and solute particles' transportation growth in a 3D-heated region of Prandtl martial through a dynamic magnetic field. The effects of this field on the properties of solvent molecules and heat conduction are studied. A correctly stated functional method and a finite element approach are comparable to a certain type of differential equations. In order demonstrate the effects...
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A standard analytical method as the common good and pollution abatement measure
PublikacjaA standard method can be considered as a common-good “resource,” and the solution to “the commons” problems usually lies in societal self-organization. The multi-criteria decision analysis (MCDA) was applied to model complex phenomena, such as the standard selection for imidacloprid determination. In this process, the standard was self-selected by the analytical chemistry society. The results show that analytical chemistry is a...
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The role of low-energy electrons in the charging process of LISA test masses
PublikacjaThe estimate of the total electron yield is fundamental for our understanding of the test-mass charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) Pathfinder mission and in the forthcoming gravitational wave observatory LISA. To unveil the role of low energy electrons in this process owing to galactic and solar energetic particle events, in this work we study the interaction of keV and sub-keV...
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ON THE NON-LOCALITY OF TRIPARTITE NON-SINGALING BOXES EMERGING FROM WIRINGS
PublikacjaIt has been recently shown, that some of the tripartite boxes admittin g bilocal decom- position, lead to non-locality under wiring operation applied to t wo of the subsystems [R. Gallego et al. Physical Review Letters 109 , 070401 (2012)]. In the following, we study this phenomenon quantitatively. Basing on the known classes of bo xes closed un- der wirings, we introduce multipartite monotones which are count erparts of bipartite ones...
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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Toward Mechanosynthesis of Diamondoid Structures: VI. Quantum-Chemical Molecular Dynamics Comparison of Conditions for the STM Tip Driven Mechanosynthesis on Hydrogenated Si(111), Si(110) and Si(100) Surfaces.
Publikacjamożliwość prototypowania przejściowych generacji nano-urządzeń otrzymanych drogą pozycjonowanej mechanosyntezy za pomocą stm wyposażonego w ostrze typu swcnt są analizowane metodą kwantowo-chemicznej dynamiki molekularnej. proponowana strategia syntezy polega na insercji atomów si oraz cząsteczek sih2 we wiązania si-h na uwodornionej powierzchni si(111), si(110) oraz si(100) kryształu krzemu. rezultaty modelowania sugerują, że...
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NATURAL DEEP EUTECTIC SOLVENTS IN EXTRACTION PROCESS
PublikacjaDeveloping new, eco-friendly solvents which would meet technological and economic demands is perhaps the most popular aspects of Green Chemistry. Natural deep eutectic solvents (NADES) fully meet green chemistry principles. These solvents offer many advantages including biodegradability, low toxicity, sustainability, low costs and simple preparation. This paper provides an overview of knowledge regarding NADES with special emphasis...
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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Electrochemistry from first-principles in the grand canonical ensemble
PublikacjaProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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A derivatisation agent selection guide
PublikacjaThe development of new tools for providing high quality information in a cost-effective and expeditious way is one of the main aims of analytical chemistry. Remarkably, the introduc- tion of the 12 principles of green chemistry paved the way forward for the development of analytical methodologies that are, ideally, inherently safe for the operator and the environ- ment, with the least possible consumption of energy and chemicals,...
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Toward Mechanosynthesis of diamondoid structures: III. Quantum-chemical study of silylene molecule and silicon atom transfer mechanism from caped SWCNT tip to the reaction center on a hydrogenated Si(111) surface
PublikacjaOpublikowana wcześniej (Modelling Simul. Mater. Sci. Eng., Vol. 7, 1999, pp. 43-58) strategia mechanosyntezy struktur krzemu na uwodornionej płaszczyźnie Si(111) została poszerzona poprzez uwzględnienie ostrza w postaci zamkniętej SWCNT jako urządzenia kontrolującego położenie cząsteczki sililenu oraz atomu krzemu.
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AGREE—Analytical GREEnness Metric Approach and Software
PublikacjaGreen analytical chemistry focuses on making analytical procedures more environmentally benign and safer to humans. The amounts and toxicity of reagents, generated waste, energy requirements, the number of procedural steps, miniaturization, and automation are just a few of the multitude of criteria considered when assessing an analytical methodology’s greenness. The use of greenness assessment criteria requires dedicated tools. We...