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Wyniki wyszukiwania dla: atom-molecule interaction
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Multimedia polysensory integration training system dedicated to children with educational difficulties
PublikacjaThis paper aims at presenting a multimedia system providing polysensory train- ing for pupils with educational difficulties. The particularly interesting aspect of the system lies in the sonic interaction with image projection in which sounds generated lead to stim- ulation of a particular part of the human brain. The system architecture, video processing methods, therapeutic exercises and guidelines for children’s interaction...
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Azo and azoxythiacrown ethers: synthesis and properties
PublikacjaA series of 16- and 18-membered azo- and azoxythiacrown ethers have been synthesized by reductive macrocyclization of the respective bis(nitrophenoxy)oxaalkanes. The aromatic residues located in the polyether region of the molecule were introduced to macrocyclic skeletons and their affinities toward different groups of metal cations in ion-selective electrodes were described. X-ray structures for one dinitropodand and one azoxybenzothiacrown...
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Modification of thermal and rheological characteristics of bitumen by waste PET/GTR blends
PublikacjaWaste poly(ethylene terephthalate) (wPET)/ground tire rubber (GTR) blends with variable compositions were applied as low-cost modifiers into bitumen and their performance has been evaluated via morphological, thermal and rheological analyses. Depending on the weight ratio of wPET/GTR, dispersion of single/composite domains of waste polymers in the bitumen has promoted the interaction between bitumen and blend components. Fourier...
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Quantitative fluorescent determination of DNA – Ochratoxin a interactions supported by nitrogen-vacancy rich nanodiamonds
PublikacjaOchratoxin A (OTA) is a hazardous contaminant of a large variety of plant and animal originated food. Herein, we report an interaction of OTA with calf thymus DNA (ct DNA) on the nanodiamond surface. We employed multispectroscopic techniques to elucidate the binding mechanism of OTA with ct DNA. The fluorescence and UV–Vis spectroscopy results show that OTA binds to ds ct DNA and forms complexes. We obtained the binding constants...
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Numerical investigation of multiphase blood flow coupled with lumped parameter model of outflow
PublikacjaPurpose The purpose of this paper is the application of the computational fluid dynamics model simulating the blood flow within the aorta of an eight-year-old patient with Coarctation of Aorta. Design/methodology/approach The numerical model, based on commercial code ANSYS Fluent, was built using the multifluid Euler–Euler approach with the interaction between the phases described by the kinetic theory of granular flow (KTGF). Findings A...
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Electron Scattering on X(CH3)4 Molecules: Applicability of Simple Additivity Rule and Role of Methylation
PublikacjaTo investigate influence of target methylation (substitution of a hydrogen atom by methyl group) on electron-collision processes we compare absolute total cross sections for XH4 and X(CH3)4 molecules, where X is Si and Ge, respectively. We also compare experimental TCSs energy dependencies with estimated data obtained using simple formula and TCSs for methyl group and those for SiH4 and GeH4. Electron-scattering TCSs for mentioned...
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Inhibition of impurities formation in the synthesis of N-alkyltheobromines stimulated by microwave irradiation. Cationic and anionic response of membrane electrodes
PublikacjaN-Alkyltheobromine (1-9) derivatives were obtained by reacting theobromine with appropriate alkyl halide under microwave irradiation at 100-150 W and by conventional synthesis. Formation of by-products of oxygen atom alkylation and 1-N-alkyltheobromine ring opening were considered. The presented compounds 1-5 have been studied as ion carriers in ion-selective membrane electrodes. Selectivity of these membranes was studied towards...
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Bis(diethylamido-[kappa]N)(diethylamine-[kappa]N)bis(2,6-diisopropylphenylamido-[kappa]N)zirconium(IV)
PublikacjaIn the title compound, [Zr(C12H18N)2(C4H10N)2(C4H11N)] or [Zr(HNC6H3iPr2)2(NEt2)2(HNEt2)], which was obtained by the reaction of Zr(NEt)4 with iPr2C6H3NH2, the Zr IV atom is in a trigonal–bipiramidal geometry in which the N atoms from two iPr2C6H3NH and one NEt2 ligand occupy the equatorial positions, and the N atoms of an NEt2 and an Et2NH ligand occupy the apical positions. An intramolecular N—HN contact occurs. There are two...
