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Wyniki wyszukiwania dla: QUANTUM

Wyniki wyszukiwania dla: QUANTUM

  • QUEUE II Winter School

    Kursy Online
    • M. Czachor
    • J. Szostak
    • J. Borucka
    • M. Bobrowski

    QUEUE = QUantum and molEcUlEsIt's a school organized for all those young scientists and students who wish to learn on the basics and advances in quantum ideas and methodologies and its practical applications for living problems in chemistry, electrochemistry and material sciences. The students will learn on how to perform the quantum-chemical computations, because we have planned a big block of laboratories, aside from lectures,...

  • QUEUE I Summer School

    Kursy Online
    • M. Czachor
    • A. Bartłomiejczyk
    • J. Szostak
    • J. Borucka
    • M. Hoppe
    • M. Bobrowski

    QUEUE = QUantum and molEcUlEsIt's a school organized for all those young scientists and students who wish to learn on the basics and advances in quantum ideas and methodologies and its practical applications for living problems in chemistry, electrochemistry and material sciences. The students will learn on how to perform the quantum-chemical computations, because we have planned a big block of laboratories, aside from lectures,...

  • QUEUE III Summer School

    Kursy Online
    • M. Czachor
    • I. Kuzborska
    • J. Szostak
    • J. Borucka
    • M. Bobrowski
    • B. Mielewska

    QUEUE = QUantum and molEcUlEsIt's a school organized for all those young scientists and students who wish to learn on the basics and advances in quantum ideas and methodologies and its practical applications for living problems in chemistry, electrochemistry and material sciences. The students will learn on how to perform the quantum-chemical computations, because we have planned a big block of laboratories, aside from lectures,...

  • Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule

    Dane Badawcze

    High accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...

  • Sudden death of effective entanglement

    Publikacja

    - PHYSICAL REVIEW A - Rok 2010

    Sudden death of entanglement is a well-known effect resulting from the finite volume of separable states. We study the case when the observer has a limited measurement capability and analyze the effective entanglement (i.e., entanglement minimized over the output data). We show that in the well-defined system of two quantum dots monitored by single-electron transistors, one may observe a sudden death of effective entanglement when...

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  • The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion

    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 is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...

  • Experimentally feasible semi-device-independent certification of four-outcome positive-operator-valued measurements

    Publikacja

    - PHYSICAL REVIEW A - Rok 2019

    Recently the quantum information science community devoted a lot of attention to the theoretical and practical aspects of generalized measurements, the formalism of all possible quantum operations leading to acquisition of classical information. On the other hand, due to imperfections present in quantum devices, and limited thrust to them, a trend of formulating quantum information tasks in a semi-device-independent manner emerged....

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  • The rovibrational energy levels of the diatomic silver anion and neutral silver dimer

    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 is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...

  • The adiabatic potentials of low-lying electronic states of the NaRb molecule

    Adiabatic 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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  • Cytotoxicity of QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells_method of synthesis 2

    Dane Badawcze
    open access

    This study presents absorbance of formazan product (converted from MTT) which corresponds the  cytotoxicity of QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells (method of synthesis 2).  Holo-Tf (transferrin) was used as a linker between quantum dots (QDs) and compound (C-2028).

  • Cytotoxicity of QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells_method of synthesis 3

    Dane Badawcze
    open access

    This study presents absorbance of formazan product (converted from MTT) which corresponds the  cytotoxicity of QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells (method of synthesis 3).  Holo-Tf (transferrin) was used as a linker between quantum dots (QDs) and compound (C-2028).

  • Anomalous anisotropy of deuterium-grown boron-doped diamond and the role of boron-tetramers in the Mott-Insulator transition

    Dane Badawcze
    open access
    • M. Sobaszek
    • S. Kwon
    • M. Winiarski
    • B. Rutkowski
    • J. Ryl
    • D. Wang
    • X. Li
    • M. Bockrath
    • W. Goddard III

    We show anisotropy in the superconductivity for boron-doped diamond thin films prepared with Microwave Plasma Assisted Chemical Vapor Deposition using deuterium-rich plasma. This anomalous phase transition is linked with the emergence of boson quantum entanglement states behaving as a bosonic insulating state. Here, we show that the superconducting...

  • Cytotoxicity of C-2028, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst H460 cancer cells

    Dane Badawcze
    open access

    This study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst H460 cancer cells.  FA (folic acid) was used as a linker between quantum dots (QDs) and compound (C-2028) at different concentration (50-200 µM).

