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Search results for: model potentials
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublicationWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...
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Scale transformations in model exchange potentials in low energy electron-atom scattering
PublicationModel exchange potentials are particularly interesting to account for the indistinguishability between the projectile and target electrons in electron-atom scattering in vacuo and plasma environments. It is well known that their performance is pretty satisfactory in the high energies but also that discrepancies from the results obtained with exact exchange are found toward the zero energy limit. In this article, we examine how...
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Zero-range potentials for Dirac particles: Bound-state problems
PublicationA model in which a massive Dirac particle in $\mathbb{R}^{3}$ is bound by $N\geqslant1$ spatially distributed zero-range potentials is presented. Interactions between the particle and the potentials are modeled by subjecting a particle's bispinor wave function to certain limiting conditions at the potential centers. Each of these conditions is parametrized by a $2\times2$ Hermitian matrix (or, equivalently, a real scalar and a...
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Integrable zero-range potentials in a plane
PublicationWe examine general statements in the Wronskian representation of Darboux transformations for plane zero-range potentials. Such expressions naturally contain scattering problem solution. We also apply Abel theorem to Wronskians for differential equations and link it to chain equations for Darboux transforms to fix conditions for further development of the underlying distribution concept. Moutard transformations give a convenient...
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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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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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Pure cross-anisotropy for geotechnical elastic potentials
PublicationThe pure cross-anisotropy is understood as a special scaling of strain (or stress). The scaled tensor is used as an argument in the elastic stiffness (or compliance). Such anisotropy can be overlaid on the top of any elastic stiffness, in particular on one obtained from an elastic potential with its own stress-induced anisotropy. This superposition does not violate the Second Law. The method can be also applied to other functions...
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Quantum corrections to quasi-periodic solution of Sine-Gordon model and periodic solution of phi^4 model
PublicationAnalytical form of quantum corrections to quasi-periodic solution of Sine-Gordon model and periodic solution of phi^4 model is obtained through zeta function regularisation with account of all rest variables of a d-dimensional theory. Qualitative dependence of quantum corrections on parameters of the classical systems is also evaluated for a much broader class of potentials u(x) = b^2 f(bx) + C with b and C as arbitrary real constants
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Pure cross-anisotropy for geotechnical elastic potentials
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Potentials of Water Usage in urban Neighbourhood Structures
PublicationThis paper will treat about water influence and possibility of its usage in the urban neighborhood structures (e.g. districts, real estate properties, town parts) in the context of actual regional environmental problems and according to directories determined by European targets. It is not rare yet in the basic stage of urban design that water is treated as a threat, not a chance. In result planned structures are often built,...
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STEADY STATE VISUALLY EVOKED POTENTIALS FOR BRAIN COMPUTER INTERFACE
PublicationAn experiment conducted to validate a possibility of use a single active electrode EEG device for detecting Steady State Visually Evoked Potentials (SSVEP) is shown. A LED stimulator was applied to stimulate patients with two different frequencies - 13 Hz and 17 Hz. First, EEG signals were recorded and pre-processed using MATLAB software. In the next step recordings were analysed and classified employing the WEKA software. As indicated...
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Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
PublicationWe report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental...
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Development of visual evoked potentials detection algorithm for objective perimetry
PublicationOpisano nową propozycję algorytmu detekcji potencjałów wzrokowych w zapisie EEG. Nowy algorytm bazuje na dekompozycji statystycznej ICA. Algorytm wstępnie przetestowano na danych eksperymentalnych.
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Detecting evoked potentials with SVD and ICA BASED statistical models
PublicationDokonano porównania rezultatów detekcji potencjałów wywołanych przy zastosowaniu metod statystycznych SVD i ICA. Jako dane wejściowe użyto dane wynikowe addytywnego modelu aktywności elektrycznej mózgu.
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Eigenchannel method for nonrelativistic scattering from zero-range potentials.
PublicationPrzedstawiono sformułowanie metody kanałów własnych dla rozpraszania cząstek Schrodingera na układzie potencjałów zerowego promienia. Jako przykład, rozważono rozpraszanie fali płaskiej na czterech identycznych potencjałach, tworzących strukturę o symetrii tetraedrycznej.
