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Wyniki wyszukiwania dla: QUANTUM CHEMISTRY SIMULATIONS
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Jacek Namieśnik prof. dr hab. inż.
OsobyUrodził się 10 grudnia 1949 r. w Mogilnie, zmarł 14 kwietnia 2019 r. w Gdańsku – polski chemik, profesor nauk chemicznych, specjalizujący się w chemii analitycznej i środowiskowej. Rektor Politechniki Gdańskiej w latach 2016–2019. Studia wyższe ukończył w 1972 r. na Wydziale Chemicznym Politechniki Gdańskiej, uzyskując tytuł magistra inżyniera chemika. W 1972 r. rozpoczął pracę na Politechnice Gdańskiej, gdzie w 1978 r. obronił...
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Paweł Możejko dr hab.
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Why Are Left-Handed G-Quadruplexes Scarce?
PublikacjaG-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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New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide
PublikacjaNew protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublikacjaIntermolecular 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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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublikacjaThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Band Gap Engineering toward Semimetallic Character of Quinone-Rich Polydopamine
PublikacjaSemiconductor|melanin interfaces have received increasingly more attention in the fields of photocatalysis and applied electrochemistry because of their facile synthesis, unique electrical properties, and strong capability toward photosensitization. In this work, we describe the electropolymerization of quinone-rich polydopamine (PDA) on the surface of hydrogenated TiO2 nanotubes with enhanced photoactivity in the visible spectrum....
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Marek Tobiszewski dr hab. inż.
OsobyUrodzony 07.04.1984 roku w Gdańsku. W 2012 roku obronił z wyróżnieniem doktorat, w 2017 roku uzyskał habilitację na podstawie osiągnięcia naukowego „Opracowanie służących do oceny uciążliwości środowiskowej procedur analitycznych i rozpuszczalników”. Pracuje w Katedrze Chemii Analitycznej od 2012 roku. Jego zainteresowania naukowe łączą analitykę chemiczną, zwłaszcza analityka związków organicznych w próbkach środowiskowych, z...
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublikacjaThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Are quantum correlations symmetric?
PublikacjaWe provide operational definition of symmetry of entanglement: An entangled state contains symmetric entanglement if its subsystems can be exchanged (swapped) by means of local operations and classical communication. We show that in general states have asymmetric entanglement. This allows to construct nonsymmetric measure of entanglement, and a parameter that reports asymmetry of entanglement contents of quantum state. We propose...
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Analytical chemistry with biosolvents
PublikacjaOne of the current trends in green analytical chemistry is the introduction of green solvents, some of which are biobased. At the same time, the development of the biorefinery concept has allowed more biochemicals to be obtained with increased efficiency and from a wider range of feedstocks. The first examples of the use of biosolvents in analytical applications included extractions performed with alcohols, esters, and terpenes....
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Green Chemistry Metrics with Special Reference to Green Analytical Chemistry
PublikacjaThe concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor,...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublikacjaMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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FOOD CHEMISTRY
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Zero-knowledge convincing protocol on quantum bit is impossible
PublikacjaIt is one of fundamental features of quantum formalism that o n one hand it provides a new infor- mation processing resources and on the other hand puts funda mental constraints on the processing of quantum information implying “no-go” theorems for cloni ng [1–3], bit commitment [4, 5] and deleting [6] in quantum theory. Here we ask about possibilit y of “zero knowledge” scenario which, for its simplicity, can be considered as...
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Green and equitable analytical chemistry
PublikacjaGreen analytical chemistry introduces the ideas of reduction ofanalytical activities impact on the environment. However, to bemore sustainable, analytical chemistry should include socialaspects in greater manner. In this light‘equitable’analyticalprocedures, which are easily available in terms of price andapplicability by everyday user, are developed. These positivetrends are observed as many procedures, based on commonlyused for...
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Materials science. Quantum particle approach. 2022.
Kursy Onlinequantum methods for materials and molecular modeling.
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Material Science Quantum Particle Approach 2021
Kursy Onlinequantum methods for materials and molecular modeling.
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublikacjaSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublikacjaOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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Materials science. Quantum particle approach. 2023.
Kursy OnlineQuantum ideas applied for particle systems and for chemical reactions.
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Quantum entanglement
PublikacjaAll our former experience with application of quantum theory seems to say that what is predicted by quantum formalism must occur in the laboratory. But the essence of quantum formalism-entanglement, recognized by Einstein, Podolsky, Rosen, and Schrödinger-waited over 70 years to enter laboratories as a new resource as real as energy. This holistic property of compound quantum systems, which involves nonclassical correlations between...
