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Search results for: MOLECULAR-ORBITAL METHODS
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Molecular properties with dual basis set methods
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Current molecular methods for the detection of hepatitis B virus quasispecies
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Molecular interaction sensors: a new detector platform for separation methods
PublicationPotencjometria jest nową metodą detekcji dla chromatografii cieczowej (LC)i elektroforezy kapilarnej (CE). Zastosowanie potencjometrii dla chromatograficznych technik wynika z faktu, że sygnał z detektora jest zależny od stanu rozdzielenia analitów nad pokryciem sensora i od rodzaju eluentu. Rozdzielenie analitu powoduje zmiany potencjału, a zmiany te można zaklasyfikować jako potencjometryczne. Do opisu ilościowego potrzebny jest...
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublicationOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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The comparison of semiempirical and ab initio molecular modeling methods in activity and property evaluation of selected antimicrobial sulfonamides
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Analysis of spectral data by complementary methods. Inspection of the molecular complex in N,N-dimethylformamide - methanol mixtures
PublicationDane widmowe FTIR mieszanin N,N-dimetyloformamidu z metanolem poddano anlizie faktorowej oraz analizie metodą ważonych widm różnicowych. Przydatność obu metod analizy w odniesieniu do układów z wiązaniem wodorowym poddano krytycznej dyskusji. Stwierdzono obecność kompleksu molekularnego typu 1:1 w całym zakresie składów mieszanin. Forma tego kompleksu zależy jednak od składu roztworu. Postulowano występowanie słabych wiązań wodorowych...
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part I: studies in water
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part II: studies in the SDS micelle
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A comparative study of the molecular lipophilicity indices of vitamins A and E, and of some precursors of vitamin A, estimated by HPLC and by different computation methods
PublicationIndeksy lipofilowości witamin A i E oraz wybranych prekursorów witaminy A zostały obliczone na podstawie wyników badań z wykorzystaniem wysokosprawnej chromatografii cieczowej z odwróconym układem faz (RPHPLC) i kolumn chromatograficznych typu C-8 i C-18.Uzyskano doskonałe współczynniki korelacji (>0,9999) dla wyników uzyskanych dla tych dwóch typów kolumn chromatograficznych.
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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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Rozdział 6. Epidemiologia molekularna - nowe metody typowania diagnostycznego mikroorganizmów = Molecular epidemiology new methods for diagnostic typing of microorganismus
PublicationMolekularne metody diagnostyczne oparte o analizę kwasów nukleinowych dają nowe możliwości laboratoriom w szybkim wykrywaniu i różnicowaniu mikroorganizmów patogennych. W pracy przedstawiono panujące tendencje w zastosowaniach metod typowania genetycznego znaczących klinicznie mikroorganizmów w Europie, a także omówiono niektóre techniki stosowane w laboratoriach mikrobiologicznych, z uwzględnieniem ich zdolności aplikacyjnych,...
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Posttraumatic Orbital Emphysema: A Numerical Model
PublicationOrbital emphysema is a common symptom accompanying orbital fracture. The pathomechanism is still not recognized and the usually assumed cause, elevated pressure in the upper airways connected with sneezing or coughing, does not always contribute to the occurrence of this type of fracture. Observations based on the finite model (simulating blowout type fracture) of the deformations of the inferior orbital wall after a strike in...
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Static and dynamic modelling blow- out type trauma of orbital wall
PublicationAuthors of the paper present initial results of finite element analysis of a blow-out type trauma of orbital wall. The research is liked with laboratory tests for the Young’s modulus of bones evaluation. In the finite element analysis the neighbourhood of orbital wall is modelled by triangle thin shell finite elements. In the paper results of nonlinear static and transient dynamic analysis (including damping) are compared. The...
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Orbital blowout trauma occurring at the workplace – clinical, biomechanical and legal aspects
PublicationIntroduction and objective: Craniofacial injury at the workplace may lead to orbital blowout fractures. The aim of the study is the development of own numerical model of the eye orbit, assessment of the damage zones, and comparing them with clinical examinations. In addition, the current legal status of patients after injuries is presented Material and methods: In laboratory tests performed on bones collected from the upper and...
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A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
PublicationThe study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06-2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1-M), indicating stronger H-bonding interactions, while TEMPONE shows higher values,...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublicationThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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Tensile modulus of human orbital wall bones cut in sagittal and coronal planes
PublicationIn the current research, 68 specimens of orbital superior and/or medial walls taken from 33 human cadavers (12 females, 21 males) were subjected to uniaxial tension untill fracture. The samples were cut in the coronal (38 specimens) and sagittal (30 specimens) planes of the orbital wall. Apparent density (ρapp), tensile Young’s modulus (E-modulus) and ultimate tensile strength (UTS) were identified. Innovative test protocols were...
