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2020

A Loophole of All ‘LoopholeFree’ BellType Theorems
PublicationBell’s theorem cannot be proved if complementary measurements have to be represented by random variables which cannot be added or multiplied. One such case occurs if their domains are not identical. The case more directly related to the Einstein–Rosen–Podolsky argument occurs if there exists an ‘element of reality’ but nevertheless addition of complementary results is impossible because they are represented by elements from different...

Determination of energytransfer distributions in ionizing ionmolecule collisions
PublicationThe main objective of this study is to determine the energy transfer occuring in ionmolecule collisions. In order to solve this problem, we followed two approaches; the first one by validating a purely experimental method and the second one by testing a new theoretical model M3C (Microcanonical Metropolis Monte Carlo).

Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublicationAgbased plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), highresolution transmission electron microscopy (HRTEM) and Xray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...

Hysteresis curves for some periodic and aperiodic perturbations in magnetosonic flow
PublicationA thermodynamic relation between perturbations of pressure and mass density in the magnetohydrodynamic flow is theoretically studied. Planar magnetohydrodynamic perturbations with the wave vector, which forms a constant angle with the equilibrium magnetic field, are under study. The theory considers thermal conduction of a plasma and the deviation from adiabaticity of a flow due to some kind of heating–cooling function. It also...

Magnetoacoustic Heating of Plasma Caused by Periodic MagnetosoundPerturbations with Discontinuities in a QuasiIsentropic Magnetic Gas
PublicationThe magnetoacoustic heating of plasma by harmonic or periodic sawtooth perturbations at a transducer is theoretically studied. The planar fast and slow magnetosound waves are considered. The wavevector may form an arbitrary angleθwith the equilibrium straight magnetic field. In view of variableθand plasmaβ, the description of magnetosound perturbations and appropriate magnetosound heatingis fairly difficult. The scenario of...

NonLinear Interaction of Harmonic Waves in a QuasiIsentropic Flowof Magnetic Gas
PublicationThe diversity of wave modes in the magnetic gas gives rise to a wide variety of nonlinear phenomenaassociated with these modes. We focus on the planar fast and slow magnetosound waves in the geometryof a flow where the wave vector forms an arbitrary angleθwith the equilibrium straight magnetic field.Nonlinear distortions of a modulated signal in the magnetic gas are considered and compared to thatin unmagnetised gas. The case of...

NonNewtonian Mathematics Instead of NonNewtonian Physics: Dark Matter and Dark Energy from a Mismatch of Arithmetics
PublicationNewtonian physics is based on Newtonian calculus applied to Newtonian dynamics. New paradigms such as ‘modified Newtonian dynamics’ (MOND) change the dynamics, but do not alter the calculus. However, calculus is dependent on arithmetic, that is the ways we add and multiply numbers. For example, in special relativity we add and subtract velocities by means of addition β1⊕β2=tanh(tanh−1(β1)+tanh−1(β2)), although multiplication β1⊙β2=tanh(tanh−1(β1)⋅tanh−1(β2)),...

On description of periodic magnetosonic perturbations in a quasiisentropic plasma with mechanical and thermal losses and electrical resistivity
PublicationMagnetosonic periodic perturbations in a uniform and infinite plasma model are considered. Damping due to compressional viscosity, electrical resistivity, and thermal conduction are taken into account, as well as some heating–cooling function, which may destroy the isentropicity of wave perturbations. The wave vector forms arbitrary angle h with the equilibrium straight magnetic field, and all perturbations are functions...

Positron Scattering and Annihilation in Organic Molecules
PublicationIn this paper, we address the problem of connecting positron lifetimes in liquids with collision cross sections in gases. We present the analyses of annihilation lifetime spectra of positrons in the liquid benzene, chexane, nhexane, methanol and ethanol and calculations of scattering cross sections of positrons with benzene and chexane in the gas phase.

Rotational statechanging collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublicationWe present an extensive range of quantum calculations for the statechanging rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photodetachment experiments...

Simulations of hydrofracking in rock mass at mesoscale using fully coupled DEM/CFD approach
PublicationThe paper deals with twodimensional (2D) numerical modelling of hydrofracking (hydraulic fracturing) in rocks at the mesoscale. A numerical model was developed to characterize the properties of fluiddriven fractures in rocks by combining the discrete element method (DEM) with computational fluid dynamics (CFD). The mechanical behaviour of the rock matrix was simulated with DEM and the behaviour of the fracturing fluid flow...

Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
PublicationA dinuclear hydrogen evolution photocatalyst [(tbbpy)2Os(tpphz)PtI2](PF6)2 (tbbpy = 4,4′tertbutyl2,2′bipyridine; tpphz = tetrapyrido[3,2a:2′,3′c:2′′,3′′h:2′′′,3′′′j]phenazine) is synthesized in order to make use of the broader range of visible light absorption mitigated by the osmium center. In a first step, the activity of the complex for hydrogen evolution is investigated by evaluating the role of different electron donors...

Understanding the formation of metastable furan dication in collisions with ions
PublicationThis work relies on complementary theoretical and experimental studies of the processes induced by ionfuran collisions. Results of the Molecular Dynamics simulations and exploration of the energy profiles combined with coincidence mass spectrometry provide complete picture of the fragmentation of furan dication.

Unifying Aspects of Generalized Calculus
PublicationNonNewtonian calculus naturally unifies various ideas that have occurred over the years in the field of generalized thermostatistics, or in the borderland between classical and quantum information theory. The formalism, being very general, is as simple as the calculus we know from undergraduate courses of mathematics. Its theoretical potential is huge, and yet it remains unknown or unappreciated.
2019

Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublicationThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...

Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with LowEnergy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gasphase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of diﬀerent mechanisms was identiﬁed by the analysis of the optical fragmentation spectra measured using the collisioninduced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...

Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration DiracHartreeFock approximation
PublicationThe multiconfiguration DiracHartreeFock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)odd electronnucleon tensorpseudotensor and pseudoscalarscalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...

Effect of the Catalytic Center on the Electron Transfer Dynamics in HydrogenEvolving RutheniumBased Photocatalysts Investigated by Theoretical Calculations
PublicationThe lightinduced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with timedependent 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...

Excitation of NonWave Modes by Sound of Arbitrary Frequency in a Chemically Reacting Gas
PublicationThe nonlinear phenomena in the field of high intensity sound propagating in a gas with a chemical reaction, are considered. A chemical reaction of A → B type is followed by dispersion and attenuation of sound which may be atypical during irreversible thermodynamic processes under some conditions. The first and second order derivatives of heat produced in the chemical reaction evaluated at the equilibrium temperature, density and...

Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....

Impact of Boundary Conditions on Acoustic Excitation of EntropyPerturbations in a Bounded Volume of Newtonian Gas
PublicationExcitation of the entropy mode in the field of intense sound, that is, acoustic heating, is theoreticallyconsidered in this work. The dynamic equation for an excess density which specifies the entropy mode,has been obtained by means of the method of projections. It takes the form of the diffusion equation withan acoustic driving force which is quadratically nonlinear in the leading order. The diffusion coefficient isproportional...

Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.
PublicationAn experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed in order to reveal the structural disorder and to identify structures with the lowest energies. The electronic structure calculations provide an averaged band gap of 1.674 eV, which is in excellent agreement...

Investigation of rotational statechanging collisions of CCN$^{}$ ions with helium
PublicationMolecular anions which contain carbon chains, like C$_{4}$N$^{}$ and C$_{6}$N$^{}$, have already been found in the interstellar medium [1]. There is still no evidence for the existence of C$_{2}$N$^{}$ in interstellar medium. However, it is well known, that the molecule C$_{2}$N can form stable anions [2]. Because of their large dipole moments, these species have large rotational cross sections for rotational inelastic collisions...

Lowenergy positron scattering from gasphase benzene
PublicationIn this paper we are presenting calculations of the elastic cross section of positrons with gasphase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular Rmatrix method for positronscattering from polyatomic molecules using a scaling factor to scale the electronpositron interaction. The scaling factor influences the position of the poles of the Rmatrix. We adjust the scaling factor...

MAGNETOACOUSTIC HEATING AND STREAMING IN A PLASMA WITH FINITE ELECTRICAL CONDUCTIVITY
PublicationNonlinear effects of planar and quasiplanar magnetosound perturbations are discussed. Plasma is assumed to be an ideal gas with a finite electrical conductivity permeated by a magnetic filed orthogonal to the trajectories of gas particles. the excitation of nonwave modes in the filed of intense magnetoacoustic perturbations, i.e., magnetoaciustic heating and streaming, is discussed. The analysis includes a derivation if instantaneous...

Nonlinear Interaction of Modes in a Planar Flow of a Gas with Viscous and Thermal Attenuation
PublicationThe nonlinear interaction of wave and nonwave modes in a gas planar flow are considered. Attention is mainly paid to the case when one sound mode is dominant and excites the counterpropagating sound mode and the entropy mode. The modes are determined by links between perturbations of pressure, density, and fluid velocity. This definition follows from the linear conservation equations in the differential form and thermodynamic...

