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Wyniki wyszukiwania dla: sigma potentials
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Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Municipality’s financial potencial and policy of flood risk management in Poland
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Surface-dependent biological potential of spherical silver nanoparticles
Dane BadawczeThe growing interest in silver nanoparticles (AgNPs) is largely driven by their significant antimicrobial potential. As carriers of reactive silver ions on a nanoscale, AgNPs are considered excellent candidates for specific antibacterial strategies. Numerous scientific studies have highlighted that AgNPs are broad-spectrum antimicrobials, with their...
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Development of HPTLC method for quantification of flavonoids in extracts of the selected Potentilla species
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Screening of antimicrobial activity of aqueous extracts of selected Potentilla L. species
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The influence of extracts from Potentilla species on normal human colon cells
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Evaluation of a neurotherapy program for a child with ADHD with Benign Partial Epilepsy with Rolandic Spikes (BPERS) using event-related potentials
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Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions
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Visual and brainstem auditory evoked potentials in HCV-infected patients before and after interferon-free therapy — A pilot study
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A Three-Step Approach to Estimation of Reduction Potentials of Natural Mixtures of Antioxidants Based on DPPH Test; Illustration for Catechins and Cocoa
PublikacjaThe aim of this study is to propose a methodology to assess electrochemical properties of complex mixtures of antioxidants, such as plant extracts, based on the results of simple and popular DPPH test. The first, most difficult step, involves determinations of standard reduction potentials (E0) for the series of purified compounds (here catechins). The next step is the calculation of stoichiometric values (n10) based on the results...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Dane BadawczeThis data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
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Elementary analysis and energetic potential of the sludge from the Gdynia Dębogórze and Lębork wastewater treatment plants
PublikacjaThe paper aims to show the results of the elementary analysis of the sewage sludges from wastewater treatment plants in Gdynia Dębogórze and Lębork as well as measurements of the heat of combustion and the calculated calorific values according to regulation PN-93/Z-15008, taking into account water content and the composition of sewage sludge at different utilisation stages. The results presented in this paper are based on the analysis...
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Antiplasmodial Activity of Nitroaromatic and Quinoidal Compounds: Redox Potential vs Inhibition of Erythrocyte Glutathione Reductase
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A new potential mode of cardiorenal protection of KLOTHO gene variability in type 1 diabetic adolescents
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Double layer adhesive silicone dressing as a potential dermal drug delivery film in scar treatment
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A Holistic Approach to Determining Stereochemistry of Potential Pharmaceuticals by Circular Dichroism with β-Lactams as Test Cases
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ICTP concentration in cervical-vaginal fluid as a potential marker of membrane collagen degradation before labor
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Changes in the Mechanical Properties of Alginate-Gelatin Hydrogels with the Addition of Pygeum africanum with Potential Application in Urology
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Silver Nanoparticles as Chlorhexidine and Metronidazole Drug Delivery Platforms: Their Potential Use in Treating Periodontitis [Corrigendum]
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Potential of silicon carbide MOSFETs in the DC/DC converters for future HVDC offshore wind farms
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Ab Initio Analysis of a Quantum Dot Induced by a Local External Potential in a Semiconducting Carbon Nanotube
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UGT1A1gene polymorphism as a potential factor inducing iron overload in the pathogenesis of type 1 hereditary hemochromatosis
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Novel and effective synthesis protocol of AgNPs functionalized using L-cysteine as a potential drug carrier
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Industrial Heritage in sacrifice zones, The potential of Bocamina I & II Thermoelectric in Coronel, Chile
PublikacjaThis work aims to present the recovery potential of the Chilean Sacrifice Zones, urban areas affected by high amounts of pollution caused by industrial activities. It centers in the case of “Bocamina I & II”, two Thermoelectric based in the city of Coronel, southern Chile. A settlement historically related to the mining processes. These plants operated for decades supplying the national energy...
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Zeta potential and effective diameter of n-tetradecane emulsions in n-propanol solutions and in the presence of lysozyme
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Apolipoprotein E ( ApoE ) polymorphism is related to differences in potential fertility in women: a case of antagonistic pleiotropy?