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu and Mn)
PublicationMagnetic polar materials feature an astonishing range of physical properties, such as magnetoelectric coupling, chiral spin textures, and related new spin topology physics. This is primarily attributable to their lack of space inversion symmetry in conjunction with unpaired electrons, potentially facilitating an asymmetric Dzyaloshinskii–Moriya (DM) exchange interaction supported by spin–orbital and electron–lattice coupling. However,...
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Tensile and flexural moduli for human orbital wall bones – comparative study
PublicationThe main aims of the current research were: (1) to analyze in detail the tensile modulus and ultimate tensile strength (UTS) of orbital wall bones separately for the left and right orbit of the same cadaver and (2) to compare the obtained results with a flexural modulus of the left and right orbit reported earlier by A. C. van Leeuwen et al. [14]. A set of 54 specimens of orbital superior and/or medial walls harvested from 16 human...
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Sophistication assessment of existing FEM models of orbital blowout trauma: Is models valuation justified?
PublicationAfter a thorough study of the work entitled “Development and validation of an optimized finite element model of the human orbit”, some doubts aroused concerning the sophistication assessment of the existing finite element method (FEM) models of orbital blow-out. Although the work was unquestionably innovative, and the results were not only fascinating but also invaluable, the authors stated that their model was the most sophisticated...
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Electron-impact ionization of fluoromethanes – Review of experiments and binary-encounter models
PublicationExperiments and recommended data on electron-impact ionization of methane and fluoromethanes (CH3F, CH2F2, CHF3, CF4) are reviewed and compared with binary-encounter models (Gryzinski’s, ´ Deutsch and Märk’s, and Kim and Rudd’s). A good agreement between recent experiments and the two latter classical-like models is shown. Kim and Rudd’s model (calculated presently in the restricted HartreeFock 6-31**G orbital basis) predicts well...
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Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublicationAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
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Nonlinear dynamic analysis of the pure “buckling” mechanism during blow-out trauma of the human orbit
PublicationConsidering the interplay between orbital bones and intraorbital soft tissues, commonly accepted patterns of the blow-out type of trauma within the human orbit require more thorough investigation to assess the minimal health-threatening impact value. Two different three-dimensional finite element method (FEM) models of the human orbital region were developed to simulate the pure “buckling” mechanism of orbital wall fracture in...
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Validation of Hydraulic Mechanism during Blowout Trauma of Human Orbit Depending on the Method of Load Application
PublicationThe more we know about mechanisms of the human orbital blowout type of trauma, the better we will be able to prevent them in the future. As long as the buckling mechanism’s veracity is not in doubt, the hydraulic mechanism is not based on equally strong premises. To investigate the correctness of the hydraulic mechanism’s theory, two different methods of implementation of the hydraulic load to the finite element method (FEM) model...
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Inner-shell fragmentation of molecules into neutral fragments in high-Rydberg states induced by soft X-ray excitation with pulsed-field ionization
PublicationIn the present communication, we will show the results of measurements probing the production of neutral high-Rydberg fragments at the K edges of the molecules containing oxygen and nitrogen atoms. The experiments were performed at the Gas Phase beamline of the Elettra synchrotron radiation laboratory (Trieste, Italy), exploiting a combined soft X-ray excitation with pulsed-field ionization and ion time-of-flight (TOF) spectrometry...
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Threshold photoelectron studies of isoxazole over the energy range 9.9-30 eV
PublicationThe threshold photoelectron spectrum of the isoxazole molecule, C3H3NO has been measured over the photon energy range 9.9-30 eV with the use of synchrotron radiation. In the 9.9-10.8 eV range, corresponding to photoionization from the highest occupied molecular orbital 3a"(π3), seven well resolved vibrational series have been observed and their modes are tentatively assigned. A strong adiabatic ionization, with an energy of 11.132...
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The experience of movement in orbital space architecture: A narrative of weightlessness
PublicationBased upon a combination of architectural theories, the knowledge of space environment, and psychology of isolated and confined environments, this qualitative research aims to study orbital space settlement in a way to get the built space congenial to the human experience of movement. In this sense, sensors, self-propulsion or mechanical actuators, the inhabitant’s mental and visual capacity for movement, as well as the represented...
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The experience of movement in orbital space architecture: A narrative of weightlessness
PublicationBased upon a combination of architectural theories, the knowledge of space environment, and psychology of isolated and confined environments, this qualitative research aims to study orbital space settlement in a way to get the built space congenial to the human experience of movement. In this sense, sensors, self-propulsion or mechanical actuators, the inhabitant’s mental and visual capacity for movement, as well as the represented...