Propagation of initially sawtooth periodic and impulsive signals in a quasiisentropic magnetic gas
PublicationThe characteristics of propagation of sawtooth periodic and impulsive signals at a transducer are analytically studied in this work. A plasma under consideration is motionless and uniform at equilibrium, and its perturbations are described by a system of ideal magnetohydrodynamic equations. Some generic heating/cooling function, which in turn depends on equilibrium thermodynamic parameters, may destroy adiabaticity of a flow and...

Pupil detection supported by Haar feature based cascade classifier for twophoton vision examinations
PublicationThe aim of this paper is to present a novel method, called Adaptive Edge Detection (AED), of extraction of precise pupil edge coordinates from eye image characterized by reflections of external illuminators and laser beams. The method is used for monitoring of pupil size and position during psychophysical tests of twophoton vision performed by dedicated optical setup. Twophoton vision is a new phenomenon of perception of shortpulsed...

Reexamination of the decoherence of spin registers
PublicationWe revisit the decoherence process of a multiqubit register interacting with a thermal bosonic bath. We generalize the previous studies by considering not only the register’s behavior but also a part of its environment. In particular, we are interested in information flow from the register to the environment, which we describe using recently introduced multipartite quantum state structures called spectrum broadcast structures....

Structure, luminescent properties and FDTD simulation of TeO2BaOBi2O3Ag:Ln3+ glassceramics system
PublicationTeO2BaOBi2O3Ag glass systems (TBB) codoped with terbium and europium ions have been successfully synthesized through conventional meltquenching technique. Heat treatment procedure at 350 °C has been conducted in order to synthesize silver nanoparticles embedded in TBB glass matrix. Structural measurements involved XRD studies that revealed no crystallization of glass structure after heat treatment at elevated temperatures....

Swapping Space for Time: An Alternative to TimeDomain Interferometry
PublicationYoung's doubleslit experiment [1] requires two waves produced simultaneously at two different points in space. In quantum mechanics the waves correspond to a single quantum object, even as complex as a big molecule. An interference is present as long as one cannot tell for sure which slit is chosen by the object. The more we know about the path, the worse the interference. In the paper we show that quantum mechanics allows for...

The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublicationIn this study, novel measurements of negative ion formation in neutral potassiumneutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...

Time travel without paradoxes: Ring resonator as a universal paradigm for looped quantum evolutions
PublicationA ring resonator involves a scattering process where a part of the output is fed again into the input. The same formal structure is encountered in the problem of time travel in a neighborhood of a closed timelike curve (CTC). We know how to describe quantum optics of ring resonators, and the resulting description agrees with experiment. We can apply the same formal strategy to any looped quantum evolution, in particular to the...

Waves Along Fractal Coastlines: From Fractal Arithmetic to Wave Equations
PublicationBeginning with addition and multiplication intrinsic to a Kochtype curve, we formulate and solve wave equation describing wave propagation along a fractal coastline. As opposed to examples known from the literature, we do not replace the fractal by the continuum in which it is embedded. This seems to be the first example of a truly intrinsic description of wave propagation along a fractal curve. The theory is relativistically...
2018

AMCA to TAMRA long range resonance energy transfer on a flexible peptide
PublicationFörster resonance energy transfer between 7amino4methyl3coumarinylacetic acid, (AMCA, donor) and 5 carboxytetramethylrhodamine, (TAMRA, acceptor) bound to Lys(AMCA)GlyProArgSerLeuSerGlyLys (TAMRA)NH2 peptide is demonstrated by various spectroscopic techniques in glycerol at room temperature. In particular, nonexponential character of fluorescence intensity decay evidences the distance distribution between the donor...

At the Limits of CriticalityBased Quantum Metrology: Apparent SuperHeisenberg Scaling Revisited
PublicationWe address the question of whether the superHeisenberg scaling for quantum estimation is indeed realizable. We unify the results of two approaches. In the first one, the original system is compared with its copy rotated by the parameterdependent dynamics. If the parameter is coupled to the onebody part of the Hamiltonian, the precision of its estimation is known to scale at most as N−1 (Heisenberg scaling) in terms of the number...

Au–Si plasmonic platforms: synthesis, structure and FDTD simulations
PublicationPlasmonic platforms based on Au nanostructures have been successfully synthesized by directional solidification of a eutectic from Au and the substrate. In order to determine homogeneous shape and space distribution, the influence of annealing conditions and the initial thickness of the Au film on the nanostructures was analyzed. For the surface morphology studies, SEM and AFM measurements were performed. The structure of platforms...

