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Search results for: quantum%20physics
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The acid strength of the datively bound complexes involving AlF3 lone pair acceptor and various lone pair donors
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AlF4 superhalogen as the trigger-compound initiating the radical-substitution reactions
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Shape resonance of the ethylene anion stabilized in a molecular trap
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The saturation of the excess electron binding energy in AlnF3n+1- (n= 1–5) anions
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Unusual structures of Mg2F5- superhalogen anion
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Electron detachment energies in high-symmetry alkali halide solvated-electron anions
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An excess electron bound to urea oligomers. II. Chains and ribbons
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Anab initiostudy of the betaine anion–dipole-bound anionic state of a model zwitterion system
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An ab initio study on BeX3− superhalogen anions (X = F, Cl, Br)
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Ionizing benzene with superhalogens
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An excess electron binding to the `purple' zwitterion quinonoid
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Covalent conjugation of graphene oxide with methotrexate and its antitumor activity
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Single-wall carbon nanotubes based anticancer drug delivery system
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Iron filled single-wall carbon nanotubes – A novel ferromagnetic medium
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Carbon nanotubes decorated by mesoporous cobalt oxide as electrode material for lithium-ion batteries
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The catalytic potential of high-κ dielectrics for graphene formation
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A comparison of tribological properties of nanolubricants containing carbon nanotori and additional additives
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Reduced diameter distribution of single-wall carbon nanotubes by selective oxidation
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Efficient production of B-substituted single-wall carbon nanotubes
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Bulk synthesis of carbon-filled silicon carbide nanotubes with a narrow diameter distribution
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Impedance spectroscopy of BaTiO3 cubes suspended in lossy liquids as a physical model of two-phase system
PublicationTechniki spektroskopii impedancyjnej zostały wykorzystane do analizy modelu fizycznego w układzie dwufazowym w celu wyznaczanie stałej dielektrycznej dielektryka umieszczonego w cieczy. Badania eksperymentalne przeprowadzono z użyciem BaTiO3 jako materiału dielektrycznego, który został przygotowany jako kostki o jednakowej wielkości 2x2x1 mm3.
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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Theoretical pKa prediction of O-phosphoserine in aqueous solution
PublicationSprawdzono zdolność modelu polaryzowalnego kontinuum (PCM) do przewidywania wartości pKa w roztworze wodnym dla O-fosfoseryny (P-Ser). Obliczenia przeprowadzono w ramach teorii funkcjonału gęstości (DFT) przy użyciu funkcjonałów B3LYP i M06-2X oraz baz 6-31+G(d) and 6-31+G(d,p). Obliczenia na poziomie B3LYP/6-31+G(d,p) przy użyciu modelu solwatacji SMD zapewniają doskonałą zgodność z doświadczeniem, pod warunkiem uwzględnienia...
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Control of mass concentration of reagents by sound in a gas with nonequilibrium chemical reactions
PublicationThe weakly nonlinear dynamics of a chemically reacting gas is studied. Nonlinear interaction of acoustic and nonacoustic types of motion are considered. We decompose the base equations using the relationships of the gas-dynamic perturbations specific for every type of motion. The governing equation for the mass fraction of a reagent influenced by dominating sound is derived and discussed. The conclusions concern the equilibrium...
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Nonlinear generation of non-acoustic modes by low-frequency sound in a vibrationally relaxing gas
PublicationTwo dynamic equations referring to a weakly nonlinear and weakly dispersive flow of a gas in which molecular vibrational relaxation takes place. are derived. The first one governs an excess temperature associated with the thermal mode, and the second one describes variations in vibrational energy. Both quantities refer to non-wave types of gas motion. These variations are caused by the nonlinear transfer of acoustic energy into...
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Analysis of the image force effects on the recombination at the donor-acceptor interface in organic bulk heterojunction solar cells
PublicationWe consider the influence of image force effects on the recombination at the donor-acceptor interface in organic bulk heterojunction solar cells. The conclusion is that the charge carriers of one sign located in the material with lower permittivity recombine at the boundary between donor and acceptor phases. This process competes with the recombination of opposite sign charge carriers, leading to the reduction of the Langevin-type...