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Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline
PublicationThe electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π–π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π–π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47,...
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Superconductivity–Electron Count Relationship in Heusler Phases─the Case of LiPd2Si
PublicationWe report superconductivity in the full Heusler compound LiPd2Si (space group Fm3̅m, No. 225) at a critical temperature of Tc = 1.3 K and a normalized heat capacity jump at Tc, ΔC/γTc = 1.1. The low-temperature isothermal magnetization curves imply type-I superconductivity, as previously observed in LiPd2Ge. We show, based on density functional theory calculations and using the molecular orbital theory approach, that while LiPd2Si...
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Implant system for treatment of the orbital floor defects of blowout fractures in the maxillofacial region using polypropylene yarn and bioactive bone cement
PublicationFractures in the craniofacial region are a serious problem in terms of treatment. The most reasonable solution is the use of individual implants dedicated to a specific patient. The aim of this study was to develop the implant system specifically for treatment of the orbital floor defects of blowout fractures of maxillofacial region, using polypropylene yarn and bone cement. Three types of bone cement were used to fix the polypropylene...
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Destruction of shell structures under the dynamic load on the human skull trauma basis
PublicationThe main aim of this work is to investigate patterns of potential orbital bone fractures due to mechanical injuries. The solution of the main problem is followed by analysis of several testing examples having straight correlation with civil engineering structures, in which materials of wide range of stiffness are applied. To solve the main problem, the three-dimensional finite element method (FEM) model of the orbital region has...
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Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
PublicationThe electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT +HIA, and DFT+ED). The influence of the electron correlations and the spin-orbit coupling on the magnetic properties has been examined. The DFT+U method predicts both atoms to carry local magnetic moments (spin and orbital) contrary to a nonmagnetic...
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Effect of copper and silver modification of NH2-MIL-125(Ti) on the photoreduction of carbon dioxide to formic acid over this framework under visible-light irradiation
PublicationCu and Ag enhance the photocatalytic activities of metal–organic frameworks (MOFs) toward CO2 conversion because of their CO2 adsorption capacities and effects on the lowest unoccupied molecular orbital (LUMO) overpotentials of MOFs. However, to date, targeted introduction of metals into MOFs to achieve visible (Vis)- light-active photocatalysts for CO2 photoconversion has not been realized. Herein, a series of aminefunctionalized...
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Satellite Laser Ranging technique as a tool for the determination of the Schwarzschild, de Sitter and Lense-Thirring effects
PublicationSatellite Laser Ranging (SLR) is a modern technique used in various research areas and applications related to geodesy and geodynamics. It is commonly used for tasks such as establishing the International Terrestrial Reference Frame (ITRF), monitoring Earth Orientation Parameters (EOP), determining the geocenter, measuring fundamental physical constants, calibrating microwave tracking techniques, conducting time transfer experiments,...
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Development of an orbital shaker-assisted fatty acid-based switchable solvent microextraction procedure for rapid and green extraction of amoxicillin from complex matrices: Central composite design
PublicationIn this study, a cheap, fast and simple orbital shaker-assisted fatty acid-based switchable solvent microextraction (OS-FASS-ME) procedure was developed for the extraction of amoxicillin (AMOX) in dairy products, pharmaceutical samples and wastewater prior to its spectrophotometric analysis. Fatty acid-based switchable solvents were investigated for extracting AMOX. The key factors of the OS-FASS-ME procedure were optimized using...
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Magnetic hydrophobic deep eutectic solvents for orbital shaker-assisted dispersive liquid-liquid microextraction (MAGDES-OS-DLLME) - determination of nickel and copper in food and water samples by FAAS
PublicationIn this work, a cheap and widely applicable dispersive liquid-liquid microextraction (DLLME) method was developed for the extraction of Ni(II) and Cu(II) from water and food samples and analysis using flame atomic absorption spectrometry. DLLME was assisted by orbital shaker, while ferrofluid as an extractant was based on deep eutectic solvent (DES). This ferrofluid was made of hydrophobic DES (hDES), composed of lauric acid and...
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Niebezpieczeństwo ukryte w żywności-aminy biogenne. Cz. II. Metody oznaczania i wyzwania.
PublicationZe względu na aktywność biologiczną amin biogennych ich oznaczanie zarówno jakościowe, jak i ilościowe w żywności ma istotne znaczenie w celu zapewnienia ochrony zdrowia i życia ludzkiego. Obecnie do monitoringu amin biogennych w żywności najczęściej wykorzystuje się: wysokosprawną chromatografię cieczową (HPLC), chromatografię cienkowarstwową (TLC) oraz absorpcyjną spektrofotometrię cząsteczkową. Są to jednak techniki czasochłonne,...
