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Katedra Fizyki Teoretycznej i Informatyki Kwantowej
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Year 2016
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublicationA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
PublicationSum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra...
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Crystallization of space: Space-time fractals from fractal arithmetic
PublicationFractals such as the Cantor set can be equipped with intrinsic arithmetic operations (addition, subtraction, multiplication, division) that map the fractal into itself. The arithmetics allows one to define calculus and algebra intrinsic to the fractal in question, and one can formulate classical and quantum physics within the fractal set. In particular, fractals in space-time can be generated by means of homogeneous spaces associated...
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Do positrons measure atomic and molecular diameters?
PublicationWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublicationThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). 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 and oscillator strengths. Also, the photoabsorption cross sections...
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Excitation energy transfer in partly ordered polymer films differing in donor and acceptor transition moments orientation
PublicationBased on spectroscopic measurements selected properties of nonradiative Förster energy transport are studied in uniaxially stretched polyvinyl alcohol thin films for three systems differing in donor and acceptor transition moments orientation relative to the axis of stretching. In particular, donor – acceptor emission anisotropy spectra yield completely different regularities for these systems in uniaxially stretched films, whereas...
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Fourier transforms on Cantor sets: A study in non-Diophantine arithmetic and calculus
PublicationFractals equipped with intrinsic arithmetic lead to a natural definition of differentiation, integration, and complex structure. Applying the formalism to the problem of a Fourier transform on fractals we show that the resulting transform has all the required basic properties. As an example we discuss a sawtooth signal on the ternary middle-third Cantor set. The formalism works also for fractals that are not self-similar.
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Influence of Protonation State on the Excited State Dynamics of a Photobiologically Active Ru(II) Dyad
PublicationThe influence of ligand protonation on the photophysics of a ruthenium (Ru) dyad bearing the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline (ippy) ligand was investigated by time-resolved transient absorption spectroscopy. It was found that changes in the protonation state of the imidazole group led to changes in the electronic configuration of the lowest lying excited state. Formation of the fully deprotonated imidazole...
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Interactions of positrons with atoms and molecules
PublicationThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Linear game non-contextuality and Bell inequalities—a graph-theoretic approach
PublicationWe study the classical and quantum values of a class of one-and two-party unique games, that generalizes the well-known XOR games to the case of non-binary outcomes. In the bipartite case the generalized XOR(XOR-d) games we study are a subclass of the well-known linear games. We introduce a 'constraint graph' associated to such a game, with the constraints defining the game represented by an edge-coloring of the graph. We use the...
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No Quantum Realization of Extremal No-Signaling Boxes
PublicationThe study of quantum correlations is important for fundamental reasons as well as for quantum communication and information processing tasks. On the one hand, it is of tremendous interest to derive the correlations produced by measurements on separated composite quantum systems from within the set of all correlations obeying the no-signaling principle of relativity, by means of information-theoretic principles. On the other hand,...
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NON-STATIONARY THERMAL SELF-ACTION OF ACOUSTIC BEAMS CONTAINING SHOCK FRONTS IN THERMOCONDUCTING FLUID
PublicationNon-stationary thermal self-action of a periodic or impulse acoustic beam containing shock fronts in a thermoconducting Newtonian fluid is studied. Self-focusing of a saw-tooth periodic and impulse sound is considered, as well as that of a solitary shock wave which propagates with the linear sound speed. The governing equations of the beam radius are derived. Numerical simulations reveal that the thermal conductivity weakens the...
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On the Nonlinea Distortions of Sound and its Coupling with Other Modes in a Gasesous Plasma with Finite Electric Conductivity in a Magnetic Field
PublicationNonlinear phenomena of the planar and quasi-planar magnetoacoustic waves are considered. We focus on deriving of equations which govern nonlinear excitation of the non-wave motions by the intense sound in initially static gaseous plasma. The plasma is treated as an ideal gas with finite electrical conductivity permeated by a magnetic field orthogonal to the trajectories of gas particles. This introduces dispersion of a flow. Magnetoacoustic...
