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Search results for: Relativistic atomic physics
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Efficient parallel algorithms in global optimization of potential energy functions for peptides, proteins, and crystals
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Swelling process investigation of polymer layer deposited on siliceous materials using SAXS method
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Radiation dose distributions in three dimensions from tomographic optical density scanning of polymer gels: I. Development of an optical scanner
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Scavenging is no magic
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Magnetic resonance imaging of radiation dose distributions using a polymer-gel dosimeter
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Radiation dose distributions in three dimensions from tomographic optical density scanning of polymer gels: II. Optical properties of the BANG polymer gel
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The use of gel dosimetry to measure the 3D dose distribution of a90Sr/90Y intravascular brachytherapy seed
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Assessing therapeutic relevance of biologically interesting, ampholytic substances based on their physicochemical and spectral characteristics with chemometric tools
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Polyrhodanine cobalt ferrite (PRHD@CoFe2O4) hybrid nanomaterials - Synthesis, structural, magnetic, cytotoxic and antibacterial properties
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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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Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments
PublicationIn this paper we report new quantum calculations of the dynamics for low-energy positrons interacting with gaseous molecules of tetrahydrofuran. The new quantum scattering cross sections are differential and integral cross sections at collision energies between 1.0 and 25.0 eV and include a careful treatment of the additional effects on the scattering process brought about by the permanent dipole moment of the target molecule....
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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SmallAngle Neutron Scattering Study of the Structure of Mixed Micellar Solutions Based on Nonionic and Two Cationic Surfactants
PublicationThe aggregation in mixed water systems based on nonionic surfactant, i.e., heptaethylene glycol monotetradecyl ether (C14E7), and cationic surfactants, i.e., cetyltrimethylammonium bromide (CTAB), and cetyltrimethylammonium chloride (CTAC) has been investigated using the smallangle neutron scattering method. The preliminary results of the study of the behavior of C14E7 aqueous solutions (for a concentration of 0.17%) when adding...
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Benzene-induced hydro(solvo)thermal synthesis of Cu2+ and Zn2+ coordination polymers based on 1,3-benzenedicarboxylate
PublicationHydro(solvo)thermal reactions of Cu(NO3)2·2.5H2O or Zn(NO3)2·6H2O with 1,3-H2bdc provided two structurally different coordination polymers; a 2D network “metallacalixarene” based on the paddlewheel-type cluster with the formula [Cu(1,3-bdc)·H2O]·H2O (1) and a 3D framework [Zn(1,3-bdc)] (2), respectively. The use of a base was unnecessary in this synthesis; however, the presence of benzene played a crucial role in the crystallization...
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Self-refraction of acoustic pulses with shock fronts in some nonequilibrium media
PublicationThe nonlinear self-refraction of acoustic pulsed beams, which include shock fronts, is studied. The medium of sound propagation is a gas where thermodynamically nonequilibrium processes take place, such as exothermic chemical reaction or excitation of vibrational degrees of a molecule’s freedom. Comparative analysis of the features of sound propagation over gases where pure nonlinear attenuation of the shock wave occurs, and gases...
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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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Study of microstress state of P91 steel using complementary mechanical Barkhausen, magnetoacoustic emission, and X-ray diffraction techniques
PublicationThe paper deals with assessment of microstress state of martensite P91 steel using three complementary techniques: mechanical Barkhausen emission, magnetoacoustic emission (MAE), and X-ray diffraction (XRD) profile analysis. Magnetic coercivity Hc and microstructure were investigated with inductive magnetometry and magnetic force microscopy (MFM), respectively. Internal stress level of P91 steel was modified by heat treatment....
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Hysteresis curves for some periodic and aperiodic perturbations in gases
PublicationEvolution of sound in a medium whose properties irreversibly vary in the course of wave propagation, is studied. For example, a gas that is a particular case of a Newtonian fluid is considered. Hysteresis curves, pictorial representations of irreversible attenuation of the sound energy, in the plane of thermodynamic states are plotted. The irreversible losses in internal energy are proportional to the total attenuation and depend...