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Fragmentation of isoxazole molecules by electron impact in the energy range 10-85 eV
PublicationBadano fragmentację cząsteczek isoxazolu w zderzeniach z elektronami metodą wzbudzenia optycznego. Obserwowano linie wzbudzonego wodoru z serii Balmera oraz pasma emisyjne fragmentów CH oraz CN. Zmierzono bezwzględne wartości emisyjnych przekrojów czynnych.
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Superconductivity of 80NbN-20SiO2 granular films
PublicationPraca przedstawia badania właściwości nadprzewodzących warstw 80%NbN-20%SiO2 (procent molowy) o różnej grubości otrzymanych metodą zol-żel. Przejście nadprzewodzące badanych warstw mierzone w polu magnetycznym jest szerokie, co wyjaśnione zostało termicznie aktywowanym płynięciem pola magnetycznego wnikającego do próbki. W wysokich polach zaobserwowano w badanych warstwach indukowane polem magnetycznym przejście nadprzewodnik -...
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Multimode systems of nonlinear equations: derivation, integrability, and numerical solutions
PublicationWe consider the propagation of electromagnetic pulses in isotropic media taking a third-order nonlinearityinto account. We develop a method for transforming Maxwell's equations based on a complete set ofprojection operators corresponding to wave-dispersion branches (in a waveguide or in matter) with thepropagation direction taken into account. The most important result of applying the method is a systemof equations describing the...
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Fourier transform infrared spectroscopic and theoretical study of water interactions with glycine and its N-methylated derivatives
PublicationZbadano hydratację glicyny i jej metylowych pochodnych: N-metyloglicyny (NMG), N,N-dimetyloglicyny (DMG) i N,N,N-trimetyloglicyny (TMG) przy wykorzystaniu spektroskopii FTIR, z zastosowaniem cząsteczki HDO jako sondy molekularnej. Ilościowa wersja metody widm różnicowych pozwoliła na wyizolowanie widma wody zaburzonej przez substancję rozpuszczoną. Wyniki widmowe zostały skonfrontowane z obliczeniami teoretycznymi w ramach teorii...
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Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea
PublicationDissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation...
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublicationWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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The field–dependent interface recombination velocity for organic–inorganic heterojunction
PublicationWe have derived an analytical formula which describes the field–dependent interface recombination velocity for the boundary of two materials characterized by different permittivities. The interface recombination of charge carriers has been considered in the presence of image force Schottky barrier. We suggest that this effect may play an important role in the loss of current for organic–inorganic hybrid heterojunctions. It has...
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Thermoelectric properties of bismuth-antimony-telluride alloys obtained by reduction of oxide reagents
PublicationThe BieSbeTe alloys with different Bi/Sb/Te ratio were fabricated by an innovative method. For that purpose the oxide reagents were melted at high temperature, then quenched to form pellets, milled to a powder and finally reduced in hydrogen at various temperatures. Complex structures consisting of connected thin layers forming a continuous path between nano- and micrometer size grains have been obtained. The electrical conductivity,...
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Structure of solvation water around the active and inactive regions of a type III antifreeze protein and its mutants of lowered activity
PublicationWater molecules from the solvation shell of the ice-binding surface are considered important for the antifreeze proteins to perform their function properly. Herein, we discuss the problem whether the extent of changes of the mean properties of solvation water can be connected with the antifreeze activity of the protein. To this aim, the structure of solvation water of a type III antifreeze protein from Macrozoarces americanus (eel...
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublicationThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
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The nonlinear effects of sound in a liquid with relaxation losses
PublicationThe nonlinear effects of sound in electrolyte with a chemical reaction are examined. The dynamic equations that govern non-wave modes in the field of intense sound are derived, and acoustic forces of vortex, entropy, and relaxation modes are determined in the cases of low-frequency sound and high-frequency sound. The difference in the nonlinear effects of sound in electrolyte and in a gas with excited vibrational degrees of molecules,...
