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Wyniki wyszukiwania dla: MOLECULAR-ORBITAL METHODS
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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METHODS OF TEACHING NOISE PROTECTION AT ENVIRONMENTAL ENGINEERING
PublikacjaNoise strongly influences both our health and behavior in everyday life and as employees or employers. The lost of hearing and other effects of noise on humans result not only in a significant decrease in the quality of life or work efficiency but have also have economic consequences. As noise can be preventable in part by the Environmental Engineers, but it is necessary to introduce them noise issues during their education process....
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Measurement methods for assessing insulation condition of underground pipelines
PublikacjaThe paper discusses the most frequently applied measurement methods for assessing the quality of external insulation along pipelines and detecting defect locations in the protective coating. The quality of coating along a given pipeline section under investigation is assessed by determining unitary resistance of the coating, which is calculated on the basis of measurement results obtained along a pipeline subjected to cathodic...
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublikacjaHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Molecular Metabolism
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Molecular Autism
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Molecular Cytogenetics
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Molecular Brain
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Molecular Astrophysics
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Molecular Syndromology
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MOLECULAR CARCINOGENESIS
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Molecular Pain
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MOLECULAR BIOLOGY
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MOLECULAR ENDOCRINOLOGY
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MOLECULAR PSYCHIATRY
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MOLECULAR INTERVENTIONS
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Molecular Imaging
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Molecular Neurodegeneration
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MOLECULAR BREEDING
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Molecular Biomedicine
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Molecular Plant
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MOLECULAR CELL
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MOLECULAR THERAPY
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MOLECULAR VISION
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Employing economical methods for pavement defects estimation
PublikacjaIt is a common practise that measurements of road surface conditions are made using professional and expensive apparatus. Typically a van or a truck equipped with a set of professional sensors i.e. laser scanners of surface is used, therefore the measurement update period is often quite long. Two alternative low-cost methods for estimating road pavement defects and failures were proposed and investigated by the authors. The first...
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Review of Selected Methods for Prediction of Added Resistance in Following Waves
PublikacjaThe added resistance in waves is a mean value of non-linear, second order reaction of a ship to incoming waves. In the beginning of the 20th century, the experimental methods for investigation of ship hydrodynamics at model scale were developed. They allowed the evaluation of added resistance by measurements in irregular waves (directly) or by measurements in regular waves (in-direct method). The main goal was to find more precise...
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Applicability of Emotion Recognition and Induction Methods to Study the Behavior of Programmers
PublikacjaRecent studies in the field of software engineering have shown that positive emotions can increase and negative emotions decrease the productivity of programmers. In the field of affective computing, many methods and tools to recognize the emotions of computer users were proposed. However, it has not been verified yet which of them can be used to monitor the emotional states of software developers. The paper describes a study carried...
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Convergence of rational multistep methods of of Adams-Padé type
PublikacjaRational generalizations of multistep schemes, where the linear stiff part of a given problem is treated by an A-stable rational approximation, have been proposed by several authors, but a reasonable convergence analysis for stiff problems has not been provided so far. In this paper we directly relate this approach to exponential multistep methods, a subclass of the increasingly popular class of exponential integrators. This natural,...
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Economical methods for measuring road surface roughness
PublikacjaTwo low-cost methods of estimating the road surface condition are presented in the paper, the first one based on the use of accelerometers and the other on the analysis of images acquired from cameras installed in a vehicle. In the first method, miniature positioning and accelerometer sensors are used for evaluation of the road surface roughness. The device designed for installation in vehicles is composed of a GPS receiver and...
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Processing and Maturation of Cathepsin C Zymogen: A Biochemical and Molecular Modeling Analysis
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A review of phosphorus recovery methods at various steps of wastewater treatment and sewage sludge management. The concept of “no solid waste generation” and analytical methods
PublikacjaPhosphorus deposits around the world are rapidly depleting, therefore phosphorus recovery methods are gaining more and more interest both in science and industry. This article presents the main methods of phosphorus recovery from sewage sludge. The described approaches are divided in two groups: phosphorus recovery from sewage sludge and leachate, and recovery of phosphorus from sewage sludge ashes. The latter seems to have more...
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Computational Methods for Liver Vessel Segmentation in Medical Imaging: A Review
PublikacjaThe segmentation of liver blood vessels is of major importance as it is essential for formulating diagnoses, planning and delivering treatments, as well as evaluating the results of clinical procedures. Different imaging techniques are available for application in clinical practice, so the segmentation methods should take into account the characteristics of the imaging technique. Based on the literature, this review paper presents...