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Unusual structural properties of water within the hydration shell of hyperactive antifreeze protein
PublicationMany hypotheses can be encountered explaining the mechanism of action of antifreeze proteins. One widespread theory postulates that the similarity of structural properties of solvation water of antifreeze proteins to ice is crucial to the antifreeze activity of these agents. In order to investigate this problem, the structural properties of solvation water of the hyperactive antifreeze protein from Choristoneura fumiferana were...
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Solution of coupled integral equations for quantum scattering in the presence of complex potentials
PublicationIn this paper, we present a method to compute solutions of coupled integral equations for quantum scattering problems in the presence of a complex potential. We show how the elastic and absorption cross sections can be obtained from the numerical solution of these equations in the asymptotic region at large radial distances.
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A study of the electronic states of pyrimidine by electron energy loss spectroscopy
PublicationThe electron energy loss spectra were measured in pyrimidine at the constant electron residual energy varied from 15 meV to 10 eV and in the scattering angle range 0–180°. The spectra were analysed applying an iteration fitting procedure to resolve the energy loss bands corresponding to excitation of the electronic states of pyrimidine. The vertical excitation energies of the singlet states of pyrimidine and of a number of the...
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Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublicationThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
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General solution of quantum mechanical equations of motion with time-dependent Hamiltonians: A Lie algebraic approach
PublicationThe unitary operators U(t), describing the quantum time evolution of systems with a time-dependent Hamiltonian, can be constructed in an explicit manner using the method of time-dependent invariants. We clarify the role of Lie-algebraic techniques in this context and elaborate the theory for SU(2) and SU(1,1). In these cases we give explicit formulae for obtaining general solutions from special ones. We show that the constructions...
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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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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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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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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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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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ВПЛИВ УМОВ СИНТЕЗУ НА ВЛАСТИВОСТІ НАНОЧАСТИНОК CdS
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Laser operated nonlinear optical studies of BiFe0,9Cr0,1O3 and BiFe0,9Al0,1O3 multiferroics
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Cationic distribution of nickel doped NixCoX-1Fe2O4 nanparticles prepared by hydrothermal approach: Effect of doping on dielectric properties
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Bayesian separation algorithm of THz spectral sources applied to D-glucose monohydrate dehydration kinetics
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An ab initio study of the excited states of the vinoxy radical
PublicationMetodą ab initio obliczone zostały powierzchnie energii potencjalnej oraz radialne sprzężenia nieadiabatyczne. Rozpatrzono podprzestrzeń dwóch aktywnych kątów zaangażowanych w proces fotodysocjacji. Opracowany został schemat kwaziadiabatyczny w sąsiedztwie przecięcia stożkowego. Przedyskutowano niektóre konsekwencje możliwego mechanizmu fotodysocjacji winoksylu z różnych ścieżek formacji.
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Plasma diagnostics of low pressure high power impulse magnetron sputtering assisted by electron cyclotron wave resonance plasma
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Total cross-section measurements for electron collision with α-tetrahydrofurfuryl alcohol (C5H10O2)
PublicationPrzedstawiono całkowite przekroje czynne (TCS) na rozpraszanie elektronów na drobinach α-tetrahydrofurfurylu, zmierzone w zakresie energii zderzenia 1-370 eV oraz policzone powyżej 50 eV. Przedyskutowano otrzymaną zależność TCS od energii. Wyniki porównano z dostępnymi teoretycznymi i eksperymentalnymi przekrojami czynnymi.
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Local impedance imaging of boron-doped polycrystalline diamond thin films
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Observation of a new boson at a mass of 125 GeV with the CMS experiment at the LHC
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Equation of state for Eu-doped SrSi2O2N2
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Pressure effect on the zero-phonon line emission of Mn4+ in K2SiF6
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Dosimetric features of strontium orthosilicate (Sr2SiO4) doped with Eu2+
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