  • Cytotoxicity of QDgreen-holo-Tf, QDred-holo-Tf, QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells_method of synthesis 1

    Dane Badawcze
    open access

    This study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of QDgreen-holo-Tf, QDred-holo-Tf, QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells (method of synthesis 1).  Holo-Tf (transferrin) was used as a linker between quantum dots (QDs) and compound (C-2028).

  • The luminescence study ofNaK2Li[Li3SiO4]4:Eu coumpounds.

    Dane Badawcze

    Narrowband green phosphors with high quantum efficiency are required for backlighting white light-emitting diode (WLED) devices. Materials from the A[Li3SiO4]4:Eu2+ family have recently been proposed as having superior properties to industry-standard β-SiAlON green phosphors. Here, we show that a cheap, easily synthesized host NaK2Li[Li3SiO4]4 (NKLLSO)...

  • Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst LNCaP cancer cells

    Dane Badawcze
    open access

    This study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst LNCaP cancer cells.  FA (folic acid) was used as a linker between quantum dots (QDs) and compound (C-2028) at different concentration (50-200 µM).

  • Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst Du-145 cancer cells

    Dane Badawcze
    open access

    This study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst H460 cancer cells.  FA (folic acid) was used as a linker between quantum dots (QDs) and compound (C-2028) at different concentration (50-200 µM).

  • QUEUE I

    Wydarzenia

    26-09-2022 10:12 - 30-09-2022 10:12

    Faculty of Applied Physics and Mathematics of Gdańsk Tech invites international students to the next summer school - Quantum and Molecules I (QUEUE I), organized within the ScienceApp project.

  • Objectivity in the non-Markovian spin-boson model

    Publikacja

    - PHYSICAL REVIEW A - Rok 2017

    Objectivity constitutes one of the main features of the macroscopic classical world. An important aspect of the quantum-to-classical transition issue is to explain how such a property arises from the microscopic quantum theory. Recently, within the framework of open quantum systems, there has been proposed such a mechanism in terms of the so-called spectrum broadcast structures. These are multipartite quantum states of the system...

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  • Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst LNCaP cancer cells

    Dane Badawcze
    open access

    Tis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst LNCaP cancer cells.  FA (folic acid) with cyclodextrin (CD) was used as a linker between quantum dots (QDs) and compound (C-2028).

  • Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst Du-145 cancer cells

    Dane Badawcze
    open access

    Tis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst LNCaP cancer cells.  FA (folic acid) with cyclodextrin (CD) was used as a linker between quantum dots (QDs) and compound (C-2028).

  • Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst H460 cancer cells

    Dane Badawcze
    open access

    This study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst H460 cancer cells.  FA (folic acid) with cyclodextrin (CD) was used as a linker between quantum dots (QDs) and compound (C-2028).

  • Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst MRC-5 normal cells

    Dane Badawcze
    open access

    Tis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst MRC-5 normal cells.  FA (folic acid) with cyclodextrin (CD) was used as a linker between quantum dots (QDs) and compound (C-2028).

  • Monitoring of the Process of System Information Broadcasting in Time

    One of the problems of quantum physics is how a measurement turns quantum, noncopyable data, towards copyable classical knowledge. We use the quantum state discrimination in a central system model to show how its evolution leads to the broadcasting of the information, and how orthogonalization and decoherence factors allow us to monitor the distance of the state in question to the one perfectly broadcasting information, in any...

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  • Swapping Space for Time: An Alternative to Time-Domain Interferometry

    Publikacja

    Young's double-slit 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...

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  • Hidden Tensor Structures

    Publikacja

    - ENTROPY - Rok 2024

    Any single system whose space of states is given by a separable Hilbert space is automatically equipped with infinitely many hidden tensor-like structures. This includes all quantum mechanical systems as well as classical field theories and classical signal analysis. Accordingly, systems as simple as a single one-dimensional harmonic oscillator, an infinite potential well, or a classical finite-amplitude signal of finite duration...

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  • Characterizing the Performance of <span class="sc">xor</span> Games and the Shannon Capacity of Graphs

    Publikacja

    - PHYSICAL REVIEW LETTERS - Rok 2014

    In this Letter we give a set of necessary and sufficient conditions such that quantum players of a two-party xor game cannot perform any better than classical players. With any such game, we associate a graph and examine its zero-error communication capacity. This allows us to specify a broad new class of graphs for which the Shannon capacity can be calculated. The conditions also enable the parametrization of new families of games...

