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Search results for: quantum%20physics
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Anna Perelomova prof. dr hab.
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Propozycja zagospodarowania osadów ściekowych z Gdańskiej Oczyszczalni Ścieków ''Wschód'.
PublicationPrzedstawiono możliwości zagospodarowania osadów ściekowych z oczyszczalni ''Wschód'' w Gdańsku. Po analizie dopuszczalnych rozwiązań: składowania, nawożenia gleb i rekultywacjiobszarów poprzemysłowych - najbardziej przyszłościowe wydaje się współpalanie suchych osadów z węglem w miejskiej elektrociepłowni. Oczyszczalnia produkuje ok. 22 t s.m. osadów dziennie. Do suszenia może być wykorzystana para odpadowa Rafinerii Gdańskiej,...
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Diatoms Biomass as a Joint Source of Biosilica and Carbon for Lithium-Ion Battery Anodes
PublicationThe biomass of one type cultivated diatoms (Pseudostaurosira trainorii), being a source of 3D-stuctured biosilica and organic matter—the source of carbon, was thermally processed to become an electroactive material in a potential range adequate to become an anode in lithium ion batteries. Carbonized material was characterized by means of selected solid-state physics techniques (XRD, Raman, TGA). It was shown that the pyrolysis...
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Aleksandra Dorota Mielewczyk-Gryń dr hab. inż.
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Bogusław Kusz prof. dr hab. inż.
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Fast multi-objective design optimization of microwave and antenna structures using data-driven surrogates and domain segmentation
PublicationPurpose Strategies and algorithms for expedited design optimization of microwave and antenna structures in multi-objective setup are investigated. Design/methodology/approach Formulation of the multi-objective design problem oriented towards execution of the population-based metaheuristic algorithm within the segmented search space is investigated. Described algorithmic framework exploit variable fidelity modeling, physics- and...
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Gold nanocubic structures agglomeration when put on conductive surfaces
Open Research DataThis dataset contains SEM images of gold nanocubes (AuNC), which were deposited at the conductive Si wafer surface and dried. The deposition method, the solvent used and AuNC concentration have a significant influence on the homogeneous distribution and their agglomeration at the surface, further influencing the electrochemical characteristics of the...
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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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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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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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Investigation of Transport, Magnetic and Electrochemical properties of Nanostructured Conductive Diamond films for Superconductivity and Pesticides Sensing Applications
ProjectsProject realized in Department of Metrology and Optoelectronics according to Umowa nr PPN/BIN/2019/1/00206/U/00001 agreement from 2020-10-13
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Good practices in requirements, project and risk managment in educational IT projects
PublicationOne can find many learning aids and simulations of physical phenomena on the market - provided as a standalone application or as part of an educational package. However, only a few of them allow for the building of interactive experiments: experiments similar to those that should be conducted in physics laboratories at schools. Gdańsk University of Technology decided to fill this market niche by designing and constructing a set...
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Recent total cross section measurements in electron scattering from molecules
PublicationThe grand-total cross sections (TCSs) for electron scattering from a range of molecules, measured over the period 2009-2019 in various laboratories, with the use of different electron transmission systems, are reviewed. Where necessary, the presented TCS data are also compared to earlier results. Collection of investigated molecular targets (biomolecules, biofuels, molecules of technological application,hydrocarbons) reflects their...
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What is in a name: Defining “high entropy” oxides
PublicationABSTRACT High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these materials are bringing together scientists and engineers from physics, chemistry, and materials science. The diversity of each of these disciplines comes with perspectives and jargon that may be confusing to those outside of the individual fields,...
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Numerical modeling of exciton impact in two crystalographic phases of the organo-lead halide perovskite (CH3NH3PbI3) solar cell
PublicationTo improve the power conversion efficiency of solar cells based on organo–lead halide perovskites, a detailed understanding of the device physics is fundamental. Here, a computational analysis of excitons impact is reported for these types of photocell. Numerical calculations based on the model, which take into account electronic charge carriers (electrons and holes), excitons and ions, have been carried out. The role of excitons...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublicationThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Badania występowania metali ciężkich w Zbiorniku Straszyńskim jako źródle wody pitnej dla Gdańska.**2002, 190 s. 56 rys. 62 tab. bibliogr. 176 poz. Rozprawa doktorska /25.06.2002/. P. Gdań., Wydz. Budownictwa Wodnego i In- żynierii Środowiska. Promotor: dr hab. inż. B. Quant, prof. nadzw. PG.
