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Wyniki wyszukiwania dla: QUANTUM CHEMICAL SIMULATIONS
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Dirac fermions and possible weak antilocalization in LaCuSb2
PublikacjaLayered heavy-metal square-lattice compounds have recently emerged as potential Dirac fermion materials due to bonding within those sublattices. We report quantum transport and spectroscopic data on the layered Sb square-lattice material LaCuSb2. Linearly dispersing band crossings, necessary to generate Dirac fermions, are experimentally observed in the electronic band structure observed using angle-resolved photoemission spectroscopy,...
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Reexamination of the decoherence of spin registers
PublikacjaWe 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....
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Ti/TiO2 nanotubes sensitized PbS quantum dots as photoelectrodes applied for decomposition of anticancer drugs under simulated solar energy
PublikacjaOne of the challenges in research into photoelectrocatalytic (PEC) degradation of pollutants is finding the appropriate photoanode material, which has a significant impact on the process efficiency. Among all others, photoelectrodes based on an ordered TiO2 nanotube arrays are a promising material due to well-developed surface area and efficient charge separation. To increase the PEC activity of this material, the SILAR method was...
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The effects of bifunctional linker and reflux time on the surface properties and photocatalytic activity of CdTe quantum dots decorated KTaO3 composite photocatalysts
PublikacjaNovel CdTe-KTaO3composite photocatalysts were successfully synthesized by using thioglycolic acid(TGA) or 3-mercaptopropionic acid (MPA) as linker molecules which facilitated attachment of CdTequantum dots to the surface of KTaO3nanocubes. The as-prepared photocatalysts were characterizedby UV–vis diffuse reflectance spectroscopy (DRS), X-ray diffraction (XRD), scanning electron microscopy(SEM), transmission electron microscopy...
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From unextendible product bases to genuinely entangled subspaces
PublikacjaUnextendible product bases (UPBs) are interesting mathematical objects arising in composite Hilbert spaces that have found various applications in quantum information theory, for instance in a construction of bound entangled states or Bell inequalities without quantum violation. They are closely related to another important notion, completely entangled subspaces (CESs), which are those that do not contain any fully separable pure...
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Information transfer during the universal gravitational decoherence
PublikacjaRecently Pikovski et al. (Nat Phys 11:668, 2015) have proposed in an intriguing universal decoherence mechanism, suggesting that gravitation may play a conceptually important role in the quantum-to-classical transition, albeit vanishingly small in everyday situations. Here we analyze information transfer induced by this mechanism. We show that generically on short time-scales, gravitational decoherence leads to a redundant information...
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Foliate-Targeting Quantum Dots-β-Cyclodextrin Nanocarrier for Efficient Delivery of Unsymmetrical Bisacridines to Lung and Prostate Cancer Cells
PublikacjaTargeted drug delivery by nanocarriers molecules can increase the efficiency of cancer treatment. One of the targeting ligands is folic acid (FA), which has a high affinity for the folic acid receptors, which are overexpressed in many cancers. Herein, we describe the preparation of the nanoconjugates containing quantum dots (QDs) and β-cyclodextrin (β-CD) with foliate-targeting properties for the delivery of anticancer compound...
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Quantum Dots as a Good Carriers of Unsymmetrical Bisacridines for Modulating Cellular Uptake and the Biological Response in Lung and Colon Cancer Cells
PublikacjaNanotechnology-based drug delivery provides a promising area for improving the efficacy of cancer treatments. Therefore, we investigate the potential of using quantum dots (QDs) as drug carriers for antitumor unsymmetrical bisacridine derivatives (UAs) to cancer cells. We examine the influence of QD–UA hybrids on the cellular uptake, internalization (Confocal Laser Scanning Microscope), and the biological response (flow cytometry...
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
PublikacjaIn this paper droplet evaporative crystallization of salicylic acid (SA) and acetylsalicylic acid (ASA) crystals on different surfaces, such as glass, polyvinyl alcohol (PVA), and paraffin was studied. The obtained crystals were analyzed using powder X-ray diffraction (PXRD) technique. In order to better understand the effect of the surface on evaporative crystallization, crystals deposited on glass were scraped off. Moreover,...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublikacjaThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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Poly-L-Lysine-functionalized fluorescent diamond particles: pH triggered fluorescence enhancement via surface charge modulation
PublikacjaRecently, the interest in applying fluorescent diamond particles (FDPs) containing nitrogen-vacancy (NV) centers for enhancing the mechanical and chemical properties of some materials, biological imaging, and sensing has been expanding rapidly. The unique properties of NV centers such as intensive, time-stable fluorescence, and an electron spin, which exhibits long coherence time and may be manipulated using external stimuli, such...