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  • Konzetrationslöschung durch Energieübertragung bei der Lumineszenz von Lösungen

    Publikacja
    • C. Bojarski
    • J. Kuśba
    • G. Obermüller

    - Rok 1971

    The absorption spectra and quantum yields of the fluorescence of rhodamine 6 G are investigated in two different water-glycerol mixtures as a function of the rhodamine concentration. The observed concentration quenching is attributed to the formation of rhodamine dimers and the decrease in quantum yield is compared with theoretical concepts about concentration quenching by energy transfer to the dimers.

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  • Increased Certification of Semi-device Independent Random Numbers using Many Inputs and More Postprocessing

    Publikacja
    • P. A. Mironowicz
    • A. Tavakoli
    • A. Hameedi
    • B. Marques
    • M. Pawłowski
    • M. Bourennane

    - NEW JOURNAL OF PHYSICS - Rok 2016

    Quantum communication with systems of dimension larger than two provides advantages in information processing tasks. Examples include higher rates of key distribution and random number generation. The main disadvantage of using such multi-dimensional quantum systems is the increased complexity of the experimental setup. Here, we analyze a not-so-obvious problem: the relation between randomness certification and computational requirements...

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  • Vibrational Quenching of Optically Pumped Carbon Dimer Anions

    Publikacja
    • M. Nötzold
    • R. Wild
    • C. Lochmann
    • T. Rahim
    • S. P. Melath
    • K. Dulitz
    • B. P. Mant
    • J. Franz
    • F. A. Gianturco
    • R. Wester

    - PHYSICAL REVIEW LETTERS - Rok 2023

    Careful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...

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  • Entangled rendezvous: a possible application of Bell non-locality for mobile agents on networks

    Publikacja

    Rendezvous is an old problem of assuring that two or more parties, initially separated, not knowing the position of each other, and not allowed to communicate, are striving to meet without pre-agreement on the meeting point. This problem has been extensively studied in classical computer science and has vivid importance to modern and future applications. Quantum non-locality, like Bell inequality violation, has shown that in many...

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  • Jerzy Konorski dr hab. inż.

    Jerzy Konorski otrzymał tytuł mgr inż. telekomunikacji na Poitechnice Gdańskiej, zaś stopień doktora n.t. w dyscyplinie informatyka w Instytucie Podstaw Informatyki PAN. W r. 2007 obronił rozprawę habilitacyjną na Wydziale Elektroniki, Telekomnikacji i Informatyki PG. Jest autorem ponad 150 publikacji naukowych, prowadził projekty naukowo-badawcze finansowane ze środków Komitetu Badań Naukowych, UE, US Air Force Office of Scientific...

  • Bound on Bell inequalities by fraction of determinism and reverse triangle inequality

    Publikacja
    • P. Joshi
    • K. Horodecki
    • M. Horodecki
    • P. Horodecki
    • R. Horodecki
    • B. Li
    • S. Szarek
    • T. Szarek

    - PHYSICAL REVIEW A - Rok 2015

    It 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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  • Bell-Type Inequalities from the Perspective of Non-Newtonian Calculus

    Publikacja

    A class of quantum probabilities is reformulated in terms of non-Newtonian calculus and projective arithmetic. The model generalizes spin-1/2 singlet state probabilities discussed in Czachor (Acta Physica Polonica:139 70–83, 2021) to arbitrary spins s. For s → ∞ the formalism reduces to ordinary arithmetic and calculus. Accordingly, the limit “non-Newtonian to Newtonian” becomes analogous to the classical limit of a quantum theory

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  • Towards Resource Theory of Coherence in Distributed Scenarios

    Publikacja

    - Physical Review X - Rok 2017

    The search for a simple description of fundamental physical processes is an important part of quantum theory. One example for such an abstraction can be found in the distance lab paradigm: if two separated parties are connected via a classical channel, it is notoriously difficult to characterize all possible operations these parties can perform. This class of operations is widely known as local operations and classical communication....

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  • On thermal stability of topological qubit in Kitaev's 4D model

    Publikacja

    - OPEN SYSTEMS & INFORMATION DYNAMICS - Rok 2010

    We analyse stability of the four-dimensional Kitaev model-a candidate for scalable quantum memory - in finite temperature within the weak coupling Markovian limit. It is shown that, below a critical temperature, certain topological qubit observables X and Z possess relaxation times exponentially long in the size of the system. Their construction involves polynomial in system size algorithm which uses as an input the results of...