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R&D of satellite pumps and motors with small geometrical displacement supplied with oil and non-flammable liquids
PublicationThe newest construction of satellite motors and self-suction satellite pumps with small geometrical displacement have been described in this article. The characteristics of volumetric and total efficiency of one satellite motor, selected from the series, supplied with oil have been presented. These characteristics have been compared with the orbital motors' characteristics. The remaining specifications of these motors were also...
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Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes
PublicationThis work describes a series of iron(II) phosphanylphosphido complexes. These compounds were obtained by reacting lithiated diphosphanes R2PP(SiMe3)Li (R = t-Bu, i-Pr) with an iron(II) β-diketiminate complex, [LFe(μ2-Cl)2Li(DME)2] (1), where DME = 1,2-dimethoxyethane and L = Dippnacnac (β-diketiminate). While the reaction of 1 with t-Bu2PP(SiMe3)Li yields [LFe(η1-Me3SiPPt- Bu2)] (2), that of 1 with equimolar amounts of i-Pr2PP(SiMe3)Li,...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublicationThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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Numerical and Clinical Analysis of an Eyeball Injuries under Direc Impact
PublicationObjectives: The objective of this study was to develop a numerical model of the eyeball and orbit to simulate a blunt injury to the eyeball leading to its rupture, as well as to conduct a comparative analysis of the results obtained using the finite element method against the clinical material concerning patients who had suffered an eyeball rupture due to a blunt force trauma. Material and Methods: Using available sclera biometric and...
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Reaction of aniline with ammonium persulphate and concentrated hydrochloric acid: Experimental and DFT studies
PublicationIn this paper, the reaction of aniline with ammonium persulphate and concentrated HCl was studied. As a result of our experimental studies, 2,4,6-trichlorophenylamine was identified as the main product. This shows that a high concentration of HCl does not favour oxidative polymerisation of phenylamine, even though the ammonium persulphate/HCl system is widely used in polyaniline synthesis. On the basis of the experimental data...
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Excited states of isoxazole molecules studied by electron energy-loss spectroscopy
PublicationElectron energy-loss spectra were measured in isoxazole in the excitation energy range 3.5−10 eV to investigate the valence excited states. Spectra recorded at different scattering conditions enabled the identification of the singlet and triplet states and the determination of their vertical excitation energies. The two lowest energy triplet bands, ππ* 13A' and ππ* 23A' at 4.20 and 5.30 eV, respectively show vibrational progressions....
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Magnetic field effects in dye-sensitized solar cells controlled by different cell architecture
PublicationThe charge recombination and exciton dissociation are generally recognized as the basic electronic processes limiting the efficiency of photovoltaic devices. In this work, we propose a detailed mechanism of photocurrent generation in dye-sensitized solar cells (DSSCs) examined by magnetic field effect (MFE) technique. Here we demonstrate that the magnitude of the MFE on photocurrent in DSSCs can be controlled by the radius and...
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Electron attachment to representative cations composing ionic liquids
PublicationUsing ab initio electronic structure methods with flexible atomic orbital basis sets, we investigated the electronic structure and stability of reduction products of selected representative cations (C+) constituting ionic liquids. We found that an electron attachment to such cations leads to the neutral radicals, whereas a subsequent attachment of another (i.e., excess) electron leads to adiabatically stable anions only in two...
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Spin-Resolved Band Structure of Hoffman Clathrate [Fe(pz)2Pt(CN)4] as an Essential Tool to Predict Optical Spectra of Metal–Organic Frameworks
PublicationParamount spin-crossover properties of the 3D-Hoffman metalorganic framework (MOF) [Fe(pz)2Pt(CN)4] are generally described on the basis of the ligand field theory, which provides adequate insight into theoretical and simulation analysis of spintronic complexes. However, the ligand field approximation does not take into account the 3D periodicity of the actual complex lattice and surface effects and therefore cannot predict a full-scale...
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RuAl6—An Endohedral Aluminide Superconductor
PublicationSuperconductivity is reported in an endohedral aluminide compound, RuAl6, with Tc = 1.21 K. The normalized heat capacity jump at Tc, ΔC/γTc = 1.58, confirms bulk superconductivity. The Ginzburg–Landau parameter of κ = 9.5 shows that RuAl6 is a type-II superconductor. Electronic structure calculations for RuAl6 are explored in comparison to its structural analogue ReAl6 (Tc = 0.74 K). The stability of the phases is discussed in...