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Efficacious Alkaline Copper Corrosion Inhibition by a Mixed Ligand Copper(II) Complex of 2,2′-Bipyridine and Glycine: Electrochemical and Theoretical Studies
PublikacjaA mixed ligand copper(II) complex, namely, [Cu(BPy)(Gly)Cl]⋅2H2O (CuC) (BPy=2,2′-bipyridine and Gly=glycine), was synthesized and characterized. The synthesized CuC complex was tested as inhibitor to effectively mitigate the corrosion of copper in alkaline solutions using the linear sweep voltammetry (LSV) and linear polarization resistance (LPR) techniques. For the sake of comparison, such two D.C. electrochemical techniques were...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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An approach to constructing genuinely entangled subspaces of maximal dimension
PublikacjaGenuinely entangled subspaces (GESs) are the class of completely entangled subspaces that contain only genuinely multiparty entangled states. They constitute a particularly useful notion in the theory of entanglement but also have found an application, for instance, in quantum error correction and cryptography. In a recent study (Demianowicz and Augusiak in Phys Rev A 98:012313, 2018), we have shown how GESs can be efficiently...
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Can architecture be 11-dimensional? The nature of space in the architecture of the digital world era
PublikacjaThis research aims to explore the development of architectural theories about ‘architectural dimensions’ and look at architecture as a multidimensional space. It is important to understand that with today's development of virtual reality technology and through the combination of theories of physics and architecture, a new possibility of creating space has emerged. The arguments are made through inductive reasoning and grounded...
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Charge dependence of fragmentation process induced by ion collisions with furan molecule
PublikacjaThe goal of this work is to describe the system evolution after ion-molecule interaction. We combine different quantum chemistry and statistical mechanics approaches in order to give extended description of the process. Herein we report on a recent study of the fragmentation mechanism of neutral, singly- and doubly-ionized furan molecule in the gas phase.
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Entanglement-swapping boxes and their communication properties
PublikacjaWe pose the fundamental question of communication properties of primitives irrespectively of their implementation. To illustrate the idea we introduce the concept of entanglement-swapping boxes, i.e., we consider any quantum operations which perform entanglement swapping, not necessarily via simple quantum teleportation. We ask a question about the properties of such boxes, i.e., what local operations and how much classical communication...
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NbIr 2 B 2 and TaIr 2 B 2 – New Low Symmetry Noncentrosymmetric Superconductors with Strong Spin–Orbit Coupling
PublikacjaSuperconductivity was first observed more than a century ago, but the search for new superconducting materials remains a challenge. The Cooper pairs in superconductors are ideal embodiments of quantum entanglement. Thus, novel superconductors can be critical for both learning about electronic systems in condensed matter and for possible application in future quantum technologies. Here two previously unreported materials, NbIr2B2...
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Executing Multiple Simulations in the MERPSYS Environment
PublikacjaThe chapter investigates the steps necessary to perform a simulation instance in the MERPSYS environment and discusses potential limitations in case when vast numbers of simulations are required. An extended architecture is proposed which includes a JMS-based simulation queue and multiple distributed simulators, overcoming the potential bottlenecks. The chapter introduces also methods for preparing suites of multiple simulations...
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The Effect of AgInS2, SnS, CuS2, Bi2S3 Quantum Dots on the Surface Properties and Photocatalytic Activity of QDs-Sensitized TiO2 Composite
PublikacjaThe eect of type (AgInS2, SnS, CuS2, Bi2S3) and amount (5, 10, 15 wt%) of quantum dots (QDs) on the surface properties and photocatalytic activity of QDs-sensitized TiO2 composite, was investigated. AgInS2, SnS, CuS2, Bi2S3 QDs were obtained by hot-injection, sonochemical, microwave, and hot-injection method, respectively. To characterize of as-prepared samples high-resolution transmission electron microscopy (HRTEM), scanning...
