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Search results for: QUANTUM EFFICIENCY
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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1,3-alternate calix[4]arene-bonded silica stationary phases. Effect of calixarene skeleton substituents on the retention mechanism and column selectivity
PublicationFour novel 1,3-alternate calix[4]arene-bonded silica gel stationary phases possessing different aromatic and aliphatic substituents at the upper rim (CalixNph, CalixBph, CalixHex and CalixDdc) were prepared and structurally characterized. The comparison and selectivity of these phases was done by using alkylbenzenes, fatty acid p-bromophenacyl esters, aromatic positional isomers and polynuclear aromatic hydrocarbons as analytes....
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Inseparability criteria based on matrices of moments
PublicationInseparability criteria for continuous and discrete bipartite quantum states based on moments of annihilationand creation operators are studied by developing the idea of Shchukin-Vogel criterion Phys. Rev. Lett. 95,230502 2005. If a state is separable, then the corresponding matrix of moments is separable too. Thus, wederive generalized criteria based on the separability properties of the matrix of moments. In particular, acriterion...
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A study of concentration depolarization and quenching of photoluminescence of solutions
PublicationThe concentration-dependence of emission anisotropy r/r0 and quantum yield eta/eta0 of the photoluminescence of glycerol-water solutions of rhodamine B in two systems of viscosities 7.4 P and 0.72 P is investigated. The experimental data are compared with the new theory of concentraticn depolarization (J. Lumin., 5, 413 (1972)) and concentration quenching of photoluminescence (Acta Phys. Hungar., 30, 145 (1972)), which takes...
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Implementation of high-precision computation capabilities into the open-source dynamic simulation framework YADE
PublicationThis paper deals with the implementation of arbitrary precision calculations into the open-source discrete element framework YADE published under the GPL-2+ free software license. This new capability paves the way for the simulation framework to be used in many new fields such as quantum mechanics. The implementation details and associated gains in the accuracy of the results are discussed. Besides the "standard" double (64 bits)...
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Negative result about the construction of genuinely entangled subspaces from unextendible product bases
PublicationUnextendible product bases (UPBs) provide a versatile tool with various applications across different areas of quantum information theory. Their comprehensive characterization is thus of great importance and has been a subject of vital interest for over two decades now. An open question asks about the existence of UPBs, which are genuinely unextendible, i.e., they are not extendible even with biproduct vectors. In other words,...
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Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
PublicationAb initio quantum calculations for low-energy positron scattering from gas-phase isolated molecular nucleobases which are part of the DNA structure are presented and discussed over the range of 1 eV to 25 eV. The calculations report the integral cross sections (ICSs) and the momentum-transfer cross sections (MTCSs) for Adenine, Guanine, Thymine and Cytosine. The calculations show very clearly the important role of the dominant...
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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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Stripe order and magnetic anisotropy in the S=1 antiferromagnet BaMoP2O8
PublicationMagnetic behavior of yavapaiite-type BaMoP2O8 with the spatially anisotropic triangular arrangement of the S=1Mo4+ ions is explored using thermodynamic measurements, neutron diffraction, and density-functional band-structure calculations. A broad maximum in the magnetic susceptibility around 46 K is followed by the stripe antiferromagnetic order with the propagation vector k=(12,12,12) formed below TN≃21 K. This stripe phase is...
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System information propagation for composite structures
PublicationWe study in details decoherence process of a spin register, coupled to a spin environment. We use recently developed methods of information transfer study in open quantum systems to analyze information flow between the register and its environment. We show that there are regimes when not only the register decoheres effectively to a classical bit string, but this bit string is redundantly encoded in the environment, making it available...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublicationA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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Investigating Layered Topological Magnetic Materials as Efficient Electrocatalysts for the Hydrogen Evolution Reaction under High Current Densities
PublicationDespite considerable progress, high-performing durable catalysts operating under large current densities (i.e., >1000 mA/cm2) are still lacking. To discover platinum group metal-free (PGMfree) electrocatalysts for sustainable energy, our research involves investigating layered topological magnetic materials (semiconducting ferromagnets) as highly efficient electrocatalysts for the hydrogen evolution reaction under high current...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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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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Fluorescence of nanodiamond cocktails: pH-induced effects through interactions with comestible liquids
PublicationFluorescent nanodiamonds with nitrogen-vacancy centers have become important nanoscale probes for sensing and imaging. The surface chemistry of the nanodiamonds influences their emission, interactions, and quantum properties. In this work, we propose to utilize fluorescent nanodiamonds as photostable markers for investigation of comestible liquids. We prepared nanodiamond/comestibles suspensions/cocktails with a wide range of pH...
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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...
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublicationReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Site-selective magnetic order of neptunium inNp2Ni17
PublicationWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...
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Necessary and Sufficient Condition for State-Independent Contextual Measurement Scenarios
PublicationThe problem of identifying measurement scenarios capable of revealing state-independent contextuality in a given Hilbert space dimension is considered. We begin by showing that for any given dimension d and any measurement scenario consisting of projective measurements, (i) the measure of contextuality of a quantum state is entirely determined by its spectrum, so that pure and maximally mixed states represent the two extremes...
