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Search results for: chemia%20analityczna
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Influence of substituents in vinyl groups on reactivity of parylene during polymerization process
PublicationPraca zawiera wyniki obliczeń kwantowych wielokonfiguracyjnych i DFT mechanizmów reakcji parylenu i cząsteczek z wiązaniami podwójnymi w fazie gazowej. Zbadany został i zanalizowany wpływ podstawników w strukturach alkenów na reaktywność parylenu i alkenów.
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublicationWe 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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Monitoring and efficiency assessment of biofilter air deodorization using electronic nose prototype
PublicationBiofiltration is one of the techniques used to reduce odorants in the air. It is based on the aerobic degradation of pollutants by microorganisms located in the filter bed. The research presents the possibility of using the electronic nose prototype for monitoring and efficiency assessment of air biofiltration. The study was conducted using model gas mixtures containing representatives of three groups of chemical compounds: n-hexane...
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Influence of excitons interaction with charge carriers on photovoltaic parameters in organic solar cells
PublicationWe report on theoretical analysis of excitons annihilation on charge carriers in organic solar cells. Numerical calculations based on transient one-dimensional drift-diffusion model have been carried out. An impact of three quantities (an annihilation rate constant, an exciton mobility and a recombination reduction factor) on current density and concentrations of charge carriers and excitons is investigated. Finally, we discuss...
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublicationThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
PublicationThe multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of X-A and B-C-D cationic states, while the interactions between these two sets of states...
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Synthesis of reduced graphene oxide nanosheets using nanofibers from methane and biogas thermal decomposition with various catalysts
PublicationReduced graphene oxide and graphene oxide (rGO, GO) were synthesised from carbon nanofibers, which were formed in catalytic thermal decomposition of methane (CDM) and biogas with different catalysts used in the process. The aim of the work was valorization of CDM carbon nanofiber products. The samples were characterized using Raman spectra, a scanning electron microscope and a transmission electron microscope. As a result, we observe...
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Diphosphination of CO2 and CS2 mediated by frustrated Lewis pairs - catalytic route to phosphanyl derivatives of formic and dithioformic acid
PublicationThe first example of CO2 diphosphination is described. Reactions of unsymmetrical diphosphanes with CE2 (E = O, S) catalyzed by BPh3 insert a CE2 molecule into the P-P bond with formation of the products of the general formula R2P-E-C(=E)-PR2. The obtained CO2 adducts arise from synergistic interaction of diphosphane and borane with CO2 molecule.
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New bulk liquid membrane oscillator composed of two coupled oscillators with diffusion-mediated physical coupling
PublicationA new type of bulk liquid membrane system, which represents the first example of a bulk liquid membrane oscillator characterised by the presence of two coupled oscillators, is described. When the benzyldimethyltetradecylammonium chloride surfactant undergoes an oscillatory mass transfer through a nitromethane liquid membrane, a new liquid layer (phase X) appears between the membrane and the acceptor phase. Kinetic analysis provides...
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Calcium sulphate scaling in membrane distillation process
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Separation of saline oily wastewater by membrane distillation
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Application of vacuum membrane distillation for concentration of organic solutions‡
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Effect of carbon nanotube modification on poly (butylene terephthalate)-based composites
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The long-term studies of osmotic membrane distillation
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Fouling of nanofiltration membranes used for separation of fermented glycerol solutions
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The application of polypropylene membranes for production of fresh water from brines by membrane distillation
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The application of ultrafiltration for treatment of ships generated oily wastewater
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Microfiltration of post-fermentation broth with backflushing membrane cleaning
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Membrane processes used for separation of effluents from wire productions
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Production of process water using integrated membrane processes
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Treatment of effluents from a membrane bioreactor by nanofiltration using tubular membranes
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Effect of flow-rate on ethanol separation in membrane distillation process
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Studies of membrane scaling during water desalination by membrane distillation
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Biosynthesis of methanol from methane by Methylosinus trichosporium OB3b
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Ethanol production in a bioreactor with an integrated membrane distillation module
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Wettability of polypropylene capillary membranes during the membrane distillation process
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SCRAMBLE’N’GAMBLE: a tool for fast and facile generation of random data for statistical evaluation of QSAR models
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The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor
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On Raman optical activity sign-switching between the ground and excited states leading to an unusual resonance ROA induced chirality
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Cubane Like Structure of a Silanethiol Primary Amine Assembly a Novel, Unusual Hydrogen Bond Pattern.