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SEM images of dewetted gold films
Open Research DataGold nanostructures were prepared on silicon - Si(111) as a substrate. as a result of dewetting process. Thin golds films were deposited using a table-top dc magnetron sputtering coater under pure Ar plasma conditions . The Au target had 99.99% purity, the rate of Au layer deposition was about 0.4 nm·s−1 and the incident power was 32 W. The thickness...
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267: Mesenchymal cells regulate growth of intestinal crypts by a Wnt independent mechanism in 3D culture system
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Rengel Cane Sia Doctoral Candidate
PeopleI’m Rengel, born and raised in the Philippines. As an undergraduate I did kinetic modeling on Copper-catalyzed atom transfer radical addition (ATRA). Then I was inspired to do both theoretical and experimental studies, which led me to propose my master’s thesis on Synthesis, Computational, Electrochemical, and Photoconductivity Studies on Naphthalene and its derivatives. This led to a master’s degree in Chemistry in the Mindanao...
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Present state of sewage and wastewater treatment plants in the polish coast of Baltic sea.
PublicationW pracy przedstawiono stan gospodarki ściekowej w czterech strefach polskiego wybrzeża Bałtyku: Zalewu Wiślanego, Zatoki Gdańskiej z Zatoką Pucką, strefy otwartego morza oraz Zalewu Szczecińskiego. Wymienione strefy scharakteryzowano pod względem hydrologicznym oraz przedstawiono charakterystykę i efektywność pracy oczyszczalni ścieków zlokalizowanych na terenie każdej z nich. Ponadto, oszacowano inne, istotnie ważne źródła zanieczyszczeń...
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Gold nanocubic structures agglomeration when put on conductive surfaces
Open Research DataThis dataset contains SEM images of gold nanocubes (AuNC), which were deposited at the conductive Si wafer surface and dried. The deposition method, the solvent used and AuNC concentration have a significant influence on the homogeneous distribution and their agglomeration at the surface, further influencing the electrochemical characteristics of the...
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Morphology and structure of V2O5 nanorods deposited on the silicon substrate after reduction
Open Research DataThe DataSet contains the XRD patterns and SEM micrographs of V2O5 nanorods on the silicon substrate after thermal treatment under a reducing atmosphere. Thin films were annealed at 500C for 40 under a reducing atmosphere (94% Ar, 6% H2).
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SEM micrographs of V2O5 thin films deposited on isotropic etching silicon substrates (111)
Open Research DataThe DataSet contains the scanning electron microscopy (SEM) micrographs of V2O5 thin films deposited on isotropic etching silicon substrates (111). The silicon wafers were etched in a mixture of nitric acid, hydrofluoric acid, and acetic acid in the ratio of 40:1:15. The soaking time for the substrates was from 30 to 90 seconds. The thin films were...
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Effect of copper and silver modification of NH2-MIL-125(Ti) on the photoreduction of carbon dioxide to formic acid over this framework under visible-light irradiation
PublicationCu and Ag enhance the photocatalytic activities of metal–organic frameworks (MOFs) toward CO2 conversion because of their CO2 adsorption capacities and effects on the lowest unoccupied molecular orbital (LUMO) overpotentials of MOFs. However, to date, targeted introduction of metals into MOFs to achieve visible (Vis)- light-active photocatalysts for CO2 photoconversion has not been realized. Herein, a series of aminefunctionalized...
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Why Are Left-Handed G-Quadruplexes Scarce?
PublicationG-quadruplexes (G4s) are nucleic acid structures crucial for the regulation of gene expression and genome maintenance. While they hold promise as nanodevice components, achieving desired G4 folds requires understanding the interplay between stability and structural properties, like helicity. Although right-handed G4 structures dominate the experimental data, the molecular basis for this preference over left-handed helicity is unclear....
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Distributed Representations Based on Geometric Algebra: the Continuous Model
PublicationAuthors revise the concept of a distributed representation of data as well as two previously developed models: Holographic Reduced Representation (HRR) and Binary Spatter Codes (BSC). A Geometric Analogue (GAc - ''c'' stands for continuous as opposed to its discrete version) of HRR is introduced - it employs role-filler binding based on geometric products. Atomic objects are real-valued vectors in n-dimensional Euclidean space...
