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Wyniki wyszukiwania dla: QUANTUM MATTER CHEMISTRY
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Quantum Matter
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Functionalization of graphene: does the organic chemistry matter?
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Dressing method in matter + radiation quantum models
PublikacjaRozważane są modele typu Dicka i Jaynes-Cummings'a, i obliczono widmo zaburzonego modelu Dicka. Wyprowadzono równania łańcuchowe ubierania.
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Advances in Quantum Chemistry
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Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublikacjaThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublikacjaThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublikacjaEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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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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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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The Ellenbogen’s “Matter as Software” Concept for Quantum Computer Implementation: IV. The X@C60 Molecular Building Blocks (MBBs) and Computing System Lifetime Estimation
PublikacjaThe problem of approximate lifetimes of individual X@C60 MBBs and tip-based nanofabricated quantum computing device systems is discussed under the conservative assumption of single-point failure. A single chemical transformation of the C60 cage into high-energy opened o-C60 isomer which forms the communication canal for the low energy transfer of an X atom from X@C60 MBB to the outside environment was studied. According to the...
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Inter Applied Chemistry Programme 2 Petrov Quantum chemistry
Kursy OnlineInter Applied Chemistry Programme 2
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Variational principles for bound states of Schrödinger and Dirac equations allowing the use of discontinuous trial functions
PublikacjaWe present systematic constructions of variational principles for energies of bound states of the Schroedinger and Dirac equations. The principles allow the use of discontinuous trial functions. The method employed is based on a generalized Lagrange procedure. Relationships between our variational principles and those available in the literature are established.
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Dipole-bound anions supported by charge-transfer interaction: Anionic states of HnF3?nN ? BH3 and H3N ? BHnF3?n (n = 0, 1, 2, 3)
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Toward the preparation of the HAuF6 , HAu2 F11 , and HAu3 F16 superacids: Theoretical study
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Low-energy (0.1 eV) electron attachment S?S bond cleavage assisted by Coulomb stabilization
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Coupled cluster and DFT calculations of 14N nuclear quadrupole coupling constants
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Can cooperativity in hydrophobic association be reproduced correctly by implicit solvation models?
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublikacjaW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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Electric and magnetic dipole shielding constans for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaStosując rozwinięcie sturmowskie funkcji Greena-Diraca-Coulomba, znaleziono wyrażenie analityczne dla stałych ekranowania elektrycznego i magnetycznego relatywistycznego atomu wodoropodobnego w stanie podstawowym.
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublikacjaThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Leszek Ziemczonek dr
OsobyUniversity education 1973-1978 – Nicolaus Copernicus University in Toruń, University of Gdańsk in Gdańsk, Mathematical Physics, M. Sc. 1979 – Diploma of Postgraduate Studies, Pedagogics 1989 – Institute of Physics, Polish Academy of Sciences in Warsaw, Theoretical Physics, Ph. D. 2010-2012 – Diploma of Postgraduate Studies, Mathematics Training: · 09.1983 – Trieste (Italy) – International Centre for Theoretical Physics...
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Jan Franz dr hab.
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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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Piotr Skurski prof. dr hab.
OsobyPiotr Stanisław Skurski (ur. 25 sierpnia 1969 w Gdańsku) – polski chemik specjalizujący się w chemii kwantowej i fizycznej, profesor nauk chemicznych, profesor zwyczajny Wydziału Chemii Uniwersytetu Gdańskiego, kierownik Katedry Chemii Teoretycznej i Pracowni Chemii Kwantowej na tym wydziale, a także Professor of Chemistry w Henry Eyring Center for Theoretical Chemistry na Uniwersytecie Utah w Stanach Zjednoczonych. W latach 2011-2016 członek...
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Marek Czachor prof. dr hab.
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QUEUE II Winter School
Kursy OnlineQUEUE = 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,...
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QUEUE I Summer School
Kursy OnlineQUEUE = 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,...
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QUEUE III Summer School
Kursy OnlineQUEUE = 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,...
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Marek Biziuk prof. dr hab. inż.
OsobyUr. 25.06.1947 w Sokółce, Województwo Podlaskie. W latach 1964-1969 studiował na Wydziale Chemicznym PG. Stopień doktora nauk technicznych uzyskał w 1977 r., a stopień doktora habilitowanego nauk chemicznych w zakresie chemia uzyskał na Wydziale Chemicznym PG 24.05.1995 r. Tytuł naukowy profesora nauk chemicznych uzyskał na Wydz. Chemicznym PG 6.04.2001 r. Członek Komitetu Chemii Analitycznej PAN od 2008, członek Zespołu ds....
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Impact of a newly-formed periglacial environment and other factors on fresh water chemistry at the western shore of Admiralty Bay in the summer of 2016 (King George Island, Maritime Antarctica)
PublikacjaThis study provides a comprehensive analysis of the inorganic chemistry of flowing water at the western shore of Admiralty Bay. In the water samples, ions, and major and trace metals (and B)were detected and quantified. Additionally, the parameters of pH, specific electrolytic conductivity (SEC25) and total organic carbon (TOC) were determined. Moreover, multivariate data set was created and Principal Component Analysis (PCA) was...