PublicationMetodą rentgenowskiej analizy strukturalnej wyznaczono struktury krystaliczne i cząsteczkowe trzech soli amoniowych: (t-BuO)3SiS(-)H3N(+)Bu-t, (i-PrO)3SiS(-)H3N(+)Bu-t i (t-BuO)3SiS(-)H3N(+)(CH2)2CH(CH3)2. Wszystkie trzy związki w ciele stałym tworzą tetramery w których atomy S i N wyznaczają w przybliżeniu naroża sześcianu. Trwałość tych agregatów, oprócz sił elektrostatycznego przyciągania, zapewnia sieć wiązań wodorowych N-H
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Exploring of electronic structure of nitrogen-modified TiO2 photocatalysts through photocurrent and surface photovoltage studies
PublicationPrzeprowadzono pomiary fotonapięcia powierzchniowego i fotoprądu w obecności różnych reduktorów celem otrzymania eksperymentalnego potwierdzenia położenia pasma walencyjnego w strukturze elektronowej tlenku tytanu(IV) modyfikowanego azotem. Zaobserwowano silne sprzężenie poziomów N 2p i O 2p, którego konsekwencją jest powstanie nowego pasma walencyjnego
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Internal electric fields in vacuum-evaporated films as studied by electroabsorption spectroscopy
PublicationMierzono sygnały elektroabsorpcji na I-szej harmonicznej częstości przykładanego sinusoidalnego pola elektrycznego w komórkach sandwiczowych Al/warstwa organiczna/Al. Wyznaczono elektryczne pola wewnętrzne (Fi) dla materiałów stosowanych w organicznych diodach elektroluminescencyjnych (TPD, TAPC, MTDATA, QAC, Alq3, Ir(ppy)3, PtOEP). Mechanizm powstawania pól Fi powiązano z pułapkowaniem ładunku w obszarach przyelektrodowych.
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Electroabsorption in triphenylamine-based hole-transporting materials for organic light-emitting diodes
PublicationMetodą elektroabsorpcji (EA) badano stany wzbudzenia elektronowego w próżniowo naparowanych warstwach diamin (TPD, TAPC) i dendrymeru aminowego m-MTDATA. Widma EA amin złożonych porównano z widmem monomeru trifenylaminy (TPA). Kształt widm EA świadczy o obecności zdegenerowanych i quasi-zdegenerowanych stanów elektronowych.
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Electromodulation of photoluminescence in vacuum-evaporated films of fac-tris(2-phenylpyridine)iridium(III)
PublicationZaobserwowano silne wygaszenie fosforescencji w komórkach sandwiczowych Al/Ir(ppy)3/Al/kwarc, które w polu elektrycznym o natężeniu 3 MV/cm dochodzi do 30%. Mechanizm wygaszania jest związany z dysocjacją ekscytonów trypletowych pod działaniem zewnętrznego pola elektrycznego w obszarach zdefektowanych sieci krystalicznej.
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Interaction of amphotericin B and its selected derivatives with membranes: molecular modeling studies
PublicationJest to praca przeglądowa obejmująca krytyczną analizę danych dotyczących oddziaływania amfoterycyny B (AmB) i jej wybranych, mniej toksycznych pochodnych, z błonami lipidowymi. Amfoterycyna B jest antybiotykiem przeciwgrzybowym ale ze względu na jej toksyczność trwają prace nad modyfikacjami chemicznymi tego związku. Celem molekularnym dla tego antybiotyku jest błona lipidowa i dlatego różnicowe powinowactwo AmB i jej pochodnych...