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Displacement piles - classification and methods for the calculation of bearing capacity.
PublikacjaDisplacement piles belong to a group of technologies whose main idea is to install or make a pile without extracting ground material. According to definition, contained in PN-EN:1997-1:2008, displacement piles should be considered as driven, pressed in using vibrators and made with the use of spread augers. The classification of piles used so far with regard to the technology of execution is modified. An additional element is the...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublikacjaSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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Affective computing and affective learning – methods, tools and prospects
PublikacjaEvery teacher knows that interest, active participation and motivation are important factors in the learning process. At the same time e-learning environments almost always address only the cognitive aspects of education. This paper provides a brief review of methods used for affect recognition, representation and processing as well as investigates how these methods may be used to address affective aspect of e-education. The paper...
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ORBIT-AN INTERNATIONAL JOURNAL ON ORBITAL DISORDERS AND FACIAL RECONSTRUCTIVE SURGERY
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New Peptide Based Fluconazole Conjugates with Expanded Molecular Targets
PublikacjaInfections of Candida spp. etiology are frequently treated with azole drugs. Among azoles, the most widely used in the clinical scenario remains fluconazole (FLC). Promising results in treatment of dangerous, systemic Candida infections demonstrate the advantages of combined therapies carried out with combinations of at least two different antifungal agents. Here, we report five conjugates composed of covalently linked FLC and...
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Use of Sensory Analysis Methods to Evaluate the Odor of Food and Outside Air
PublikacjaSensory analysis is applied in many areas of daily life. It is used to carry out the sensory evaluation of foodstuffs or other products and to evaluate the properties of odors present in the environment. The authors attempt to summarize the knowledge on the classification and application of sensory analysis methods to evaluate the odor nuisance of air, which allows the identification of sensory impressions and determination of...
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Methods of Assessing Degradation of Supercapacitors by Using Various Measurement Techniques
PublikacjaThis article presents the qualitative analyses of the construction of supercapacitor samples. The analyses are based on the suggested thermographic measurements as well as the technique of testing the inherent noise of the investigated element. The indicated assessment methods have been referred to the currently used parameters for the qualitative evaluation of supercapacitors. The approach described in this paper, which introduces...
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Quaternion encryption methods for multimedia transmission, a survey of existing approaches
PublikacjaIn this paper we review quaternion encryption methods for multimedia transmission. We explain their weak and strong properties as well as suggest possible modifications. Our main focus is an algorithm QFC presented in paper by Dzwonkowski et al. (2015). All encryption methods, presented in this paper, use special properties of quaternions to perform rotations of data sequences in 3D space. Each method uses a common key generation...
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Depression as is Seen by Molecular Spectroscopy. Phospholipid- Protein Balance in Affective Disorders and Dementia
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublikacjaMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublikacjaThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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Study on Methods to Control Interstory Deflections
PublikacjaOne of the possibilities to prevent building pounding between two adjacent structures is to consider appropriate in-between separation distance. Another approach might be focused on controlling the relative displacements during seismic excitations. Although the majority of building codes around the world recommend the use of some equations of various distances between structures to avoid pounding; a lot of reports after earthquakes...
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Revision of Biological Methods for Determination of EDC Presence and Their Endocrine Potential
PublikacjaEndocrine-disrupting compounds (EDC) are chemicals responsible for disturbances in the hormonal balance of organisms. This group of chemicals includes both egzogenic and endogenic substances or their mixtures that impact functioning of natural hormones in organisms. In the available literature one can find information on the application of chromatographic and related techniques in the analysis of environmental samples for detection,...
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Passive Methods in Heat Transport
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Physical testing methods of materials
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Qualitative methods for market research
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Surrogate methods in system engineering
Kursy Online{mlang pl} Dyscyplina: Automatyka, Elektronika i Elektrotechnika Zajęcia fakultatywne dla doktorantów II roku Prowadzący: dr hab. inż. Adrian Bekasiewicz Liczba godzin: 15 h Forma zajęć: wykład {mlang} {mlang en} Discipline: control, electronic and electrical engineering Facultative course for 2nd year PhD students Academic teacher: dr hab. inż. Adrian Bekasiewicz Total hours of training: 15 teaching hours Course...