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Urinary 5-hydroxymethyluracil and 8-oxo-7,8-dihydroguanine as potential biomarkers in patients with colorectal cancer
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Establishment, Growth, and Yield Potential of the Perennial Grass Miscanthus × Giganteus on Degraded Coal Mine Soils
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Potential Alternative to Styrene–Butadiene–Styrene for Asphalt Modification Using Recycled Rubber–Plastic Blends
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Towards Temperature Dependent Coarse-grained Potential of Side-chain Interactions for Protein Folding Simulations
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Bioindicative potential of shell abnormalities occurring in the clam Macoma balthica (L.) from the Baltic Sea
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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublikacjaDuring previous years, many studies on synthesis, as well as on anti-tumor, anti-inflammatory and anti-bacterial activities of the pyrazole derivatives have been described. Certain pyrazole derivatives exhibit important pharmacological activities and have proved to be useful template in drug research. Considering importance of pyrazole template, in current work the series of novel inhibitors were designed by replacing central...
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Oil spill response planning tool for estimating the recovery capability of mechanical skimming systems potential
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Potential of bacteriocins from lab to improve microbial quality of dry-cured and fermented meat products
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Double layer adhesive silicone dressing as a potential dermal drug delivery film in scar treatment
PublikacjaThe present studies focused on the evaluation of design of an adhesive silicone film intended for scar treatment. Developed silicone double layer film was examined in terms of its future relevance to therapy and applicability on the human skin considering properties which included in vitro permeability of water vapor and oxygen. In order to adapt the patches for medical use in the future there were tested such properties as...
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Investigating the potential of CuSCN as hole transport layer for perovskite solar cells for applications in indoor photovoltaics
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublikacjaMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Renoprotective and Cardioprotective Potential of Moricandia sinaica (Boiss.) against Carbon Tetrachloride-Induced Toxicity in Rats
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THEORETICAL POTENTIAL OF HYDROGEN PRODUCTION FROM TEXTILES WASTES IN POMERANIAN REGION BY MEANS OF DARK FERMENTATION
PublikacjaModel has been developed for calculating theoretical mass of hydrogen produced from textile wastes by mean of dark fermentation. As vegetable fibres wastes were chosen two mostly used — cotton and linen (flax). As the synthethic carbohydrate rich fiber was chosen viscose. In the background there were introduced: problems of dark fermentation, characteristics of textile material structure. Additionally pathways of the process...
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Zirconia-based mixed potential sensor with Pt electrode prepared by spin-coating of polymeric precursor
PublikacjaMany types of yttria-stabilized zirconia (YSZ) based gas sensors have been explored extensively in recent years. Great attention have been directed to mixed-potential-type gas sensors. It is due to growing concerns with environmental issues. Not without a significance is the fact of very attractive performance of this type of sensor allowing to detect low concentration of pollutant gases. In this paper two types of YSZ based mixed-potential...
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Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes
PublikacjaLinear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible.
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Synthesis and biological activity of ester derivatives of mycophenolic acid and acridines/acridones as potential immunosuppressive agents
PublikacjaImproved derivatives of mycophenolic acid (MPA) are necessary to reduce the frequency of adverse effects, this drug exerts in treated patients. In this study, MPA was coupled with N-(x-hydroxyalkyl)-9-acridone-4-carboxamides or N-(x-hydroxyalkyl)acridine-4-carboxamides to give respective ester conjugates upon Yamaguchi protocol. This esterification required protection of phenol group in MPA. Designed conjugates revealed higher...
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Changes in zeta potential of imidazolium ionic liquids modified minerals - Implications for determining mechanism of adsorption
PublikacjaW celu wyjaśnienia mechanizmu adsorpcji imidazoliowych cieczy jonowych na glebach zbadane zostałych oddziaływania szeregu homologów imidazoliowych z frakcją mineralną gleb. Wyznaczono izotermy sorpcji, współczynniki podziału oraz zmiany potencjałów zeta kwarcu i kaolinitu wywołane adsorpcją imidazoliowych cieczy jonowych o zwiększającej się długości łańcucha alkilowego. Potencjał zeta okazał się zależny od długości łańcucha dla...
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Chemometric Assessment and Best-Fit Function Modelling of the Toxic Potential of Selected Food Packaging Extracts
PublikacjaFood packaging materials constitute an ever more threatening environmental pollutant. This study examined options to specifically assess the ecotoxicity of packaged wastes, such as cans, subjected to various experimental treatments (in terms of extraction media, time of exposure, and temperature) that imitate several basic conditions of the process of food production. The extracts were studied for their ecotoxicity with bioluminescent...