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Synergistic catalysis of Fe3O4/CuO bimetallic catalyst derived from Prussian blue analogues for the efficient decomposition of various organic pollutants
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Combined reversible switching of ECD and quenching of CPL with chiral fluorescent macrocycles
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Distinguishing between polymorphic forms of linezolid by solid-phase electronic and vibrational circular dichroism
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An ab initio study on MgX3− and CaX3− superhalogen anions (X=F, Cl, Br)
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Dipole-bound and dispersion-bound anions supported by the asymmetric tautomers of aminophosphine: H3NPH and HNPH3
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Selected boron, aluminum, and gallium trihalide and trihydride anions
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Dipole-bound anions supported by charge-transfer interaction: valence- and dipole-bound anionic states of H3N→BF3
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Does the protonation of superhalogen anions always lead to superacids?
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A general approach towards carbonization of plastic waste into a well-designed 3D porous carbon framework for super lithium-ion batteries
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Oscillatory Phenomena in System with Bulk Luquid Membranes
PublicationOscylatory z grubowarstwowymi membranami ciekłymi zawierające jonowe surfakanty mogą być użyte do modelowania zjawisk oscylacyjnych zachodzących w membranach biologicznych. Stwierdzono, że zmiany temperatury mają silny wpływ na charakterystyki oscylacyjne. Zmienia się częstotliwość oscylacji i ukazują się nowe piki w układach zawierających nitrometan. Zbadano wpływ składu faz wodnych (stężenie surfaktanta i alkoholu) oraz materiału...
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The nature of emitting states in electroluminescence of polymeric films do-ped with anthracene andanthracene-based supramolecules
PublicationZaobserwowano nową odmianę bi-molekularnych stanów wzbudzenia elektronowego w polimerowych jednowarstwowych diodach EL z molekułami antracenu wbudowanymi bezpośrednio w matrycę poliwęglanową, jak i pośrednio przez ich włączenie jako grup chromoforowych w dużych makromolekułach rotaxanowych. Stwierdzono, że obok typowej emisji ekscymerowej pojawia się długofalowe pasmo elektromerowe. Pasmo to związane jest z emisją kolumbowsko związanych...
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Kinetics of photochromic reactions in a 10-membered dibenzoazo crown ether
PublicationPrzedstawiono rezultaty pomiarów kinetyki fotochromowych reakcji dla jednego z serii eterów koronowych zawierających fragment azobenzenowy. Badano 10-członową dibenzoazokoronę, która ulega odwracalnej foto i termicznej izomeryzacji, podobnie jak macierzysty azobenzen. Eksperymenty były prowadzone w matrycy pMMA. Reakcja izomeryzacji monitorowana była spektrofotometrycznie. Czynnik przedwykładniczy dla termicznej izomeryzacji cis-trans...
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Engineering TADF, Mechanochromism, and Second Harmonic Up- conversion Properties in Regioisomeric Substitution Space
PublicationThis research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (ortho- isomer), DPAMCN (meta-isomer), and DPAPCN (para-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ~ 106 s-1; the underlying cause being the minimum singlet-triplet splitting energy or ∆EST and maximum SOC (spin-orbit...
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Detoxification of the tricyclic antidepressant opipramol and its analog – IS-noh by UGT enzymes before and after activation by phase I enzymes in rat liver microsomes
PublicationThe present studies were carried out to evaluate the simultaneous one-pot metabolism of opipramol (IS-opi) and analog (IS-noh) by phase I and phase II enzymes present in rat liver microsomes (RLM) as an alternative to separate testing with recombinant enzymes. This approach allows for more time-saving and cost-effective screening of the metabolism of newly discovered drugs. We also considered that the lack of results for phase...
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Adsorption onto zeolites: molecular perspective
Publication2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...