  • Collective Uncertainty Entanglement Test

    Publikacja

    - PHYSICAL REVIEW LETTERS - Rok 2011

    For a given pure state of a composite quantum system we analyze the product of its projections onto aset of locally orthogonal separable pure states. We derive a bound for this product analogous to theentropic uncertainty relations. For bipartite systems the bound is saturated for maximally entangled statesand it allows us to construct a family of entanglement measures, we shall call collectibility. As thesequantities are experimentally...

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  • Progress towards a unified approach to entanglement distribution

    Publikacja

    - PHYSICAL REVIEW A - Rok 2015

    Entanglement distribution is key to the success of secure communication schemes based on quantum mechanics, and there is a strong need for an ultimate architecture able to overcome the limitations of recent proposals such as those based on entanglement percolation or quantum repeaters. In this work we provide a broad theoretical background for the development of such technologies. In particular, we investigate the question of whether...

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  • Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN

    Publikacja
    • M. Gustafsson
    • S. Antipov
    • J. Franz
    • G. Nyman

    - JOURNAL OF CHEMICAL PHYSICS - Rok 2012

    Radiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory...

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  • Teleportation of geometric structures in 3D

    The simplest quantum teleportation algorithms can be represented in geometric terms in spaces of dimensions 3 (for real state vectors) and 4 (for complex state vectors). The geometric representation is based on geometric-algebra coding, a geometric alternative to the tensor-product coding typical of quantum mechanics. We discuss all the elementary ingredients of the geometric version of the algorithm: geometric analogs of states...

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  • Linear game non-contextuality and Bell inequalities—a graph-theoretic approach

    Publikacja

    - NEW JOURNAL OF PHYSICS - Rok 2016

    We 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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  • Robust amplification of Santha-Vazirani sources with three devices

    Publikacja

    - PHYSICAL REVIEW A - Rok 2015

    We demonstrate that amplification of arbitrarily weak randomness is possible using quantum resources. We present a randomness amplification protocol that involves Bell experiments. We find a Bell inequality which can amplify arbitrarily weak randomness and give a detailed analysis of the protocol involving it. Our analysis includes finding a sufficient violation of Bell inequality as a function of the initial quality of randomness....

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  • PHOTON LUMINESCENCE STUDIES OF TETRAHYDROFURAN FOLLOWING TRIHYDROGEN CATIONS IMPACT IN THE 20–1000 EV ENERGY RANGE

    Publikacja

    Photon emission arising during tetrahydrofuran (C4H8O, THF) fragmentation initiated by H3 + ion impact has been studied experimentally. Luminescence fragmentation spectra and the relative emission cross-sections of the excited fragments have been measured using collision-induced emission spectroscopy in the 20–1000 eV energy range. The main features in the spectra are the H Balmer series lines, whose intensities decrease with increasing...

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  • Autocorrelation function for the chosen effective potential of the diatomic silver anion

    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 is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...

  • The luminescence study of (C10H16N)2MnBr4 Organic–Inorganic Hybrid

    Dane Badawcze

    Organic–inorganic hybrid metal halides have recently attracted attention in the global research field for their bright light emission, tunable photoluminescence wavelength, and convenient synthesis method. This study reports the detailed properties of (C10H16N)2MnBr4, which emits bright green light with a high photoluminescence quantum yield. Results...

  • AFM and SSRM investiagtion of carbon nanowalls properties

    Structures with limited dimensionality are of great interest in modern nanotechnology. The properties of these objects are used, among others, for the construction of modern displays or as a base for quantum computers. Carbon nanowalls, which are the subject of the imaging results contained in this collection, are also considered interesting building...

  • A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System

    Publikacja

    - MOLECULES - Rok 2021

    The structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....

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  • Reexamination of the decoherence of spin registers

    Publikacja

    - PHYSICAL REVIEW A - Rok 2019

    We 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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  • Dirac fermions and possible weak antilocalization in LaCuSb2

    Publikacja
    • J. Chamorro
    • A. Topp
    • Y. Fang
    • M. J. Winiarski
    • C. R. Ast
    • M. Krivenkov
    • A. Varykhalov
    • B. J. Ramshaw
    • L. Schoop
    • T. McQueen

    - APL Materials - Rok 2019

    Layered 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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  • TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

    Publikacja
    • J. Dziedzic
    • Y. Mao
    • Y. Shao
    • J. Ponder
    • T. Head-Gordon
    • M. Head-Gordon
    • C. Skylaris

    - JOURNAL OF CHEMICAL PHYSICS - Rok 2016

    We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...

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