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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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Objectivity in the non-Markovian spin-boson model
PublikacjaObjectivity 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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Synergy between AgInS2 quantum dots and ZnO nanopyramids for photocatalytic hydrogen evolution and phenol degradation
PublikacjaDespite the unique properties of single semiconductor nanomaterials and quantum dots, poor photocatalytic activity has characterized them and the fabrication of nanocomposites has become necessary to enhance their photocatalytic performance. Thus, AgInS2 quantum dots (AIS QDs, 4.0±1.6 nm), have been successfully prepared and loaded onto ZnO nanopyramids (ZnO NPy). The effect of the nominal amount of AIS QDs decorating ZnO NPy on...
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The chemistry of river–lake systems in the context of permafrost occurrence (Mongolia, Valley of the Lakes) Part II. Spatial trends and possible sources of organic composition
PublikacjaThe chemistry of river–lake systems located in Central Mongolia near the southern border of permafrost occurrence has not been well studied. The main aim of this paper is to summarize patterns in water chemistry in supply springs, rivers and lakes in relation to permafrost occurrence, as well as other natural and anthropogenic impacts. The analyses involved water samples taken from two river–lake systems: the Baydrag River–Böön...
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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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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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QUEUE I
WydarzeniaFaculty 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.
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Fluorescence of nanodiamond cocktails: pH-induced effects through interactions with comestible liquids
PublikacjaFluorescent nanodiamonds with nitrogen-vacancy centers have become important nanoscale probes for sensing and imaging. The surface chemistry of the nanodiamonds influences their emission, interactions, and quantum properties. In this work, we propose to utilize fluorescent nanodiamonds as photostable markers for investigation of comestible liquids. We prepared nanodiamond/comestibles suspensions/cocktails with a wide range of pH...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublikacjaCareful 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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Natural Deep Eutectic Solvents as Agents for Improving Solubility, Stability and Delivery of Curcumin
PublikacjaPurpose Study on curcumin dissolved in natural deep eutectic solvents (NADES) was aimed at exploiting their beneficial properties as drug carriers. Methods The concentration of dissolved curcumin in NADES was measured. Simulated gastrointestinal fluids were used to determine the concentration of curcumin and quantum chemistry computations were performed for clarifying the origin of curcumin solubility enhancement in NADES. Results NADES...
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Study of Cloud Water Samples Collected over Northern Poland
PublikacjaThe paper gives the results of the first studies on the chemistry of cloud water collected during 3 mo (Aug.–Oct. 2010) in the free atmosphere over the area to the south of the Tri-City (Gdansk-Sopot-Gdynia) conurbation on the Gulf of Gdansk, Poland. Taken from cumulus, stratus, and stratocumulus clouds by means of an aircraft-mounted collector, the water samples were analyzed for the following contaminants: anions (chlorides,...
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Binary-Encounter Model for Direct Ionization of Molecules by Positron-Impact
PublikacjaWe introduce two models for the computation of direct ionization cross sections by positron impact over a wide range of collision energies. The models are based on the binary-encounter-Bethe model and take into account an extension of the Wannier theory. The cross sections computed with these models show good agreement with experimental data. The extensions improve the agreement between theory and experiment for collision energies...
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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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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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Nanostructures fabrication with use of electrical AFM litography
Dane BadawczeIn the last 10 years, one of the nanotechnological trends has been observed, consisting in the development of new variants of computer memory systems with high capacity and speed of access, using quantum dots. One of the techniques for creating nanodots and other nanostructures is based on the use of an atomic force microscope acting as a lithographic...
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Predicting the viscosity and electrical conductivity of ionic liquids on the basis of theoretically calculated ionic volumes
PublikacjaSelected physical properties of the ionic liquids might be quantitatively predicted based on the volumes of the ions these systems are composed of. It is demonstrated that the ionic volumes calculated using relatively simple theoretical quantum chemistry methods can be utilised to estimate the viscosities and electrical conductivities of various commonly used ionic liquids. The fitting formulas of the exponential form are offered...
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Inter Applied Chemistry Programme 5 Intorduction to hazard assessment of chemicals Marta Markiewicz
Kursy OnlineInter Applied Chemistry Programme 5 Intorduction to hazard assessment of chemicals Marta Markiewicz Marta Markiewicz obtained a Master’s degree in Biotechnological Engineering in 2007 from Koszalin University of Technology with the thesis focusing on recovery of native proteins from industrial waste streams using preparative ion-exchange chromatography. Subsequently she obtained a PhD in Technical Science (2012) from Gdańsk...
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Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublikacjaThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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Conditions controlling atmospheric pollutant deposition via snowpack
PublikacjaSolid precipitation represents a potentially important addition to other measures of deposition. However, an accurate estimate of snowfall amount and pollutant loading is not a trivial matter. There are obvious distinctions between regular precipitation collection and snowpack sampling that represent the cumulative chemistry of bulk deposition. The main goal is to show the most important processes and factors that may influence...