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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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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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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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Visible-light-driven lanthanide-organic-frameworks modified TiO2 photocatalysts utilizing up-conversion effect
PublicationHighly efficient and quite stable composite with core-shell-like architecture reported herein, responds to the challenge of sunlight-driven photocatalysts. The Ln(ndc)/TiO2 photocatalytic system comprises active lanthanide-carboxylate coordination networks (Nd, Er, Ho, and Tm as metal ions, and 2,6-naphthalene dicar-boxylic acid as the organic linker) and inert titanium dioxide and allow to convert incompatible visible radiation...
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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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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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Electrical properties of organic and perovskite systems used in solar cells
PublicationNowadays, a great progress in the areas of molecular and hybrid photovoltaics is observed. The devices based on organic and perovskite materials are getting attention mostly due to their low cost production process. However, their efficiency and stability are still lower than for inorganic materials which make them less popular. Therefore, a detailed understanding of the device physics is fundamental for organic and perovskite...
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Karol Niklas dr hab. inż.
PeopleKarol NIKLAS is a university professor at Gdansk University of Technology (Faculty of Mechanical Engineering and Ship Technology, Institute of Naval Architecture). He defended his master's thesis on Naval Architecture, specialty Design of vessels and yachts in 2007. In 2008, he completed postgraduate studies in the specialty 'Novel Simulation Methods in Engineering' at the Faculty of Applied Physics and Mathematics. In 2014 awarded...
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Leszek Piotrowski dr hab. inż.
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Big Data i 5V – nowe wyzwania w świecie danych (Big Data and 5V – New Challenges in the World of Data)
PublicationRodzaje danych, składające się na zbiory typu Big Data, to m.in. dane generowane przez użytkowników portali internetowych, dane opisujące transakcje dokonywane poprzez Internet, dane naukowe (biologiczne, astronomiczne, pomiary fizyczne itp.), dane generowane przez roboty w wyniku automatycznego przeszukiwania przez nie Internetu (Web mining, Web crawling), dane grafowe obrazujące powiązania pomiędzy stronami WWW itd. Zazwyczaj,...
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Marek Sylwester Tatara dr inż.
PeopleMarek Tatara achieved his master's degree in the field of Automatic Control and Robotics with specialization Intelligent Decision-making Systems in 2014 at Faculty of Electronics, Telecommunications and Informatics of Gdańsk University of Technology. Earlier this year achieved bachelor's degree in the field of Technical Physics with Nanotechnology specialization. In 2014 started job as lecturer in the Department of Robotics and...
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Caffeine detection using CB-PLA electrode after Nd:YAG laser ablation in He atmosphere
Open Research DataThe dataset contains electrochemical studies in form of cyclic voltammetry (CV) and differential pulse voltammetry (DPV) of laser-activated 3D printed CB-PLA electrodes. The ablation of the 3D-printed CB-PLA electrodes was carried out using a pulsed LaserBlast 500 Nd:YAG laser (Quantel, France) operating at 1064 nm and a 6 ns pulse duration.
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Theory versus experiment for vacuum Rabi oscillations in lossy cavities. II. Direct test of uniqueness of vacuum
PublicationThe paper continues the analysis of vacuum Rabi oscillations we started in part I [Phys. Rev. A 79, 033836 (2009)]. Here we concentrate on experimental consequences for cavity QED of two different classes of representations of harmonic-oscillator Lie algebras. The zero-temperature master equation, derived in part I for irreducible representations of the algebra, is reformulated in a reducible representation that models electromagnetic...
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Electromodulation of monomer and excimer phosphorescence in vacuum-evaporated films of platinum (II) complexes of 1,3-di(2-pyridyl)benzenes
PublicationElectric field-modulated photoluminescence (EML) measurements are presented for vacuum-evaporated films of cyclometallated Pt (II) complexes of 1,3-di(2-pyridyl) benzenes used as triplet emitters in organic light-emitting diodes (OLEDs). The excimer phosphorescence is quenched by the external electric field of 2.5 MV/cm up to 25% but the same effect on monomer phosphorescence is one order of magnitude smaller. The higher quenching...
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublicationThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublicationPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Non-Perfect Propagation of Information to a Noisy Environment with Self-Evolution
PublicationWe study the non-perfect propagation of information for evolving a low-dimensional environment that includes self-evolution as well as noisy initial states and analyse the interrelations between the degree of objectivization and environment parameters. In particular, we consider an analytical model of three interacting qubits and derive its objectivity parameters. The numerical analysis shows that the quality of the spectrum broadcast...