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Alternative method for the synthesis of imidazo[5,1-f][1,2,4]triazin-4(3H)-one—a substrate for the preparation of phosphodiesterase (5) inhibitors
PublikacjaImidazo[5,1-f][1,2,4]triazin-4(3H)-ones, as isosteres of purine, are of interest for pharmaceutical research as potential substrates for the synthesis of cGMP-PDE5 inhibitors. We present a novel, alternative method for the synthesis of imidazotriazinones, that differs from the previously reported ones with respect to the method of construction of the triazinone ring in the molecule. The key step in our approach is condensation...
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TIME-OF-FLIGHT DIFFERENTIAL ELECTRON SCATTERING FROM MOLECULAR TARGETS: BENCHMARK CROSS SECTIONS
PublikacjaWe report time-of-flight differential cross section (DCS) measurements for the electron impact excitation transition in H2. In this work, agreement between available theory and experiment is excellent overall, and marks a transition in electron molecule scattering where differential scattering of excitation is found to be in such precise agreement. We also prove that the newly built apparatus can be used for accurate measurement...
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A Cu/Zn heterometallic complex with solvent-binding cavity, catalytic activity for the oxidation of 1-phenylethanol and unusual magnetic properties
PublikacjaMononuclear and polymeric complexes of zinc(II) and copper(II) have been synthesized using two isomers of the hemi-salen ligand with a different mutual orientation of donor atoms. The heterometallic Cu/Zn metallocycle features a catalytic niche filled with the molecule of water and molecules of methanol. This unusual compound exhibits both pronounced catalytic activity in the reaction of oxidation of a secondary alcohol to ketone...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublikacjaIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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Subsoil degradation effect in reliability analysis of the jack-up platform structure
PublikacjaStructural reliability analysis is considered, by FORM and SORM applied to a certain idealized soil-platform structure interaction problem due to cyclic water wave and wind loads. Wave and wind loads are random variables, whereas dead load is deterministic. Load parameters are typical for storm conditions in the Baltic Sea. The soil-structure interaction is idealized as a set of linear translational and rotational springs. Due...
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Joint workshop on Multimodal Interaction and Related Machine Learning Algorithms (now ICMI-MLMI)
Konferencje -
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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pH-Responsive Drug Delivery Nanoplatforms as Smart Carriers of Unsymmetrical Bisacridines for Targeted Cancer Therapy
PublikacjaSelective therapy and controlled drug release at an intracellular level remain key challenges for effective cancer treatment. Here, we employed folic acid (FA) as a self-navigating molecule in nanoconjugates containing quantum dots (QDs) and β-cyclodextrin (β-CD) for the delivery of antitumor unsymmetrical bisacridine compound (C-2028) to lung and prostate cancers as well as normal cells. The bisacridine derivative can form the...
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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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Fabrication of exfoliated graphite reinforced silicone rubber composites - Mechanical, tribological and dielectric properties
PublikacjaThe effect of exfoliated graphite (EG) on the mechanical, tribological and dielectric properties of the silicone rubber (QM) composites has been systematically investigated and analysed. Morphological analysis of the composites helps to understand the interfacial interaction between the filler and the rubber matrix as well as wear mechanism respectively. An enhancement in the mechanical, tribological and dielectric properties was...
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Fabrication of exfoliated graphite reinforced silicone rubber composites - Mechanical, tribological and dielectric properties
PublikacjaThe effect of exfoliated graphite (EG) on the mechanical, tribological and dielectric properties of the silicone rubber (QM) composites has been systematically investigated and analysed. Morphological analysis of the composites helps to understand the interfacial interaction between the filler and the rubber matrix as well as wear mechanism respectively. An enhancement in the mechanical, tribological and dielectric properties was...