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On the Nonlinear Effects of Magnetoacoustic Perturbations in a Perfectly Conducting Viscous and Thermoconducting Gas
PublicationNonlinear effects of planar and quasi-planar magnetosound perturbations are discussed. The plasma is as- sumed to be a Newtonian thermoconducting gas with infinite electrical conductivity permeated by a magnetic field orthogonal to the trajectories of gas particles. Generation of the non-wave modes (magnetoacoustic heating and streaming) in the field of periodic and aperiodic magnetoacoustic perturbations is discussed. The results...
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Quantum communication complexity advantage implies violation of a Bell inequality
PublicationWe obtain a general connection between a quantum advantage in communication complexity and non-locality. We show that given any protocol offering a (sufficiently large) quantum advantage in communication complexity, there exists a way of obtaining measurement statistics which violate some Bell inequality. Our main tool is port-based teleportation. If the gap between quantum and classical communication complexity can grow arbitrarily...
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Randomness Amplification under Minimal Fundamental Assumptions on the Devices
PublicationRecently, the physically realistic protocol amplifying the randomness of Santha-Vazirani sources producing cryptographically secure random bits was proposed; however, for reasons of practical relevance, the crucial question remained open regarding whether this can be accomplished under the minimal conditions necessary for the task. Namely, is it possible to achieve randomness amplification using only two no-signaling components...
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Realistic noise-tolerant randomness amplification using finite number of devices
PublicationRandomness is a fundamental concept, with implications from security of modern data systems, to fundamental laws of nature and even the philosophy of science. Randomness is called certified if it describes events that cannot be pre-determined by an external adversary. It is known that weak certified randomness can be amplified to nearly ideal randomness using quantum-mechanical systems. However, so far, it was unclear whether randomness amplification...
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Relativity of arithmetic as a fundamental symmetry of physics
PublicationArithmetic 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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Sharp transitions in low-number quantum dots Bayesian magnetometry
PublicationWe consider Bayesian estimate of static magnetic field, characterized by a prior Gaussian probability distribution, in systems of a few electron quantum dot spins interacting with infinite temperature spin environment via hyperfine interaction. Sudden transitions among optimal states and measurements are observed. Usefulness of measuring occupation levels is shown for all times of the evolution, together with the role of entanglement...
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Standing Waves in a Rectangular Resonator Containing Acoustically Active Gases
PublicationThe distribution of perturbations of pressure and velocity in a rectangular resonator is considered. A resonator contains a gas where thermodynamic processes take place, such as exothermic chemical reaction or excitation of vibrational degrees of a molecule’s freedom. These processes make the gas acoustically active under some conditions. We conclude that the incident and reflected compounds of a sound beam do not interact in the...
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Synthesis and characterization of ruthenium and rhenium dyes with phosphonate anchoring groups
PublicationRe(L1)–Re(L3), a series of rhenium(I) tricarbonyl chloride complexes with bpy-R2 derivatives L1–L3 (bpy = 2,2′-bipyridine, R represents the substitution at the 4- and 4′-positions), and their corresponding trishomoleptic Ru(L1)3–Ru(L3)3 as well as heteroleptic ruthenium(II) complexes Ru(tbbpy)2(L1) and Ru(tbbpy)2(L2) have been synthesized and characterized. Their applicability as immobilizable metal–organic chromophores in solar...
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The symmetric extendibility of quantum states
PublicationStudies on the symmetric extendibility of quantum states have become particularly important in the context of the analysis of one-way quantum measures of entanglement, and the distillability and security of quantum protocols. In this paper we analyze composite systems containing a symmetric extendible part, with particular attention devoted to the one-way security of such systems. Further, we introduce a new one-way entanglement...
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Wavepacket of the Universe and its Spreading
PublicationWavepackets in quantum mechanics spread and the Universe in cosmology expands. We discuss a formalism where the two effects can be unified. The basic assumption is that the Universe is determined by a unitarily evolving wavepacket defined on space-time. Space-time is static but the Universe is dynamic. Spreading analogous to expansion known from observational cosmology is obtained if one regards time evolution as a dynamical process...
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π-Stacking attraction vs. electrostatic repulsion: competing supramolecular interactions in a tpphz-bridged Ru(ii)/Au(iii) complex
PublicationThe synthesis and characterization of a mixed metal ruthenium(II)/gold(III) complex bridged by tetrapyridophenazine (tpphz) are described. It is isostructural and isoelectronic to the well-known photocatalysts with palladium(II) or platinum(II). Concentration dependent 1H-NMR spectroscopy and XRD studies show that the electrostatic repulsion between the gold(III) moieties exceeds the attractive π-stacking interaction. Theoretical...