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Adsorption behavior and corrosion inhibitive characteristics of newly synthesized cyano-benzylidene xanthenes on copper/sodium hydroxide interface: Electrochemical, X-ray photoelectron spectroscopy and theoretical studies
PublikacjaElegant process for synthesis of 3-(7H-dibenzo[c,h]xanthen-7-yl)benzaldehyde (3), as new starting material to create a set of novel xanthene analogues, 2-(3-(7H-dibenzo[c,h]xanthen-7-yl)benzylidene)malononitrile (4), 3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylic acid (5), and Ethyl-3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylate (6), was achieved starting with available materials under mild conditions. Various...
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Unifying Aspects of Generalized Calculus
PublikacjaNon-Newtonian 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.
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublikacjaAb 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 Born-Oppenheimer 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 lithium-caesium dimer. Three-body nonadditive forces...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublikacjaThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Stark effect of atomic helium singlet lines
PublikacjaWe present experimental and theoretical investigations of the He spectral series 2S1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) and 2P1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) in electric fields up to 1635 kV/cm. Apart from the allowed transitions with |ΔL|=1, the transitions with |ΔL|=0,2,3,…-without field strictly forbidden-were observed. Several He patterns become similar to hydrogen patterns, which means they are nearly symmetric and show in higher fields...
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Duhem and Natanson: Two Mathematical Approaches to Thermodynamics
PublikacjaIn this article, the previously unrecognized contributions of Pierre Duhem and Ladislavus Natanson in thermodynamics are shown. The mathematical remodelling of a few of their principal ideas is taken into consideration, despite being neglected in the literature. To emphasize these ideas in an appropriate epistemological order, it would be crucial to first revalue and reconstruct some underrepresented parts of the proceedings process...
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Information content of systems as a physical principle
PublikacjaTo explain the conceptual gap between classical and quantum and other, hypothetical descriptions of the world, several principles have been proposed. So far, all these principles have not explicitly included the uncertainty relation. Here we introduce an information content principle ( ICP ) which represents a constrained uncertainty principle. The principle, by taking into account the encoding and decoding properties of a single physical...
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Analytical progress on symmetric geometric discord: Measurement-based upper bounds
PublikacjaQuantum correlations may be measured by means of the distance of the state to the subclass ofstates having well defined classical properties. In particular, a geometric measure of asymmetricdiscord [Daki´c et al., Phys. Rev. Lett. 105, 190502 (2010)] was recently defined as the Hilbert-Schmidt distance of a given two-qubit state to the closest classical-quantum (CQ) correlated state.We analyze a geometric measure of symmetric...
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Constructive entanglement test from triangle inequality
PublikacjaWe derive a simple lower bound on the geometric measure of entanglement for mixed quantum states in the case of a general multipartite system. The main ingredient of the presented derivation is the triangle inequality applied to the root infidelity distance in the space of density matrices. The obtained bound leads to entanglement criteria with a straightforward interpretation. The proposed criteria provide an experimentally accessible,...
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Computed vibrational excitation ofCF4by low-energy electrons and positrons: Comparing calculations and experiments
PublikacjaQuantum calculations for the excitation of the asymmetric modes of the CF4 target gas, ν3 and ν4, by impact of low-energy electrons and positrons are carried out in the energy range around 1 eV and are compared with recent experimental findings. The similarities and differences between the two types of projectiles, and the two different modes, are analyzed and discussed vis à vis the present accord with the experimental results.
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Nanoparticles preparation using microemulsion systems
PublikacjaMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...
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Enhancement of the Magnetic Coupling in Exfoliated CrCl 3 Crystals Observed by Low‐Temperature Magnetic Force Microscopy and X‐ray Magnetic Circular Dichroism
PublikacjaMagnetic crystals formed by 2D layers interacting by weak van der Waals forces are currently a hot research topic. When these crystals are thinned to nanometric size, they can manifest strikingly different magnetic behavior compared to the bulk form. This can be the result of, for example, quantum electronic confinement effects, the presence of defects, or pinning of the crystallographic structure in metastable phases induced by...
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Experimental Extraction of Secure Correlations from a Noisy Private State
PublikacjaWe report experimental generation of a noisy entangled four-photon state that exhibits a separation between the secure key contents and distillable entanglement, a hallmark feature of the recently established quantum theory of private states. The privacy analysis, based on the full tomographic reconstruction of the prepared state, is utilized in a proof-of-principle key generation. The inferiority of distillation-based strategies...
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Crystallization of space: Space-time fractals from fractal arithmetic
PublikacjaFractals 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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DFT studies of the refractive index of boron-doped diamond
PublikacjaThe density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated the refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performanceaccuracy method for calculation of such materials....