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Tlenek grafenu i redukowany tlenek grafenu
PublikacjaGrafen to alotropowa odmiana węgla o grubości jednego atomu. Charakteryzuje się niezwykłą wytrzymałością mechaniczną. W porównaniu z diamentem moduł Younga grafenu (określający sprężystość materiału) jest około 1000 razy większy. Każdy atom węgla w grafenie posiada cztery elektrony walencyjne– trzy z nich biorą udział w tworzeniu wiązań kowalencyjnych z sąsiednimi atomami, ostatni zaś tworzy chmurę zdelokalizowanych elektronów...
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Cross section calculations for electron scattering from platinum chemotherapeutic compounds
PublikacjaCross section for electron impact ionization of carboplatin, C6H12N2O4Pt, and oxaliplatin, C8H14N2O4Pt, have been calculated within binary-encounter-Bethe model for energies from the ionization threshold up to 5000 eV. Cross section for elastic electron scattering from carboplatin and oxaliplatin molecules have also been derived using independent atom method (IAM) and additivity rule for collision energies ranging from 50 eV to...
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Elektryczne i magnetyczne statyczne podatności multipolowe jednoelektronowego atomu Diraca w stanie podstawowym
PublikacjaW rozprawie rozważono relatywistyczny atom jednoelektronowy w stanie podstawowym umieszczony w statycznym multipolowym polu elektrycznym i magnetycznym. Wykorzystano rachunek zaburzeń, wraz z rozwinięciem sturmowskim uogólnionej funkcji Greena-Diraca-Coulomba [R. Szmytkowski, JPhys. B 30 (1997) 825; errata 30 (1997) 2747], co umożliwiło wyznaczenie analitycznych wyrażeń dla podatności multipolowych pól dalekich i pól bliskich....
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Quasirelativistic potential energy curves of NaRb dimer
Dane BadawczeThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublikacjaWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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Correlation between charge density waves and antiferromagnetism in Nd1−xGdxNiC2 solid solutions
PublikacjaWe report a study on the evolution of a charge density wave and antiferromagnetism in the series of the polycrystalline solid solution Nd1−xGdxNiC2 (0 _ x _ 1) by means of magnetic and transport properties measurements. The experimental results reveal the violation of the de Gennes law and a strong correlation between the Peierls, Néel, and Curie-Weiss temperatures, which strongly suggests a cooperative interaction between the...
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Gaze tracking in multi-display environment
PublikacjaThis paper presents the basic ideas of eye and gaze tracking in multiple-display environment. The algorithm for display detection and identification is described as well as the rules for gaze interaction in multi display environment. The core of the method is to use special LED markers and eye and scene tracking glasses. Scene tracking camera registers markers position which is then represented as a cloud of points. Analyzing the...
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Analysis of Reconstituted Tripartite Complex Supports Avidity-based Recruitment of Hsp70 by Substrate Bound J-domain Protein
PublikacjaHsp70 are ubiquitous, versatile molecular chaperones that cyclically interact with substrate protein(s). The initial step requires synergistic interaction of a substrate and a J-domain protein (JDP) cochaperone, via its J-domain, with Hsp70 to stimulate hydrolysis of its bound ATP. This hydrolysis drives conformational changes in Hsp70 that stabilize substrate binding. However, because of the transient nature of substrate and JDP...
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Longitudinal drug synergy assessment using convolutional neural network image-decoding of glioblastoma single-spheroid cultures
PublikacjaAbstract Background In recent years, drug combinations have become increasingly popular to improve therapeutic outcomes in various diseases, including difficult to cure cancers such as the brain cancer glioblastoma. Assessing the interaction between drugs over time is critical for predicting drug combination effectiveness and minimizing the risk of therapy resistance. However, as viability readouts of drug combination experiments...
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Preparation and characterisation of visible light responsive iodine doped TiO2 electrodes
PublikacjaPraca przedstawia charakterystykę domieszkowanego jodem ditlenku tytanu (I-TiO2) otrzymanego na drodze hydrotermicznej syntezy, gdzie prekursor stanowiły komplesy tytanu (IV) z ligandami zawierającymi atom jodu. Struktura nowego materiału została opisana za pomocą technik XPS, XRD, UV-vis i FT-IR-ATR. Badania te potwierdziły, że otrzymany proszek I-TiO2 ma zmniejszoną przerwę energetyczną. Praca prezentuje również badania elektrochemiczne...
