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Search results for: TERSOFF POTENTIAL
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CENTRAL-FORCE DECOMPOSITION OF THE TERSOFF POTENTIAL
PublicationCentral forces play important role in the analysis of results obtained with particle simulation methods, since they allow evaluating stress fields. In this work we derive expressions for a central-force decompositon of the Tersoff potential, which is often used to describe interatomic interactions in covalently bonded materials. We simplify the obtained expressions and discuss their properties.
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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Phytochemical Profiling of Extracts from Rare Potentilla Species and Evaluation of Their Anticancer Potential
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Anticancer potential of acetone extracts from selected Potentilla species against human colorectal cancer cells
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The Potential of Greed for Independence
PublicationThe well-known lower bound on the independence number of a graph due to Caro and Wei can be established as a performance guarantee of two natural and simple greedy algorithms or of a simple randomized algorithm. We study possible generalizations and improvements of these approaches using vertex weights and discuss conditions on so-called potential functions p(G) : V(G) -> N_0 defined on the vertex set of a graph G for which suitably...
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Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies
PublicationWe test the potentials available for elemental carbon, with the scope to choose the potential suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By using molecular statics and molecular dynamics simulations we show that there is only one potential e namely the Tersoff-type potential proposed by Erhart and Albe in 2005 e which is able to correctly describe all the important features of penta-graphene....
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Hydropower potential of the lower Vistula
PublicationThis paper presents an estimate analysis of the hydropower potential of the lower Vistula River from Warsaw to Gdańsk Bay. The calculations were made for a hydraulic model of the lower Vistula which takes into account potential development of barrages in a cascade system. Results obtained from the model simulations and from hydrological calculations were used to estimate the power of hydropower plants and the average annual energy...
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Zapotin, a Polymethoxyflavone, with Potential Therapeutic Attributes
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Exploring the cocrystallization potential of urea and benzamide
PublicationThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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Nutritional and Health Potential of Probiotics: A Review
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Potential allosteric modulators of the proteasome activity
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Antiglioma Potential of Coumarins Combined with Sorafenib
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Phospholipids as potential prevention factor in carcinogenesis
PublicationPhospholipids are a group of complex lipids, which can be used in cancer chemoprevention. Glicerophospholipids are composed of fatty acids esterified to a glycerol backbone, a phosphate group and a hydrophilic residue such as: cho- line, ethanoloamine, serine or inositol. In the sn-2 position of glicerophospholipid usually there are unsaturated fatty acids, i.e. linolenic acid, while in the sn-1 position more typi- cal are saturated...
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Cuticular lipids of insects as potential biofungicides
PublicationThe term ''lipids'' refers to fatty acids, their derivatives and substances related with them biochemically or by the functions in the body. Lipids include compounds with different chemical structure. There are lipids with structures based on long-chain carboxylic acids and their direct derivatives, namely: fatty acids, alkanes, some alkenes, aldehydes and long chain alcohols and their derivatives (esters). The variety of lipid...
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Eigenchannel method in quantum potential scattering.
PublicationUogólniono metodę fal cząstkowych na przypadek kwantowego rozpraszania na dowolnym potencjale krótkozasięgowym. Zaprezentowano formalizm ogólny oraz jego zastosowania do cząstek Schrodingera i Duraca.
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Determination of terpene profiles in potential superfruits
PublicationThe aim of this work was to characterize and compare the profiles of volatile terpenes in four potential superfruits. These profiles were determined using headspace solid-phase microextraction coupled with comprehensive two-dimensional gas chromatography linked to time-of-flight mass spectrometry. The proposed technique allowed the separation and identification of 79 terpenes present in cape gooseberry, crabapple, cherry silver...
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The potential of urban agriculture in the revitalisation of a metropolis
PublicationIn Poland, the topic addressing urban areas of agricultural production and gardening activity is still viewed in two main blocks: 1) a shift of the urbanized zone’s boundaries, causing dispersion of suburban buildings as well as creates conflict zone between the residential area and the production and post-production zones; 2) a socially contentious issue of restructuring the inner-city complexes of former employee allotments....