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Automatic Regularization by Quantization in Reducible Representations of CCR: Point-Form Quantum Optics with Classical Sources
PublikacjaElectromagnetic fields are quantized in a manifestly covariant way by means ofa class of reducible "center-of-mass N-representations" of the algebra of canonical commutationrelations (CCR). The four-potential Aa(x) transforms in these representations as aHermitian four-vector field in Minkowski four-position space (without change of gauge), butin momentum space it splits into spin-1 massless photons and two massless scalars. Whatwe...
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Experimental generation of complex noisy photonic entanglement
PublikacjaWe present an experimental scheme based on spontaneous parametric down-conversion to produce multiple-photon pairs in maximally entangled polarization states using an arrangement of two type-I nonlinear crystals. By introducing correlated polarization noise in the paths of the generated photons we prepare mixed-entangled states whose properties illustrate fundamental results obtained recently in quantum information theory, in particular those...
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Absolute configurations of C34 and C35 of antibiotic niphimycin A
PublikacjaThe relative configurations of four stereogenic centers of the C33-C42 fragment of niphimycin A were assigned as 2S*, 3R*, 4S* and 6S*, based upon (1)H NMR analysis with double-quantum filtered COSY and nuclear Overhauser spectroscopy experiments. These data were then correlated with absolute configurations at C36 and C38 of niphimycin A, which were declared previously as 36S and 38S [3]. This allowed for the assignment of the...
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Absolute configurations of C34 and C35 of antibiotic niphimycin A
PublikacjaThe relative configurations of four stereogenic centers of the C33-C42 fragment of niphimycin A were assigned as 2S*, 3R*, 4S* and 6S*, based upon 1H NMR analysis with double-quantum filtered COSY and nuclear Overhauser spectroscopy experiments. These data were then correlated with absolute configurations at C36 and C38 of niphimycin A, which were declared previously as 36S and 38S [3]. This allowed for the assignment of the absolute...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublikacjaDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Extending loophole-free nonlocal correlations to arbitrarily large distances
PublikacjaQuantum 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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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublikacjaCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublikacjaCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
PublikacjaCrystal growth behavior of benzoic acid crystals on different surfaces was examined. The performed experiments documented the existence of very strong influence introduced by polar surfaces as glass, gelatin, and polyvinyl alcohol (PVA) on the growth of benzoic acid crystals. These surfaces impose strong orientation effect resulting in a dramatic reduction of number of faces seen with x-ray powder diffractions (XPRD). However,...
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On coertia and inertia in aspects of Natanson’s nonlinear extended thermodynamics
PublikacjaIn this article, the previously underrepresented contributions of Natanson to the field of thermodynamics have been presented. In order to identify a source of irreversibility at Nature, Natanson introduced the concept of Coertia, which is similar to inertia. Natanson’s Coertia is a fundamental property of space that is responsible for every irreversible phenomena in matter, as well as in the electromagnetic and gravitational fields....
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Factory Acceptance Test – Strain Gauge Measurement, Report no: WOiO /II/123/2014
PublikacjaTested object was 40 meters long jib and its foundation, placed in Gdansk Shiprepair Yard, manufactured by KMK. The contruction was dedicated to the passenger cruise vessel "Quantum of the Seas" The Strain Gauge measurement in different location and load situation was done in order to validate calculation finite element models used during strength analysis for project. The expertise contains: methodology of the measurements, description...
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Multipartite secret key distillation and bound entanglement
PublikacjaRecently it has been shown that quantum cryptography beyond pure entanglement distillation is possible and a paradigm for the associated protocols has been established. Here we systematically generalize the whole paradigm to the multipartite scenario. We provide constructions of new classes of multipartite bound entangled states, i.e., those with underlying twisted Greenberger-Horne-Zeilinger (GHZ) structure and nonzero distillable...
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Strahlungslose Übertragung von Elektronenanregungsenergie bei zweidimensionalen lumineszierenden Systemen
PublikacjaAn expression for the photoluminescence (PhL) quantum yield of donors in two-dimensional systems as depending on the concentration ratio nD'/nA' of donors and acceptors has been obtained. In the particular case nD' ⪡ nA' the expression reduces to the form given by other authors. The obtained formula can also be applied to the description of the concentrational quenching of PhL when dimers act as acceptors. The theory has been...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe 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...