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(Di-tert-butylmethylphosphane)(η2-di-tert-butylphosphanylphosphinidene)(triphenylphosphane)platinum(0)
PublikacjaStruktura krystaliczna tytułowego związku, [(Ph3P)(tBu2PMe)Pt(η2-tBu2PP)], zawiera cztery cząsteczki w części niezależnej nieznacznie różniące się konformacjami. Odległości P-P w ligandzie tBu2PP są zbliżone dla wszystkich czterech cząsteczek [2.0661(13)-2.0678(13)A˚]. Odległości te, wskazują na wielokrotny charakter wiązania P-P w ligandzie tBu2PP. Atom platyny w kompleksie wykazuje koordynację płaską kwadratową. Prezentowana...
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Comparison of different extraction techniques of polychlorinated biphenyls from sediments samples.
PublikacjaIn this work, problems that may occur during determination of trace levels of polychlorinated biphenyls in sediment samples are described. Main error sources are connected with extraction of analytes prior to final determination. During model studies, polychlorinated biphenyls have been extracted from sedimentreference material (METRANAL 2) with the use of different solvents (dichloromethane, hexsane, and toluene); the process...
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Elastic waves in the railroad track substructures and its surroundings analyzed with non-classical operational methods
PublikacjaWe analyze the propagation of the waves generated by the rolling stock and the interaction of those waves on the medium and its surroundings. We use non-classical operational methods for monitoring construction of the railway infrastructure and for noise damping.
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The influence of image masks definition onsegmentation results of histopathological imagesusing convolutional neural network
PublikacjaAbstract—In the era of collecting large amounts of tissue materials, assisting the work of histopathologists with various electronic and information IT tools is an undeniable fact. The traditional interaction between a human pathologist and the glass slide is changing to interaction between an AI pathologist with a whole slide images. One of the important tasks is the segmentation of objects (e.g. cells) in such images. In this...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
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Valence and ionic lowest-lying electronic states of small esters studied by high resolution vacuum ultraviolet photoabsorption, photoelectron spectroscopy and ab initio calculations
PublikacjaEsters are an important class of oxygenated volatile organic compounds used in food flavorings, perfumes and other cosmetic products. They are present in fruits and pheromones and are emitted to the atmosphere naturally. Esters are also formed in the atmosphere as a product of the oxidation of ethers. Some of them form poly-molecule chains and are used in plastics. Phosphoesters form DNA backbone, while nitroesters are known for...
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Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between...
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Chalcogen bonding interactions in a series of aromatic selenocyanates
PublikacjaSelenium atoms in aromatic selenocyanates are characterized by the occurrence of two σ-holes, a stronger one in the prolongation of the NC–Se bond and a weaker one in the prolongation of the Ar–Se bond. The crystal structures of several bis(selenocyanato) derivatives, prepared by a method originally developed for ortho bis-substituted derivatives, illustrate very well this difference, with a short NC–Se⋯NC ChB interaction organizing...
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Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
PublikacjaCathepsin C is a cysteine protease required for activation of various pro-inflammatory serine proteases and, essentially, is of interest as a therapeutic target. Cathepsin C coordinate system was employed as a model to study the interaction of some already available inhibitors of Cathepsin C. Compounds containing Gly-Phe fragment with functional groups at its ends were designed by knowledge based approach. Using AutoDock and...
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Characterization of CaTi0.9Fe0.1O3/La0.98Mg0.02NbO4 composite
PublikacjaA composite of CaTi0.9Fe0.1O3 and electrolyte material, i.e. magnesium doped La0.98Mg0.02NbO4 was prepared and studied. The phase content and the sample microstructure was examined by an X-ray diffraction method and scanning electron microscopy. EDS measurements were done both for composite samples and the diffusion couple. The electrical properties were studied by four terminal DC method. The Ahigh-temperature interaction between...
