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Wyniki wyszukiwania dla: QUANTUM-CHEMICAL CALCULATIONS
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Physical and chemical basis of energy generation
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Mobile chromatographs and spectrometers for the analysis of chemical warfare agents
PublikacjaThis article describes the technological state of readiness regarding mobile chromatographs and spectrometers and their appiicability for the analysis of chemical warfare agents (CWAs), degradation products, simulants, and precursors.
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Calculations of the resistance values of 20 thermistors at 0°C
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Direct detection of quantum entanglement
PublikacjaPoddano dyskusji teorię splątania w kontekście historycznym. Omówiono detekcję splątania przy użyciu sieci złożonej z bramek kwantowych.
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Probing the structure of quantum mechanics
PublikacjaWstęp do problemów dotyczących struktury mechaniki kwantowej, a w szczegółności związanych z jej nieliniowością, nielokalnością, a także problemami aks-jomatyzacji i wykorzystaniem zjawisk kwantowych do budowy komuterów.
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A macroscopic device for quantum computation
PublikacjaPrzeanalizowano mechaniczny model kwantowego układu 2-bitowego. Model jest zilustrowany algorytmem Deutscha i Arvinda.
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Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublikacjaFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Własności kwantowe przemian energetycznych zachodzących w silnikach o zapłonie samoczynnym = Quantum properties of energy transformation in diesel engines
PublikacjaW pracy uzasadniono, że w badaniach własności energetycznych silników spalinowych o zapłonie samoczynnym należy uwzględnić istniejącą w ich eksploatacji przypadkowość i nieprzewidywalność zdarzeń. Nawiązano do osiągnięć mechaniki kwantowej wskazując na wynikający z nich postulat, że wielkości nazywane komplementarnymi, mają istotną własność, która polega na tym, że niemożliwy jest jednoczesny i zarazem dokładny pomiar ich wartości....
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High-pressure and thermal properties of γ-Mg2SiO4 from first-principles calculations
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Lattice dynamics and elasticity of silver thiogallate (AgGaS2) from ab initio calculations
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Chemical properties of bismuth telluride – carbon composites.
Dane BadawczeCarbon nanotubes and amorphous carbon have been introduced into bismuth telluride matrix (in 0.15 and 0.30 wt % ratio) in order to investigate influence of carbon on composite’s thermoelectric properties. Composites with well-dispersed additives have been obtained by sonication and ball-milling. Chemical composition of materials was confirmed by XPS...
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Advances in Quantum Chemistry
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EPJ Quantum Technology
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Quantum Science and Technology
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Quantum Beam Science
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Advanced Quantum Technologies
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QUANTUM INFORMATION & COMPUTATION
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PROGRESS IN QUANTUM ELECTRONICS
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AVS Quantum Science
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IET Quantum Communication
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Radiophysics and Quantum Electronics
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Quantum Machine Intelligence
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Quantifying Contextuality
PublikacjaContextuality is central to both the foundations of quantum theory and to the novel information processing tasks. Despite some recent proposals, it still faces a fundamental problem: how to quantify its presence? In this work, we provide a universal framework for quantifying contextuality. We conduct two complementary approaches: (i) the bottom-up approach, where we introduce a communication game, which grasps the phenomenon of...
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Determination of aminoglycoside antibiotics: current status and future trends
PublikacjaThe use of aminoglycoside antibiotics is prevalent in medicine and agriculture. Their overuse increases their mobility in the environment, resulting in a need for reliable methods for their determination in a variety of matrices. However, the properties of aminoglycosides, in particular their high polarity, make the development of such methods a non-trivial task, inciting researchers to tackle this complex issue from different...
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Spinon excitations in the quasi-one-dimensional S=12 chain compound Cs4CuSb2Cl12
PublikacjaThe spin−1/2 Heisenberg antiferromagnetic chain is ideal for realizing one of the simplest gapless quantum spin liquids (QSLs), supporting a many-body ground state whose elementary excitations are fractional fermionic excitations called spinons. Here we report the discovery of such a one-dimensional (1D) QSL in Cs4CuSb2Cl12. Compared to previously reported S=1/2 1D chains, this material possesses a wider temperature range over...
