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Search results for: empirical potentials
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Nanomechanical Properties of Metallic fcc Nanorods from Molecular Simulations with the Sutton-Chen Potential
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Superconductivity of Ta-Hf and Ta-Zr alloys: Potential alloys for use in superconducting devices
PublicationThe electronic properties relevant to superconductivity are reported for bulk Ta-Hf and Ta-Zr body centered cubic alloys, in a large part to determine whether their properties are suitable for potential use in superconducting qbits. The body centered cubic unit cell sizes increase with increasing alloying. The results of magnetic susceptibility, electrical resistivity, and heat capacity characterization are reported. While elemental...
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Theoretical study of highly-excited states of KRb molecule
PublicationSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Radosław Szmytkowski prof. dr hab.
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Municipality’s financial potencial and policy of flood risk management in Poland
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Surface-dependent biological potential of spherical silver nanoparticles
Open Research DataThe 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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Visual and brainstem auditory evoked potentials in HCV-infected patients before and after interferon-free therapy — A pilot study
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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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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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A Three-Step Approach to Estimation of Reduction Potentials of Natural Mixtures of Antioxidants Based on DPPH Test; Illustration for Catechins and Cocoa
PublicationThe 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
Open Research DataThis 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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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
PublicationThe 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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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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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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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
PublicationThis 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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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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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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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
PublicationMobility 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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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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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublicationDuring 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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Renoprotective and Cardioprotective Potential of Moricandia sinaica (Boiss.) against Carbon Tetrachloride-Induced Toxicity in Rats
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Potential and strain rate impact on the electrochemical properties of 304L stainless steel under tensile stresses.
PublicationPraca skupia się na badaniach aspektu elektrochemicznego i mechanicznego pękania warstwy pasywnej obecnej na stali 304L. Przedstawione zostały wyniki chwilowych zmian impedancji oraz zmiany parametrów elektrochemicznych warstwy pasywnej podczas testów rozciągania przy różnych poziomach polaryzacji anodowej oraz szybkości rozciągania. Na ich podstawie można stwierdzić, że zarówno czynnik elektrochemiczny, jak i mechaniczny wpływają...
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Harmonic analysis of the current of an electric system simulating the electrode process in conditions of linearly changing potential
PublicationAnalizowany był prąd elektrycznego modelu symulującego pierwszorzędową reakcję elektrodową zachodzącą w warunkach liniowo zmieniającego się potencjału z nałożonym sygnałem sinusoidalnym. Pokazano, że transformacja Fouriera nie odzwierciedla zmian amplitudy składowych komponentów w funkcji potencjału. Także matematycznie wykazano, że zastosowanie transformacji Gabora do analizy spektralnej pozwala uzyskać poprawną dekompozycję częstotliwościową....
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Investigation of the antimicrobial potential and microbiota of bee pollen and bee bread derived from Polish apiaries
PublicationThe phenomenon of resistance of microorganisms to antibiotics is becoming one of the greatest challenges of modern medicine. At the same time, the number of new antibiotics introduced into clinical practice is decreasing. This creates the need to search for new, effective, non-antibiotic methods of combating and preventing infectious diseases. Over the last two decades, there has been renewed interest in the antimicrobial potential...
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Can bottom sediments be a prospective fertilizing material? A chemical composition analysis for potential reuse in agriculture.
PublicationEvery year huge amounts of bottom sediments are extracted worldwide, which need to be dis-posed. The recycling of bottom sediments for soil fertilization is in line with the long-promoted circular economy policy and enables the use of micro and macronutrients accumulated in sedi-ments for soil fertilization. When considering potential agricultural reuse of the dredge sediments, the first necessary step should be to analyze whether...
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Opioid Growth Factor and its Derivatives as Potential Non-toxic Multifunctional Anticancer and Analgesic Compounds
PublicationIn this paper, we review the structure-activity relationship of OGF and its analogues. We highlight also OGF derivatives with analgesic, immunomodulatory activity and the ability to penetrate the blood-brain barrier and may be used as safe agents enhancing chemotherapy efficacy and improving quality of life in cancer patients. The reviewed papers indicate that Met-enkephalin and its analogues are interesting candidates for the...
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Changes in zeta potential of imidazolium ionic liquids modified minerals - Implications for determining mechanism of adsorption
PublicationW 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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A comprehensive evaluation of flexible FDM/FFF 3D printing filament as a potential material in medical application
PublicationThe use of FDM/FFF in 3D printing for medical sciences is becoming common. This is due to the high availability and decent price of both 3D printers and filaments useful for FDM/FFF. Currently, researchers' attention is focused mainly on the study of medical filaments based on PLA, PCL or their modifications. This contributes to insufficient diversity of medical-grade filaments on the market. Moreover, due to the lack of specified...
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Muramyl dipeptide-based analogs as potential anticancer compounds: Strategies to improve selectivity, biocompatibility, and efficiency
PublicationAccording to the WHO, cancer is the second leading cause of death in the world. This is an important global problem and a major challenge for researchers who have been trying to find an effective anticancer therapy. A large number of newly discovered compounds do not exert selective cytotoxic activity against tumorigenic cells and have too many side effects. Therefore, research on muramyl dipeptide (MDP) analogs has attracted interest...
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More than just a beer—the potential applications of by-products from beer manufacturing in polymer technology
PublicationBeer is the most popular alcoholic beverage in the world, and its popularity is continuously growing. Currently, global beer production is estimated at around 2 billion hectoliters. Nevertheless, the increasing production capacity implicates the rising issue of generated by-products—brewers’ spent grain, spent hops, spent yeast, and wastewater. They are generated in massive amounts, so having in mind the current pro-ecological...