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Molecular hydrogen solvated in water – A computational study
PublicationThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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A highly-efficient technique for evaluating bond-orientational order parameters
PublicationWe propose a novel, highly-efficient approach for the evaluation of bond-orientational order parameters (BOPs). Our approach exploits the properties of spherical harmonics and Wigner 3jj-symbols to reduce the number of terms in the expressions for BOPs, and employs simultaneous interpolation of normalised associated Legendre polynomials and trigonometric functions to dramatically reduce the total number of arithmetic operations....
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Reactions of methyl radicals with silica supported silver nanoparticles in aqueous solutions
PublicationSilica supported silver nanoparticles (Ag°–SiO2 –NCs, NCs=nanocomposites) suspended in aqueous solutions are efficient catalysts for the dimerization of methyl radicals to produce ethane, while bare silica is quite inert towards the interaction with methyl radicals. In the presence of small amounts of ethanol adsorbed on the SiO2 surface, the reaction path with methyl radicals is changed and methane is formed as the major product.
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Ellipsometric investigation of nitrogen doped diamond thin films grown in microwave CH4/H2/N2 plasma enhanced chemical vapor deposition
PublicationThe influence of N2 concentration (1%–8%) in CH4/H2/N2 plasma on structure and optical properties of nitrogen doped diamond (NDD) films was investigated. Thickness, roughness, and optical properties of the NDD films in the VIS–NIR range were investigated on the silicon substrates using spectroscopic ellipsometry. The samples exhibited relatively high refractive index (2.6 6 0.25 at 550 nm) and extinction coefficient (0.05 6 0.02...
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Proton transfer reactions for ionized water clusters
PublicationCalculations of formation energies of the ionized water clusters and energies of reactions between small (including less than eight water molecules) neutral and positively ionized water clusters are presented. Moreover, we discuss some reaction paths between neutral and positively charged dimers, trimers and tetramers and proton transfer reactions (PTR) between cyclic clusters and H3O+ ions which can appear in beam experiments...
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Proton affinities of simple organic compounds
PublicationThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Configurations of H 3 + (H2)n clusters and their energies
PublicationThe H-3(+) ion plays an important role in low temperature astrophysical and laboratory plasmas. It is considered as the initiator of many ion-molecule chemistries. Also its clusters with H-2 are quite interesting. We study configurations of the H-3(+)(H-2)(n) clusters for n = 1 up to n = 12 as a simple test system. Total energies for these structures, with zero point vibration corrections have been calculated. Stabilization energies...
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Dissociation energies of protonated water clusters
PublicationRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n = 4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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The influence of ammonia and selcted amines on the characteristics of calcium carbonate precipitated from calcium chloride solutions via carbonation
PublicationThe precipitation of calcium carbonate was carried out by passing a gasous mixture of carbon dioxide and air into a calcium chloride solution. The selected compounds enhancing carbon dioxide absorption were used as additives which promote the formation of carbonate ions in the solution. The additives were ammonia, monoethanolamine, triethylamine and triethanolamine. The resulting calcium carbonate particles varied in polymorphic...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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GPU-Accelerated LOBPCG Method with Inexact Null-Space Filtering for Solving Generalized Eigenvalue Problems in Computational Electromagnetics Analysis with Higher-Order FEM
PublicationThis paper presents a GPU-accelerated implementation of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) method with an inexact nullspace filtering approach to find eigenvalues in electromagnetics analysis with higherorder FEM. The performance of the proposed approach is verified using the Kepler (Tesla K40c) graphics accelerator, and is compared to the performance of the implementation based on functions from...
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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublicationPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
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The accretion of the new ice layer on the surface of hexagonal ice crystal and the influence of the local electric field on this process
PublicationThe process of creation of a new layer of ice on the basal plane and on the prism plane of a hexagonal ice crystal is analyzed. It is demonstrated that the ordering of water molecules in the already existing crystal affects the freezing. On the basal plane, when the orientations of water molecules in the ice block are random, the arrangement of the new layer in a cubic manner is observed more frequently — approximately 1.7 times...