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Elemental and tight monogamy relations in nonsignaling theories
PublicationPhysical principles constrain the way nonlocal correlations can be distributed among distant parties. These constraints are usually expressed by monogamy relations that bound the amount of Bell inequality violation observed among a set of parties by the violation observed by a different set of parties. We prove here that much stronger monogamy relations are possible for nonsignaling correlations by showing how nonlocal correlations...
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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 real-life situations, has...
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Formation of carbon monoxide by radiative association: a quantum dynamical study
PublicationRate coefficients for the formation of carbon monoxide (CO) by radiative association of carbon and oxygen atoms are computed using quantum dynamical simulations. At temperatures above 10 K CO radiative association is dominated by C(3P) and O(3P) approaching on the A1Π potential energy curve. The rate coefficient is estimated as k=A(T/300 K)αexp−β/T with A= 1.39 × 10−18 cm3 s−1, α=−0.016 and β= 92.2 for temperatures between 6 and...
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Mechanism of hopping conduction in Be–Fe–Al–Te–O semiconducting glasses and glass–ceramics
PublicationElectrical properties of beryllium-alumino-tellurite glasses and glass–ceramics doped with iron ions were studied using impedance spectroscopy. The conductivity was measured over a wide frequency range from 10 mHz to 1 MHz and the temperature range from 213 to 473 K. The D.C. conductivity values showed a correlation with the Fe-ion concentration and ratio of iron ions on different valence states in the samples. On the basis of...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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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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Evaluating experimental molecular physics studies of radiation damage in DNA*
PublicationThe field of Atomic and Molecular Physics (AMP) is a mature field exploring the spectroscopy, excitation, ionisation of atoms and molecules in all three phases. Understanding of the spectroscopy and collisional dynamics of AMP has been fundamental to the development and application of quantum mechanics and is applied across a broad range of disparate disciplines including atmospheric sciences, astrochemistry, combustion and environmental...
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Constructing genuinely entangled multipartite states with applications to local hidden variables and local hidden states models
PublicationBuilding upon the results of R. Augusiak et al. [Phys. Rev. Lett. 115, 030404 (2015)] we develop a general approach to the generation of genuinely entangled multipartite states of any number of parties from genuinely entangled states of a fixed number of parties, in particular, the bipartite entangled ones. In our approach, certain isometries whose output subspaces are either symmetric or genuinely entangled in some multipartite...
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Hydroperoxyl radical and formic acid formation from common DNA stabilizers upon low energy electron attachment
Publication2-Amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) and ethylenediaminetetraacetic acid (EDTA) are key components of biological buffers and are frequently used as DNA stabilizers in irradiation studies. Such surface or liquid phase studies are done with the aim to understand the fundamental mechanisms of DNA radiation damage and to improve cancer radiotherapy. When ionizing radiation is used, abundant secondary electrons are formed...
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(CsX)Cu5O2(PO4)2 (X = Cl, Br, I): A Family of Cu2+ S = 1/2 Compounds with Capped-Kagomé Networks Composed of OCu4 Units
PublicationThree new salt inclusion compounds (CsX)Cu5O2(PO4)2 (X = Cl, Br, I), phosphate analogues of the kagomé mineral averievite, are reported. Their crystal structures are composed of trigonal networks of corner-sharing OCu4 anion-centered tetrahedra, forming capped-kagomé planes, which can also be regarded as two-dimensional slices along the [111] direction of a pyrochlore lattice. Magnetization and heat capacity measurements reveal...
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The LaPdIn 4 indide and elementary properties of the LaTIn 4 ( T = Ni, Pd, Pt) materials family
PublicationThe indium-rich intermetallic compound LaPdIn4 is reported, prepared by arc-melting and annealing at 600 C. Single crystal X-ray diffraction found the material to be orthorhombic, space group Cmcm (No. 63), with lattice parameters a ¼ 4.5462(3) Å, b ¼ 16.9208(10) Å, and c ¼ 7.3100(5) Å. This previously unreported indide is isostructural with LaNiIn4 and LaPtIn4. It is demonstrated that all three compounds in the LaTIn4 (T ¼ Ni,...
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The Ellenbogen’s “Matter as Software” Concept for Quantum Computer Implementation: IV. The X@C60 Molecular Building Blocks (MBBs) and Computing System Lifetime Estimation
PublicationThe problem of approximate lifetimes of individual X@C60 MBBs and tip-based nanofabricated quantum computing device systems is discussed under the conservative assumption of single-point failure. A single chemical transformation of the C60 cage into high-energy opened o-C60 isomer which forms the communication canal for the low energy transfer of an X atom from X@C60 MBB to the outside environment was studied. According to the...
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Spinon excitations in the quasi-one-dimensional S=12 chain compound Cs4CuSb2Cl12
PublicationThe spin−1/2 Heisenberg antiferromagnetic chain is ideal for realizing one of the simplest gapless quantum spin liquids (QSLs), supporting a many-body ground state whose elementary excitations are fractional fermionic excitations called spinons. Here we report the discovery of such a one-dimensional (1D) QSL in Cs4CuSb2Cl12. Compared to previously reported S=1/2 1D chains, this material possesses a wider temperature range over...