Year 2015
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A dipole-driven path for electron and positron attachments to gas-phase uracil and pyrimidine molecules: a quantum scattering analysis
PublicationElectron and positron scattering processes in the gas-phase are analysed for uracil and pyrimidine molecules using a multichannel quantum approach at energies close to threshold. The special effects on the scattering dynamics induced by the large dipole moments in both molecules on the spatial features of the continuum leptonic wavefunctions are here linked to the possible bound states of the Rydberg-like molecular anions or ‘positroned’...
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublicationIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
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Analysis of radiation and scattering problems with the use of hybrid techniques based on the discrete Green's function formulation of the FDTD method
PublicationIn this contribution, simulation scenarios are presented which take advantage of the hybrid techniques based on the discrete Green's function formulation of the finite-difference time-domain (DGF-FDTD) method. DGF-FDTD solutions are compatible with the finite-difference grid and can be applied for perfect hybridization of the FDTD method. The following techniques are considered: (i) DGF-FDTD for antenna simulations, (ii) DGF-based...
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Bound on Bell inequalities by fraction of determinism and reverse triangle inequality
PublicationIt is an established fact that entanglement is a resource. Sharing an entangled state leads to nonlocal correlations and to violations of Bell inequalities. Such nonlocal correlations illustrate the advantage of quantum resources over classical resources. In this paper, we quantitatively study Bell inequalities with 2 × n inputs. As found in Gisin et al. [Int. J. Quantum. Inform. 05, 525 (2007)], quantum mechanical correlations...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublicationCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Distributed correlations and information flows within a hybrid multipartite quantum-classical system
PublicationUnderstanding the non-Markovian mechanisms underlying the revivals of quantum entanglement in the presence of classical environments is central in the theory of quantum information. Tentative interpretations have been given by either the role of the environment as a control device or the concept of hidden entanglement. We address this issue from an information-theoretic point of view. To this aim, we consider a paradigmatic tripartite...
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Dynamical objectivity in quantum Brownian motion
PublicationClassical objectivity as a property of quantum states —a view proposed to explain the observer-independent character of our world from quantum theory, is an important step in bridging the quantum-classical gap. It was recently derived in terms of spectrum broadcast structures for small objects embedded in noisy photon-like environments. However, two fundamental problems have arisen: a description of objective motion and applicability...
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Generic emergence of classical features in quantum Darwinism
PublicationQuantum Darwinism posits that only specific information about a quantum system that is redundantly proliferated to many parts of its environment becomes accessible and objective, leading to the emergence of classical reality. However, it is not clear under what conditions this mechanism holds true. Here we prove that the emergence of classical features along the lines of quantum Darwinism is a general feature of any quantum dynamics:...
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublicationTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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Local Dye Concentration and Spectroscopic Properties of Monomer−Aggregate Systems in Hybrid Porous Nanolayers
PublicationAnalysis of absorption, fluorescence, and time-resolved emission spectra of rhodamine 6G in hybrid porous nanolayers at high dye concentration allowed identification of two fluorescent species: monomers and fluorescent aggregates. The method of determination of mean local concentration of aggregates in matrices is proposed based on the energy transfer process between monomers and fluorescent aggregates. Evaluation of aggregate...
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Method for universal detection of two-photon polarization entanglement
PublicationDetecting and quantifying quantum entanglement of a given unknown state poses problems that are fundamentally important for quantum information processing. Surprisingly, no direct (i.e., without quantum tomography) universal experimental implementation of a necessary and sufficient test of entanglement has been designed even for a general two-qubit state. Here we propose an experimental method for detecting a collective universal...
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ON THE NON-LOCALITY OF TRIPARTITE NON-SINGALING BOXES EMERGING FROM WIRINGS
PublicationIt 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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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublicationA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
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Palladium versus Platinum: The Metal in the Catalytic Center of a Molecular Photocatalyst Determines the Mechanism of the Hydrogen Production with Visible Light
PublicationTo develop highly efficient molecular photocatalysts for visible light-driven hydrogen production, a thorough understanding of the photophysical and chemical processes in the photocatalyst is of vital importance. In this context, in situ X-ray absorption spectroscopic (XAS) investigations show that the nature of the catalytically active metal center in a (N^N)MCl2 (M=Pd or Pt) coordination sphere has a significant impact on the...