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Computer-Aided Calculations of Earth Potential Rise in High Voltage Overhead Lines
PublikacjaHigh voltage overhead power lines with earth wires comprise towers made of conductive material. Some towers are in locations where people can be expected to be either for a long time or for a short time but very frequently. Evaluation of shock hazard near such towers requires calculation of line-to-earth short-circuit current, earth current and especially earth potential rise. Number of towers in high voltage power lines can exceed...
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A history of the physical and chemical stability of pharmaceuticals : a review
Publikacja: There is a great need for a broad range review of stability tests of active pharmaceutical ingredients (APIs) in comparison with current requirements contained in the pharmacopoeia. This review focuses on a pharmaceutical history of physical and chemical stability determination. Traditional knowledge must be considered in the context of physical stability, while new knowledge must be applied and acquired in terms of identification...
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublikacjaWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...
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The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6
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Amperometric sensing of chemical oxygen demand at glassy carbon and silicon electrodes modified with boron-doped diamond
Publikacja.A boron-doped diamond (BDD) sensor is proposed for effective detection of chemical oxygen demand (COD) by means of amperometric technique. Boron-doped diamond thin films, acting as active sensors, were deposited on both silicon wafer and glassy carbon (GC) substrates by microwave plasma assisted chemical vapour deposition. SEM micrographs showed that BDD–Si displays triangle-faceted crystallites ca. 0.5–3 μm in size, while BDD–GC...
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A novel luminescent chemical sensor for the determination of Pb 2+ and Cu 2+ ions
PublikacjaSilica xerogel surface grafted with aminopropyl (PrNH2) groups was additionally treated by cetyltrimethylammonium bromide (CTAB) surfactant and ascorbic acid (asc) in alkaline solution. This material symbolized as SiO2-PrNH2-CTAB/asc, proved to be a stable luminescent material, exhibited an emission band peaked at 393 nm under excitation wavelength 335 nm. Time evolution of the band intensity suggests changes of defect concentration...
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Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies...
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Mixed, quantum-classical description of electron density transfer in the collision process
PublikacjaIn this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a S3+- H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schrödinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing detailed...
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Chemical identification of rubber fender sample and hardness and density measurements
PublikacjaScope of testing: Chemical identification of rubber fender sample and hardness and density measurements. - Raport z badań zleconych - Numer umowy: 031178
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Displacements of chimney in the light of computer calculations and surveying
PublikacjaThe article presents the numerical analysis of reinforced concrete chimney displacements, which was carried out geodetic measurements.
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First-principles calculations of the lattice dynamics of CuInSe2
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LattE- first-principles lattice energy calculations
PublikacjaCrystal engineering is currently attracting much interest. Its aim is to create materials of predefined properties fulfilling the requirements imposed by the applications. There are several parameters describing crystal structures, but the most important one is probably the energy of a crystal lattice. It is the energy released by the system when crystalline solid is formed out of molecules or ions in gaseous phase. Approximate...
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Basis of Chemical Technology - Lab - 2023/2024
Kursy Online -
Basis of Chemical Technology - Lab - 2022/2023
Kursy Online -
Basis of Chemical Technology - Project 2023-2024
Kursy Online -
Advances in Chemical Technology I 2023/2024
Kursy Online -
Basis of Chemical Technology - Project 2023-2024
Kursy Online -
Marek Czachor prof. dr hab.
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublikacjaThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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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...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublikacjaInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Toxicity and chemical analyses of airport runoff waters in Poland
PublikacjaThe aim of this study was to assess the ecotoxicological effects of various compounds in complex airport effluents using a chemical and ecotoxicological integrated strategy. The present work deals with the determination of sum of PCBs, PAHs, pesticides, cations, anions, phenols, anionic, cationic, non-ionic detergents, formaldehyde and metals – as well as TOC and conductivity – in runoff water samples collected from 2009 to 2011...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....