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Di-{bis(tri-tert-butoxysilanethiolato-S)(dimethylformamide-O)cadmium(II)}-μ-trans-1,2-di-4-pyridylethene-κ2N:N'
PublikacjaW przypadku tytułowego związku di-{bis(tri-tert-butoksysilanotiolano-S)(dimetylformamid-O)kadm(II)}-μ-trans-1,2-di-4-pirydyloeten [Cd(C12H27O3SSi)4(C3H7NO)2(C12H10N2)], centralny atom kadmu jest skoordynowany z czterema atomami donorowymi, tworząc rdzeń typu CdNOS2. Jest to pierwszy kompleks Cd(II) o tego typu centrum i ze względu na obecność dwóch reszt tiolanowych, N- i O-donora może on służyć za model centrum katalitycznego...
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Directed pulse dynamics
PublikacjaIntroducing a projection method into a one-dimensional model of a pulse propagation in isotropic media, we derive and investigate a system of equation describing dynamics ultrashort pulses of opposite directions ofpropagation and ones with interaction of directed pulses with different polarization.
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Evaluation of citric acid corrosion inhibition efficiency and passivation kinetics for aluminium alloys in alkaline media by means of dynamic impedance monitoring
PublikacjaA novel approach is proposed for constructing the adsorption isotherm in corrosion studies, based on a well-known interaction between citric acid and aluminium in alkaline electrolytes. Our approach utilizes the instantaneous impedance measurements via Dynamic Electrochemical Impedance Spectroscopy in galvanostatic mode (g-DEIS). Unlike other common tools, g-DEIS delivers exact information about the concentration required for full...
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Jacek Rumiński prof. dr hab. inż.
OsobyWykształcenie i kariera zawodowa 2022 2016 2002 1995 1991-1995 Tytuł profesora Habilitacja Doktor nauk technicznych Magister inżynier Prezydent RP, dziedzina nauk inżynieryjno-technicznych, dyscyplina: inzyniera biomedyczna Politechnika Gdańska, Biocybernetyka i inżyniera biomedyczna, tematyka: „Metody wyodrębniania sygnałów i parametrów z różnomodalnych sekwencji obrazów dla potrzeb diagnostyki i wspomagania...
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Editor's note and 2018 reviewers
PublikacjaPrzedmiotem pracy jest odniesienie do prac opublikowanych w 2018 roku, jak również do serii artykułów w ramach specjalnego wydania: Special Issue on Augmented and Participatory Sound and Music Interaction Using Semantic Audio.
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Ultrashort Opposite Directed Pulses Dynamics with Kerr Effect and Polarization Account
PublikacjaWe present the application of projection operator methods to solving the problem of the propagation and interaction of short optical pulses of different polarizations and directions in a nonlinear dispersive medium. We restrict ourselves by the caseof one-dimensional theory, taking into account material dispersion and Kerr nonlinearity. The construction of operators is delivered in two variants: for the Cauchy problem and for the...
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Comparative molecular modelling of biologically active sterols
PublikacjaMembrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction...
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Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
PublikacjaAb initio quantum calculations for low-energy positron scattering from gas-phase isolated molecular nucleobases which are part of the DNA structure are presented and discussed over the range of 1 eV to 25 eV. The calculations report the integral cross sections (ICSs) and the momentum-transfer cross sections (MTCSs) for Adenine, Guanine, Thymine and Cytosine. The calculations show very clearly the important role of the dominant...
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Ultrasonic spectroscopy of silicon single crystal
PublikacjaSpecimens of Si single crystals with different crystal orientation [100] and [110] were studied by the electro-ultrasonic spectroscopy (EUS) and Resonant Ultrasonic Spectroscopy (RUS). A silicon single crystal is an anisotropic crystal, so its properties are different in different directions in the material relative to the crystal orientation. EUS is based on interaction of two signals: electric AC signal and ultrasonic signal,...
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Graphene oxide aerogels for adsorptive separation of aromatic hydrocarbons and cycloalkanes
PublikacjaEfficient separation of benzene and cyclohexane has critical importance for production of commodity chemicals, and is one of the most challenging separations in the industry. Physisorption by recyclable, porous solids has a significant potential in substituting energy-intensive azeotropic or extractive distillation methods. Reduced graphene oxide aerogels (rGOAs) are emerging materials holding great promise for connecting unique...