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1,3-alternate calix[4]arene-bonded silica stationary phases. Effect of calixarene skeleton substituents on the retention mechanism and column selectivity
PublikacjaFour novel 1,3-alternate calix[4]arene-bonded silica gel stationary phases possessing different aromatic and aliphatic substituents at the upper rim (CalixNph, CalixBph, CalixHex and CalixDdc) were prepared and structurally characterized. The comparison and selectivity of these phases was done by using alkylbenzenes, fatty acid p-bromophenacyl esters, aromatic positional isomers and polynuclear aromatic hydrocarbons as analytes....
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Redundant information encoding in QED during decoherence
PublikacjaBroadly understood decoherence processes in quantum electrodynamics, induced by neglecting either the radiation [L. Landau, Z. Phys. 45, 430 (1927)] or the charged matter [N. Bohr and L. Rosenfeld, K. Danske Vidensk. Selsk, Math.-Fys. Medd. XII, 8 (1933)], have been studied from the dawn of the theory. However, what happens in between, when a part of the radiation may be observed, as is the case in many real-life situations, has...
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Properties and Formation of Mineralized Veins in an Organic-Rich Shale Formation
PublikacjaAn earlier paper defined mineral and organic matter constituents in weak interfaces in shale formations (Ptaszynska, et. al., 2016). The formation studied in the earlier work and here is the Jurassic, early-Cretaceous Vaca Muerta formation in the Neuquen basin in Argentina. In this earlier work, mineralized "veins" were noted to be prevalent and complicated, sometimes being shear weak interfaces while in other cases they were not....
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublikacjaThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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GRANULAR MATTER
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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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Energy Yield Generated by a Small Building Integrated Photovoltaic Installation
PublikacjaIn the recent years photovoltaic (PV) industry has experienced a major growth, caused by the ever present annual decrease in module production prices and the expanding awareness of the general public in terms of renewable energy. There are numerous ways to implement PV modules as an additional energy source for a building, be it mounted on the rooftop, or building integrated (BIPV). An analysis of BIPV consisting of 8 modules with...
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JOURNAL OF PHYSICS-CONDENSED MATTER
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublikacjaInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Justyna Płotka-Wasylka dr hab. inż.
OsobyUrodziła się w Słupsku (24.03.1986).W 2005 roku ukończyła I Liceum Ogólnokształcące im. Jana II Sobieskiego w Wejherowie i rozpoczęła studia na Wydziale Chemicznym Politechniki Gdańskiej. Po ich ukończeniu w 2010 rozpoczęła pracę naukową na tej uczelni, uzyskując w 2014 roku stopień doktora nauk chemicznych. Tematem jej rozprawy doktorskiej, wykonywanej pod kierunkiem prof. Marka Biziuka oraz dr Caluma Morrisona (Uniwersytet w...
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Justyna Szostak dr inż.
OsobyI Gdańsk University of Technology: Chair of the Rector’s Internationalization Committee (October 2020 - Present) Erasmus + Coordinator for students and staff members, Faculty of Applied Physics and Mathematics (Mar 2017 - Present) Dean's Proxy for Internationalization, Faculty of Applied Physics and Mathematics (October 2020 - Present) Coordinator of the International Relations Office of the Faculty of Applied Physics and...
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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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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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Paweł Możejko dr hab.
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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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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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Review on mechanisms and efficiency of removal of microbiological contaminants in constructed wetlands
PublikacjaConstructed wetlands (CW) have been considered as a waste and a stormwater treatment systems for small communities or for areas with unsteady sewage flow conditions. Several investigations were undertaken for estimation suspended solids, organic matter and nutrients efficiency removal but only few focused on retention of microorganisms in constructed wetlands. In this review mechanisms of elimination of viruses, indicator bacteria...
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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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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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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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FOOD CHEMISTRY
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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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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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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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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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Materials science. Quantum particle approach. 2023.
Kursy OnlineQuantum ideas applied for particle systems and for chemical reactions.
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SOFT MATTER
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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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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublikacjaRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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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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Future Directions in Quantum Materials Synthesis
PublikacjaThe following sections are included: Introduction The Current State of the Art The Frontiers Exploring the Frontiers Conclusion
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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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Introduction to quantum mechanics 2022/2023
Kursy OnlineIntroduction to quantum mechanics, kierunek: Nanotechnologia, specjalność: Nanostructures and computer simulations in material science, II stopień, semestr 1
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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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MINERAL MATTER IN MUNICIPAL SOLID WASTE
PublikacjaMunicipal solid waste (MSW) contains mineral materials which are seldom considered as a potential resource. Currently, the waste management sector pays attention to recyclable parts, biodegradable material, waste-to-energy fraction, and residues after waste reuse and recycle. In contrast, this study focus as on the mineral matter in MSW. The aim was to analyze and discuss the sources of mineral matter in MSW, the impact which the...
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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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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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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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Matter
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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.