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Hydraulic potential of the Lower Vistula (Poland)
PublicationThe Vistula is the largest river in Poland. Lower Vistula (part of the river discussed in this paper) is almost four hundred kilometers long river section extending from the tributary Narew to the outflow to the Baltic Sea. In the 17th century the Vistula was the most navigable river in Europe. After partitioning of Poland the Vistula lost its significance. Now the Lower Vistula should provide a navigation connection to the Europe...
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Therapeutic Potential of Multifunctional Tacrine Analogues
PublicationTacrine is a potent inhibitor of cholinesterases (acetylcholinesterase and butyrylcholinesterase) that shows limiting clinical application by liver toxicity. In spite of this, analogues of tacrine are considered as a model inhibitor of cholinesterases in the therapy of Alzheimer’s disease. The interest in these compounds is mainly related to a high variety of their structure and biological properties. In the present review, we...
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Therapeutic potential of adenosine analogues and conjugates
PublicationZaprezentowano przegląd literatury chemicznej na temat analogów i koniugatów adenozyny oraz ich potencjalne zastosowanie terapeutyczne. Zwrócono także uwagę na ich oddziaływanie z receptorami adenozyny.
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A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
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Potential Methods of Electrochromic Materials Quality Assessment
PublicationPublikacja zawiera potencjalne metody oceny jakości prototypowych maateriałów wykonanych z warstw elektrochromowych. Warstwy te mogą zostać ocenione za pomocą anlizy sygnałów elektrycznych jak również metodami przetwarzania obrazów.
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Sanguiins—Promising Molecules with Broad Biological Potential
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Antioxidants as a Potential Preventive and Therapeutic Strategy for Cadmium
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Antithrombotic Potential of Tormentil Extract in Animal Models
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Automatic cuts for magnetic scalar potential formulations
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Symmetrical women have higher potential fertility
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In vitro screening of 65 mycotoxins for insecticidal potential
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Phonon mode potential and its contribution to anharmonism
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Potential applicability of ontologies for the evaluation of information technology
PublicationIn this article we present the possibilities of using ontologies as a part of a multi-agent system (MAS) designed for the evaluation of information technologies. This is a part of a broader idea devel-oped by the team of researchers at Gdańsk University of Technology. The article deals with defining ontologies, presenting main technologies for their design and implementation and proposes, initially, domains of the ontologies' interest...
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mTOR Signaling and Potential Therapeutic Targeting in Meningioma
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New potential functions for greedy independence and coloring
PublicationA potential function $f_G$ of a finite, simple and undirected graph $G=(V,E)$ is an arbitrary function $f_G : V(G) \rightarrow \mathbb{N}_0$ that assigns a nonnegative integer to every vertex of a graph $G$. In this paper we define the iterative process of computing the step potential function $q_G$ such that $q_G(v)\leq d_G(v)$ for all $v\in V(G)$. We use this function in the development of new Caro-Wei-type and Brooks-type...
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The potential anti-tumor activity of neoteric solvents
PublicationCiecze jonowe stały się obiektem zainteresowania naukowców. Znajdują one coraz to szersze zastosowanie. Dlatego też ważne jest określenie ich właściwości Eko-toksycznych. Aktywność anty-nowotworowa i cytotoksyczna cieczy jonowych stała się zatem ważnym aspektem badań. Artykuł podsumowuje najnowsze wyniki badań nad cytotoksycznością tych rozpuszczalników
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Adiabatic potential energy surfaces of the vinoxy radical
PublicationZostały obliczone powierzchnie energetyczne stanu podstawowego i dwóch najniższych stanów wzbudzonych.
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The potential and actual biomass resources in authority of Wejherowo
PublicationPrzedstawiono charakterystykę biomasy pod kątem jej potencjalnego energetycznego wykorzystania jako proekologiczne źródło energii odnawialnej. Rozważania przeprowadzono na konkretnym przykładzie, typowego dla Polski Północnej powiatu Wejherowskiego. Analizę danych, uzyskane wyniki i wnioski końcowe można z powodzeniem odnieść i wykorzystać do rozwiązania problemów energetycznych w dowolnym rolniczym powiecie, gminie lub małym mieście.