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Determination of aminoglycoside antibiotics: current status and future trends
PublicationThe use of aminoglycoside antibiotics is prevalent in medicine and agriculture. Their overuse increases their mobility in the environment, resulting in a need for reliable methods for their determination in a variety of matrices. However, the properties of aminoglycosides, in particular their high polarity, make the development of such methods a non-trivial task, inciting researchers to tackle this complex issue from different...
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublicationThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publicationabstract = { The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of $^{12}$C$_2$^-$ ($^2 \Sigma_g^+$) with H$_2$ ($^1 \Sigma_g^+$) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are...
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Quantum and carbon dots conjugated molecularly imprinted polymers as advanced nanomaterials for selective recognition of analytes in environmental, food and biomedical applications
PublicationSamples with complex matrix analyzed during explanation of pathogenesis of various diseases and food or environmental monitoring request advanced analytical and instrumental devices. Among the materials used for described purposes, quantum (QDs) or carbon dots (CDs) layered by molecularly imprinted polymer (MIP) shells have gained widespread attention. Unique optical and physicochemical properties of QDs/CDs together with high...
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Quantifying Contextuality
PublicationContextuality is central to both the foundations of quantum theory and to the novel information processing tasks. Despite some recent proposals, it still faces a fundamental problem: how to quantify its presence? In this work, we provide a universal framework for quantifying contextuality. We conduct two complementary approaches: (i) the bottom-up approach, where we introduce a communication game, which grasps the phenomenon of...
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Crossover from charge density wave stabilized antiferromagnetism to superconductivity in Nd1−xLaxNiC2 compounds
PublicationThe path from the charge density wave antiferromagnet NdNiC2 to the noncentrosymmetric superconductor LaNiC2 is studied by gradual replacement of Nd by La ions. The evolution of physical properties is explored by structural, magnetic, transport, magnetoresistance, and specific heat measurements. With the substitution of La for Nd, the Peierls temperature is gradually suppressed, which falls within the BCS mean-field relation for...
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublicationWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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Extending loophole-free nonlocal correlations to arbitrarily large distances
PublicationQuantum theory allows spatially separated observers to share nonlocal correlations, which enable them to accomplish classically inconceivable information processing and cryptographic feats. However, the distances over which nonlocal correlations can be realized remain severely limited due to their high fragility to noise and high threshold detection efficiencies. To enable loophole- free nonlocality across large distances, we introduce...
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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 and Experimental Studies on the Visible Light Activity of TiO2 Modified with Halide-Based Ionic Liquids
PublicationFormation of a surface complex between organic molecules and TiO2 is one of the possible strategies for the development of visible light-induced TiO2 photoactivity. Herein, three ionic liquids (ILs) with the same cation and dierent anions (1-butylpirydynium chloride/bromide/iodide) have been applied for the surface modification of TiO2 and to understand the role of anions in visible light-induced activity of ILs-TiO2 systems. Photocatalytic...
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublicationPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Soft X-ray Induced Production of Neutral Fragments in High-Rydberg States at the O 1s Ionization Threshold of the Water Molecule
PublicationDissociation of water molecules after soft X-ray absorption can yield neutral fragments in high-Rydberg (HR) states. We have studied the production of such fragments by field ionization and ion time-of-flight (TOF) spectrometry. Neutral HR fragments are created at all resonances below the O 1s ionization potential (IP) and particularly within 1 eV above the O 1s IP. The latter effect is due to the recapture of the O 1s photoelectrons...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublicationAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2
PublicationWe combine molecular dynamics, statistical mechanics, and hybrid quantum mechanics/molecular mechanics simulations to describe mechanistically the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp). Our study analyzes the binding mode of both natural triphosphate substrates as well as remdesivir triphosphate (the active form of drug), which is bound preferentially over ATP by RdRp while...
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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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Visible light photocatalytic activity of ionic liquid-TiO2 spheres: effect of the ionic liquid's anion structure
PublicationThe effect of the ionic liquid’s (IL) anion type ([BIMIM][X], where X= [Br], [PF6] or [OctSO4]) and content on the morphology, surface properties and photoactivity of TiO2 obtained by solvothermal method has been systematically investigated. Our results revealed that the presence of [Br], [OctSO4] anions favors formation of anatase phase, while presence of [PF6] anion causes formation of mixture of anatase and Ti(OH)PO4 phases....
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Highly Visible-Light-Photoactive Heterojunction Based on TiO2 Nanotubes Decorated by Pt Nanoparticles and Bi2S3 Quantum Dots
PublicationA heterojunction with excellent visible light response and stability based on titanium dioxide nanotubes (TiO2 NTs), bismuth sulfide quantum dots (Bi2S3 QDs), and platinum nanoparticles (Pt NPs) is proposed. Both Pt NPs (3.0 ± 0.2 nm) and Bi2S3 QDs (3.50 ± 0.20 nm) are well distributed on the (i) top parts, (ii) inner walls, and (iii) outer walls of the TiO2 NTs. Visible-light-induced photoreaction was initialized by excitation...