Comment on "Measurements without probabilities in the final state proposal"
PublicationThe final state proposal [G.T. Horowitz and J.M. Maldacena, J. High Energy Phys.2004(2),8 (2004)] is an attempt to relax the apparent tension betweenstring theory and semiclassicalarguments regarding the unitarity of black hole evaporation. The authors of [R. Bousso and D.Stanford, Phys. Rev. D89, 044038 (2014)] analyze thought experiments where an infalling observerfirst verifies the entanglement between early and late Hawking...

Decomposition of Acoustic and Entropy Modes in a NonIsothermal Gas Affected by a Mass Force
PublicationDiagnostics and decomposition of atmospheric disturbances in a planar flow are considered in this work. The study examines a situation in which the stationary equilibrium temperature of a gas may depend on the vertical coordinate due to external forces. The relations connecting perturbations are analytically established. These perturbations specify acoustic and entropy modes in an arbitrary stratified gas affected by a constant...

Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...

Entangled Histories vs. the TwoStateVector Formalism  Towards a Better Understanding of Quantum Temporal Correlations
PublicationThe TwoStateVector formalism and the Entangled Histories formalism are attempts to betterunderstand quantum correlations in time. Both formalisms share some similarities, but they are notidentical, having subtle differences in their interpretation and manipulation of quantum temporalstructures. However, the main objective of this paper is to prove that, with appropriately definedscalar products, both formalisms can be...

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublicationWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...

Magnetoacoustic heating in a quasiisentropic magnetic gas
PublicationThe nonlinear heating of a plasma which associates with the transfer of energy of magnetoacoustic waves into that of the entropy mode, is analytically studied. A plasma is uniform and motionless at equilibrium. Perturbations in a plasma are described by a system of ideal magnetohydrodynamic equations. The equilibrium straight magnetic strength and the wave vector form a constant angle which varies from 0 to π/2. There exist four...

Magnetoacoustic Heating in Nonisentropic Plasma Caused by Different Kinds of HeatingCooling Function
PublicationThe nonlinear phenomena which associate with magnetoacoustic waves in a plasma are analytically studied. A plasma is an open system with external inflow of energy and radiation losses. A plasma’s flow may be isentropically stable or unstable. The nonlinear phenomena occur differently in dependence on stability or instability of a plasma’s flow. The nonlinear instantaneous equation which describes dynamics of nonwave entropy mode...

Nonlinear Excitation of the NonWave Perturbations by the Magnetoacoustic Waves in the NonIsentropic Plasma
PublicationNonlinear excitation of slow modes by the planar magnetosonic perturbations in a plasma is discussed. Plasma is an open system due to radiation and external heating. This may stipulate enhancement of wave perturbations and hence the acoustical activity of plasma. Plasma is assumed to be a homogeneous ideal gas with infinite electrical conductivity. The straight magnetic field is orthogonal to the velocity of fluid’s...

On the Nonlinear Effects of Magnetoacoustic Perturbations in Optically Thin QuasiIsentropic Plasmas
PublicationNonlinear effects of planar magnetosound perturbations in a plasma are discussed. Plasma is nonadiabatic due to optically thin radiation and external heating. For these reasons, thermal instability of a plasma may appear which makes it acoustically active. The plasma is assumed to be initially homogeneous ideal gas with infinite electrical conductivity permeated by a straight magnetic field which is orthogonal to the trajectories...

Potential energy surfaces of the lowlying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and BornOppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithiumcaesium dimer. Threebody nonadditive forces...

Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublicationWe report on extensive calculations of quasirelativistic potential energy curves and, for the first time, transition dipole moments including spinorbit and scalarrelativistic effects of the NaRb molecule. The calculated curves of the 0+, 0, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...

Redundant information encoding in QED during decoherence
PublicationBroadly understood decoherence processes in quantum electrodynamics, induced by neglecting either the radiation [L. Landau, Z. Phys. 45, 430 (1927)] or the charged matter [N. Bohr and L. Rosenfeld, K. Danske Vidensk. Selsk, Math.Fys. Medd. XII, 8 (1933)], have been studied from the dawn of the theory. However, what happens in between, when a part of the radiation may be observed, as is the case in many reallife situations, has...

Simple Fractal Calculus from Fractal Arithmetic
PublicationNonNewtonian calculus that starts with elementary nonDiophantine arithmetic operations of a Burgin type is applicable to all fractals whose cardinality is continuum. The resulting definitions of derivatives and integrals are simpler from what one finds in the more traditional literature of the subject, and they often work in the cases where the standard methods fail. As an illustration, we perform a Fourier transform of a realvalued...