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Generalized Zero Range Potentials and Multichannel Electron Molecule Scattering.
PublicationZagadnienie o rozpraszaniu elektronów na molekułach rozwiązuje się w sposób jawny w modelu potencjałów o zerowym promieniu. Uwzględniając stany wzbudzone wprowadzamy potencjał macierzowy. Dla przykładu stanów wibracyjnych e+H_2 porównujemy wyniki obliczeń przekrojów czynnych z innymi (ab initio) oraz z doświadczeniem.
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Zero-range potentials in multi-channel diatomic molecule scattering
PublicationZagadnienie o rozpraszaniu elektronów na molekułach rozwiązuje się w sposób jawny w modelu potencjałów o zerowym promieniu. Uwzględniając stany wzbudzone wprowadzamy potencjał macierzowy. Dla przykładu e+H_2 porównujemy wyniki obliczeń przekrojów czynnych z innymi (ab initio) oraz z doświadczeniem.
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublicationAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublicationIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Scattering of Dirac particles from nonlocal separable potentials: The eigenchannel approach
PublicationZastosowano nowe sformułowanie metody kanałów własnych [R. Szmytkowski, Ann. Phys. (N.Y.) 311, 503 (2004)] w rozpraszaniu cząstek Diraca na nielokalnych potencjałach separowalnych.
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Zero-range potentials for Direc particles: scattering and related continuum problems
PublicationW pracy przedstawiono rozszerzenie metody potencjałów zerowego promienia, szeroko wykorzystywanej w nierelatywistycznej mechanice , na przypadek cząstek Diraca. Nacisk położono na zagadnienie rozproszeniowe, do analizy którego zastosowano metodę kanałów własnych.
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Solution of coupled integral equations for quantum scattering in the presence of complex potentials
PublicationIn this paper, we present a method to compute solutions of coupled integral equations for quantum scattering problems in the presence of a complex potential. We show how the elastic and absorption cross sections can be obtained from the numerical solution of these equations in the asymptotic region at large radial distances.
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Analytical calculations of scattering lengths for a class of long-range potentials of interest for atomic physics
PublicationWe derive two equivalent analytical expressions for an $l$th partial-wave scattering length $a_{l}$ for central potentials with long-range tails of the form % \begin{math} \displaystyle V(r)=-\frac{\hbar^{2}}{2m}\frac{Br^{n-4}}{(r^{n-2}+R^{n-2})^{2}} -\frac{\hbar^{2}}{2m}\frac{C}{r^{2}(r^{n-2}+R^{n-2})}, \end{math} % ($r\geqslant r_{s}$, $R>0$). % For $C=0$, this family of potentials reduces to the Lenz potentials discussed in...
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The relationship between standard reduction potentials of catechins and biological activities involved in redox control
PublicationRedox homeostasis involves factors that ensure proper function of cells. The excess reactive oxygen species (ROS) leads to oxidative stress and increased risk of oxidative damage to cellular components. In contrast, upon reductive stress, insufficient ROS abundance may result in faulty cell signalling. It may be expected that dietary antioxidants, depending on their standard reduction potentials (E°), will affect both scenarios....
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Stability and instability processes in the calli of Fagopyrum tataricum that have different morphogenic potentials
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A dressing of zero-range potentials and electron-molecule scattering problem at low energies
PublicationTechnika ''ubierania'' jest używana do poprawy modelu potencjału zerowego promienia (ZRP). Rozważamy przekształcenia Darboux zaczynające się od ZRP, wynik ''ubierania'' daje potencjał z niezerowym promieniem, który zależy od parametrów rozwiązania.