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Green analytical chemistry: Social dimension and teaching
PublikacjaGreen Analytical Chemistry (GAC) is the idea which every analytical chemist should be familiar of. Due to continuous improvement in the subject both from the aspects of theory and experimentation, the dynamic way analytical chemistry studies are evolving in the frame of chemistry degrees should not be surprising. Recently, many efforts have been made in order to include Green Chemistry principles to Education, also in the field...
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Blurred quantum Darwinism across quantum reference frames
PublikacjaQuantum Darwinism describes objectivity of quantum systems via their correlations with their environment--information that hypothetical observers can recover by measuring the environments. However, observations are done with respect to a frame of reference. Here, we take the formalism of [Giacomini, Castro-Ruiz, & Brukner. Nat Commun 10, 494 (2019)], and consider the repercussions on objectivity when changing quantum reference...
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Metrics for green analytical chemistry
PublikacjaGreen analytical chemistry, although not being a new concept, does not have a greenness metrics system. Green chemistry metrics are not suitable for analytical procedure assessment because they often refer to the mass of the product. Some efforts have been made to develop suitable metrics for analytical chemistry. Some are simple to use but do not cover all aspects of analytical methods’ environmental impact. Others are more comprehensive...
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Quantum randomness protected against detection loophole attacks
PublikacjaDevice and semi-device-independent private quantum randomness generators are crucial for applications requiring private randomness. However, they are vulnerable to detection inefficiency attacks and this limits severely their usage for practical purposes. Here, we present a method for protecting semi-device-independent private quantum randomness generators in prepare-and-measure scenarios against detection inefficiency attacks....
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Anomalous decay of quantum correlations of quantum-dot qubits
PublikacjaWe study the evolution of quantum correlations, quantified by the geometric discord, of two excitonic quantum-dot qubits under the influence of the phonon environment. We show that the decay of these correlations differs substantially from the decay of entanglement. Instead of displaying sudden-death-type behavior, the geometric discord shows a tendency to undergo transitions between different types of decay, is sensitive to nonlocal...
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Sylwester Kaczmarek dr hab. inż.
OsobySylwester Kaczmarek ukończył studia w 1972 roku jako mgr inż. Elektroniki, a doktorat i habilitację uzyskał z technik komutacyjnych i inżynierii ruchu telekomunikacyjnego w 1981 i 1994 roku na Politechnice Gdańskiej. Jego zainteresowania badawcze ukierunkowane są na: sieci IP QoS, sieci GMPLS, sieci SDN, komutację, ruting QoS, inżynierię ruchu telekomunikacyjnego, usługi multimedialne i jakość usług. Aktualnie jego badania skupiają...
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History and Milestones of Green Analytical Chemistry
PublikacjaDue to the increased environmental consciousness, Green Analytical Chemistry (GAC) is an important concept steadily gaining popularity, as its implementation facilitates the decrease the detrimental effect analytical chemistry methodologies may have on the environment. In this chapter, a brief overview of the history of Green Analytical Chemistry (GAC) and its milestones was given. Emphasis has been put on the beginnings of green...
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Quantum Coherence as a Resource
PublikacjaThe coherent superposition of states, in combination with the quantization of observables, represents one of the most fundamental features that mark the departure of quantum mechanics from the classical realm. Quantum coherence in many-body systems embodies the essence of entanglement and is an essential ingredient for a plethora of physical phenomena in quantum optics, quantum information, solid state physics, and nanoscale thermodynamics....
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Chemistry and Nanochemistry 2023
Kursy OnlineWe start from General Chemistry, including: calculus in chemistry, bonds, balancing the chemical reactions, redox reactions, electrochemistry, pH, acids, bases, salts, oxides, organic molecules, and many informations about synthesis, analysis and applications in nanochemistry.
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ANALYTICAL CHEMISTRY
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublikacjaThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Green analytical chemistry as an integral part of sustainable education development
PublikacjaGreen chemistry is an important way of thinking in the field of chemistry and aims to conduct processes in accordance with the principles of sustainable development. It is the application of a wide range of principles that minimize the impact of both chemical processes and products on the environment. And what about analytical chemistry? Without a doubt, analytical chemistry plays an important role in the sustainable development...