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Photophysics of a Ruthenium 4H-Imidazole Panchromatic Dye in Interaction with Titanium Dioxide
PublicationThe photophysics of bis(4,4′-di-tert-butyl-2,2′-bipyridine-κ2N,N′)[2-(4-carboxyphenyl)-4,5-bis(p-tolylimino-κN)imidazolato]ruthenium(II) hexafluorophosphate is investigated, both in solution and attached to a nanocrystalline TiO2 film. The studied substitution pattern of the 4H-imidazole ligand is observed to block a photoinduced structural reorganization pathway within the 4H-imidazole ligand that has been previously investigated....
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Photophysics of Ru(II) Dyads Derived from Pyrenyl-Substitued Imidazo[4,5-f][1,10]phenanthroline Ligands.
PublicationThe photophysics of a series of Ru(II) dyads based on the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline ligand was investigated. The ability of these metal complexes to intercalate DNA and induce cell death upon photoactivation makes them attractive photosensitizers for a range of photobiological applications, including photodynamic therapy. In the present study, time-resolved transient absorption and emission spectroscopy...
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Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublicationExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
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Quantum metrology: Heisenberg limit with bound entanglement
PublicationQuantum entanglement may provide a huge boost in the precision of parameter estimation. However, quantum metrology seems to be extremely sensitive to noise in the probe state. There is an important still open question: What type of entanglement is useful as a resource in quantum metrology? Here we raise this question in relation to entanglement distillation. We provide a counterintuitive example of a family of bound entangled states...
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Quantum origins of objectivity
PublicationIn spite of all of its successes, quantum mechanics leaves us with a central problem: How does nature create a bridge from fragile quanta to the objective world of everyday experience? Here we find that a basic structure within quantum mechanics that leads to the perceived objectivity is a so-called spectrum broadcast structure. We uncover this based on minimal assumptions, without referring to any dynamical details or a concrete...
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublicationAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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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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Thermal Self-Action of Acoustic Beams Containing Several Shock Fronts
PublicationThermal self-action of an acoustic beam with one discontinuity or several shock fronts is studied in a Newtonian fluid. The stationary self-action of a single sawtooth wave with discontinuity (or some integer number of these waves), symmetric or asymmetric, is considered in the cases of self-focusing and self- defocusing media. The results are compared with the non-stationary thermal self-action of the periodic sound. Thermal self-action...
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Ultrafast Intramolecular Relaxation and Wave-Packet Motion in a Ruthenium-Based Supramolecular Photocatalyst
PublicationThe hydrogen-evolving photocatalyst [(tbbpy)2 Ru(tpphz)Pd(Cl)2 ](2+) (tbbpy=4,4'-di-tert-butyl-2,2'-bipyridine, tpphz=tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine) shows excitation-wavelength-dependent catalytic activity, which has been correlated to the localization of the initial excitation within the coordination sphere. In this contribution the excitation-wavelength dependence of the early excited-state relaxation...
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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublicationThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) 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 and oscillator...
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Valence and ionic lowest-lying electronic states of small esters studied by high resolution vacuum ultraviolet photoabsorption, photoelectron spectroscopy and ab initio calculations
PublicationEsters are an important class of oxygenated volatile organic compounds used in food flavorings, perfumes and other cosmetic products. They are present in fruits and pheromones and are emitted to the atmosphere naturally. Esters are also formed in the atmosphere as a product of the oxidation of ethers. Some of them form poly-molecule chains and are used in plastics. Phosphoesters form DNA backbone, while nitroesters are known for...
Year 2014
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Acoustic Streaming Induced by Periodic and Aperiodic Sound in a Bubbly Liquid
PublicationThe vortex ow which follows intense sound propagating in a bubbly liquid, is considered. The reasons for acoustic streaming are both nonlinearity and dispersion. That makes streaming especial as compared with that in a Newtonian uid. Conclusions concern the vortex ow induced in a half-space by initially harmonic or impulse Gaussian beam. The vortex ow recalls a turbulent ow with increasing in time number of small-scale vortices...