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Local and long range potentials for heparin‐protein systems for coarse‐grained simulations
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 3. Calculation and Parameterization of the Potentials of Mean Force of Pairs of Identical Hydrophobic Side Chains
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Ground-state correlation properties of charged bosons trapped in strongly anisotropic harmonic potentials
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Prediction of corrosion fatigue crack propagation life for welded joints under cathodic potentials
PublicationPrzy ochronie katodowej poniżej potencjału optymalnego obserwuje się przyspieszenie propagacji pęknięcia korozyjno-zmęczeniowego w porównaniu do konstrukcji nie chronionej. Zaproponowano własną formułę empiryczną na wpływ potencjału ochronnego na prędkość propagacji pęknięcia oraz własny wzór na [delta]K w złączu pachwinowym. Wyprowadzono wzór na krzywą ''S-Np'' (naprężenie - długość okresu propagacji pęknięcia). Zaprezentowana...
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Non-relativistic quantum scattering from non-local separable potentials: the eignchannel approach
PublicationOstatnio sformułowana wersja metody kanałów własnych [R. Szmytkowski, Ann. Phys. (N.Y.) 311, 503 (2004)] została zastosowana do kwantowego rozpraszania cząstek Schroedingera na nielokalnych potencjałach separowalnych. Wektory kanałów własnych oraz ujemne kotangensy przesunięć fazowych zostały wprowadzone jako rozwiązania własne pewnego uogólnionego macierzowego zagadnienia na wartości własne, bez konieczności uprzedniej konstrukcji...
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Exact analytical scattering lengths for a class of long-range potentials with r(-4) asymptotics.
PublicationWyprowadzono analityczne wyrażenie dla długości rozpraszania dla pewnej klasy potencjałów zanikających asymptotycznie jak r do (-4). Wpływ rdzenia potencjału uwzględniono poprzez dwa parametry: promień rdzenia oraz krótkozasięgową długość rozpraszania.
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Plants of the Genus Terminalia: An Insight on Its Biological Potentials, Pre-Clinical and Clinical Studies
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High-frequency changes in single-trial visual evoked potentials for unattended stimuli in chronic schizophrenia
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Determination of LFER descriptors of 30 cations of ionic lquids - progress in understanding their molercular interaction potentials
PublicationW celu zrozumienia interakcji molekularnych trzydziestu kationów cieczy jonowych, zastosowano powszechnie znaną koncepcję liniowej zależności energii swobodnej (LFER). Deskryptory LFER dla nadmiarowej refrakcji molowej i objętości molowej, zostały obliczone in silico, natomiast kwasowość i zasadowość wiązań wodorowych, i polaryzowalność/dipoloarność kationów cieczy jonowych zostały oznaczone eksperymentalnie za pomocą wysokosprawnej...
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Continuum contact model for friction between graphene sheets that accounts for surface anisotropy and curvature
PublicationUnderstanding the interaction mechanics between graphene layers and co-axial carbon nanotubes (CNTs) is essential for modeling graphene and CNT-based nanoelectromechanical systems. This work proposes a new continuum contact model to study interlayer interactions between curved graphene sheets. The continuum model is calibrated and validated using molecular dynamics (MD) simulations. These are carried out employing the reactive...
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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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Calculation of the standard potentials of the dithiocarbamate/thiuram disulfide redox system via thermochemical cycles and computational electrochemistry .
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Cassava, a 21st Century Staple Crop: How can Nigeria Harness Its Enormous Trade Potentials?
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Cocoyam [Colocasia esculenta (L.) Schott]: Exploring the Production, Health and Trade Potentials in Sub-Saharan Africa
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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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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Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
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Gamma irradiation mediated production improvement of some myco-fabricated nanoparticles and exploring their wound healing, anti-inflammatory and acetylcholinesterase inhibitory potentials
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Elucidation of chemical compounds in different extracts of two Lavandula taxa and their biological potentials: Walking with versatile agents on the road from nature to functional applications
PublicationDue to their health-promoting and nutraceutical properties, lavenders are frequently employed in the food and pharmaceutical industries. Here, we focused on investigate the chemical profile of hexane, MeOH, and water extracts of leaf, flower, and root of L. pedunculata and L. stoechas and to assess their antioxidant, enzyme inhibitory, and antibacterial properties. The highest total polyphenolic and flavonoids contents were recorded...
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Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
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