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Quantum entanglement in time
PublikacjaIn this paper we present a concept of quantum entanglement in time in a context of entangled consistent histories. These considerations are supported by presentation of necessary tools closely related to those acting on a space of spatial multipartite quantum states. We show that in similarity to monogamy of quantum entanglement in space, quantum entanglement in time is also endowed with this property for a particular history....
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Purely quantum superadditivity of classical capacities of quantum multiple access channels
PublikacjaWe are studying classical capacities of quantum memoryless multiaccess channels in geometric terms and we are revealing a break of additivity of the Holevo-like capacity. This effect is a purely quantum mechanical one, since, as we point out, the capacity regions of all classical memoryless multiaccess channels are additive. It is the first such effect revealed in the field of classical information transmission via quantum channels.
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Quantum origins of objectivity
PublikacjaIn spite of all of its successes, quantum mechanics leaves us with a central problem: How does nature create a bridge from fragile quanta to the objective world of everyday experience? Here we find that a basic structure within quantum mechanics that leads to the perceived objectivity is a so-called spectrum broadcast structure. We uncover this based on minimal assumptions, without referring to any dynamical details or a concrete...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: III. Selection of X@C60 Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Trapped Neutral Atom Quantum Computing Devices
PublikacjaThe selection of guest atoms X of X@C60 MBBs for TBN of trapped neutral atom quantum computing devices is reported. Assuming the all-optical quantum computing as a final target stage, the two criteria are most important: the charge q accumulated on the C60 host must be as low as possible, and the atom X must have one or more available excited states within the band falling into the low energy window of neutral C60 molecule electronic...
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INORGANIC CHEMISTRY
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Ewa Wagner-Wysiecka dr hab. inż.
OsobyEwa Wagner-Wysiecka absolwentka Wydziału Chemicznego PG (Kierunek Technologia Chemiczna, kierunek dyplomowania: Technologia Nieorganiczna, specjalność: Analityka Techniczna i Przemysłowa). Pracę magisterską pt. ”Identyfikacja zanieczyszczeń występujących w farmakopealnej sulfachinoksalinie” zrealizowała pod kierunkiem prof. dr hab. inż. Jana F. Biernata. Po ukończeniu studiów magisterskich (1997 r.) rozpoczęła studia doktoranckie....
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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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Green analytical chemistry : theory and practice
PublikacjaThis tutorial review summarises the current state of green analytical chemistry with special emphasis on environmentally friendly sample preparation techniques. Green analytical chemistry is a part of the sustainable development concept; its history and origins are described. Miniaturisation of analytical devices and shortening the time elapsing between performing analysis and obtaining reliable analytical results are important...
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Inorganic Chemistry Lecture
Kursy OnlineAim of the course is to give a general knowledge of the chemistry of the elements and the inorganic compounds, puting the attention on the relationships between structure, properties and reactivity.
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Quantum security and theory of decoherence
PublikacjaWe sketch a relation between two crucial, yet independent, fields in quantum information research, viz. quantum decoherence and quantum cryptography. We investigate here how the standard cryptographic assumption of shielded laboratory, stating that data generated by a secure quantum device remain private unless explicitly published, is disturbed by the einselection mechanism of quantum Darwinism explaining the measurement process...
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Direct chromatographic methods in the context of green analytical chemistry
PublikacjaWe review analytical protocols based on gas and liquid chromatography (GC and LC), but involving no sample preparation.Green analytical chemistry seeks to minimize negative impacts of analytical chemistry. Direct analytical methods ideally fulfillthis requirement, as they preclude sample preparation - the most polluting step of the analytical procedure.We describe examples of GC methodologies for environmental and food analysis...
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Laboratory in organic chemistry
Kursy OnlineSupport for the laboratory in organic chemistry.
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Hybrid no-signaling-quantum correlations
PublikacjaFundamental investigations in non-locality have shown that while the no-signaling principle alone is not sufficient to single out the set of quantum non-local correlations, local quantum mechanics and no-signaling together exactly reproduce the set of quantum correlations in the two-party Bell scenario. Here, we introduce and study an intermediate hybrid no-signaling quantum set of non-local correlations that we term HNSQ in the...
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The role of analytical chemistry in the study of the Anthropocene
PublikacjaThe term “Anthropocene” refers to not yet formalized epoch of geologic time during which geologic processes have been dominated by the human impact. This impact takes on many forms. Biological, physical and chemical changes to the Earth System caused by anthropogenic activity are recorded in natural archives either as new fossil assemblages (neobiota), anthropogenic deposits or a wide variety of pollutants emitted to the environment....