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Comparision of Methods for Determination of Potential Evapotransportation (PET)
PublicationPotencjalna ewapotranspiracja (PET) jest traktowana jako indeks maksymalnej, możliwej ewapotranspiracji i jest wielkością często używaną w modelach hydrologicznych. W pracy porównano 4 modele obliczania PET: Konstantinowa, Turca, Thorntkwaita i Penmana. Są to metody o różnym stopniu dokładności. Przykładowe obliczenia przeprowadzono dla pomiarów ze stacji Bielnik, leżącej w pobliżu Gdańska.
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Potential changes in an electric field and electrolytic corrosion.
PublicationSources have been described of corrosively hazardous electric fields and methods of determination of the corrosion hazard to metal structures caused by electrolytic corrosion. Results of potential and impedance investigations in the field of stray currents flowing out of a tram traction and in the presence of a defined electric field of low frequency have been presented. Uncertainties have been indicated relating to the generally...
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Therapeutic Potential of Multifunctional Derivatives of Cholinesterase Inhibitors
PublicationThe aim of this work is review of tacrine analogues from the last three years, which were not included in the latest review work, donepezil and galantamine hybrids from 2015 and rivastigmine derivatives from 2014. In this account we summarize the efforts toward the development and characterization of non-toxic inhibitors of cholinesterases based on mentioned drugs with various interesting additional properties such as antioxidant,...
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Essential oils as potential anti-staphylococcal agents
PublicationAntibiotic therapy of staphylococcal mastitis is characterized by significantly lower cure rates compared to infections caused by other microorganisms. Thus, it is necessary to search for new, alternative, non-antibiotic agents that are effective in the eradication of these bacteria. The aim of our research was to investigate the antimicrobial, especially anti-staphylococcal potential of a large collection (n=36) of essential oils...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Calculation of adiabatic potentials of Li2
PublicationInformujemy o adiabatycznych krzywych energii potencjalnej cząsteczki litu. Nasze krzywe są stabelowane według odległości międzyatomowej od 3,2 a0 do 88a0. Porównujemy nasze wyniki teoretyczne z wynikami obliczonymi przez innych autorów oraz krzywymi energii potencjalnej wyprowadzonymi z eksperymentów. W naszym podejściu używamy metody konfiguracji wzajemnego oddziaływania, gdzie tylko elektrony walencyjne atomu Li są traktowane...
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Calculation of adiabatic potentials of Li2
PublicationPrezentujemy adiabatyczne krzywe energii potencjalnej jonu cząsteczki litu. Krzywe zostały stabelowane według odległości międzyatomowej: od 2ao do 100ao. Nasze teoretyczne wyniki zostały porównane z wynikami innych autorów oraz z krzywymi potencjałów energii uzyskanymi w wyniku eksperymentów. Wszystkie obliczenia zostały wykonane przy użyciu programu MOLPRO.
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Biomass potential for heating and electricity purposes in pomeranian region
PublicationW referacie dokonano analizy odnawialnych źródeł energii (RES), użytecznych w obszarze Pomorza z punktu widzenia produkcji ciepła. Każdy Urząd Gminy dokonuje szacowań z uwzględnieniem swojego potencjału RES. W dwóch przypadkach istnieje potencjał w postaci słomy, który może w 100% pokryć zapotrzebowanie na ciepło (ciepło produkowane w kotłach opalanych słomą). Jeden z przypadków omówiono w szczegółach.
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Synthesis of anthraquinone-tuftsin analogues as potential topoisomerase inhibitors
PublicationZaprezentowano syntezę nowych analogów antrachinonów z pochodnymi tuftsyny i retro-tuftsyny oraz wstępne badania biologiczne (aktywność cytotoksyczną na wybranych liniach nowotworowych oraz zdolność hamowania topoizomerazy I).
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The current threshold value in potentiodynamic determination of the breakdown potential
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Some Aspects of Potential Measurements in a Stray Current Field
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Lipid peroxidation products as potential bioindicators of Lyme arthritis
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The potential causes of cyanobacterial blooms in Baltic Sea estuaries
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Styrofoam debris as a potential carrier of mercury within ecosystems
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Serum YKL-40 as a potential biomarker of inflammation in psoriasis
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