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Search results for: POSITRON–MOLECULE SCATTERING
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The crystal structure of (1RS,4RS,5RS,6SR)-5-cyano-5-nitro-6-phenyl-bicyclo[2.2.1]hept-2-ene
PublicationStructure of nitronorbornene derivative C14H12N2O2 synthesized in the reaction of cyclopentadiene with E-2-phenyl-1-cyano-1-nitroethene was determined by single crystal X-ray diffraction analysis. It was found that in analyzed molecule the nitro group is in endo-position whereas phenyl group have exo-ori-entation.
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Obrazowanie parametryczne w badaniach mózgu metodami MRI/PET
PublicationCelem tej monografii jest przedstawienie technik obrazowania metodami tomografii rezonansu magnetycznego (MRI - Magnetic Resonance Imaging) i pozytonowej tomografii emisyjnej (PET - Positron Emission Tomography) w kontekście badań dynamicznych mózgu, szczególnie w zakresie syntezy obrazów parametrycznych opisujących jakościowo lub ilościowo przepływ mózgowy. Obrazowanie parametryczne określa technikę syntezy obrazów na podstawie...
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Special techniques and future perspectives: Simultaneous macro- and micro-electrode recordings
PublicationThere are many approaches to studying the inner workings of the brain and its highly interconnected circuits. One can look at the global activity in different brain structures using non-invasive technologies like positron emission tomography (PET) or functional magnetic resonance imaging (fMRI), which measure physiological changes, e.g. in the glucose uptake or blood flow. These can be very effectively used to localize active patches...
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Limitations of WSSUS modeling of stationary underwater acoustic communication channel
PublicationPerformances of underwater acoustic communication (UAC) systems are strongly related to specific propagation conditions of the underwater channel. Due to their large variability, there is a need for adaptive matching of the UAC systems signaling to the transmission properties of the channel. This requires a knowledge of instantaneous channel characteristics, in terms of the specific parameters of stochastic models. The wide-sense...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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An Analysis of Periodic Arrangements of Cylindrical Objects of Arbitrary Convex Cross Sections with the Use of Field Matching Method
PublicationA problem of electromagnetic wave scattering from multilayered frequency selective surfaces is presented. Each surface is composed of periodically arranged cylindrical posts of arbitrary convex cross-section. The method of analysis is based on the direct field matching technique for a single cell, and the transmission matrix method with the lattice sums technique for periodic arrangement of scatterers.
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Two-particle entropy and structural ordering in liquid water
PublicationEntropies of simple point charge (SPC) water were calculated over the temperature range 278-363 K using the two-particle correlation function approximation. Then, the total two-particle contribution to the entropy of the system was divided into three parts, which we call translational, configurational, and orientational. The configurational term describes the contribution to entropy, which originates from spatial distribution of...
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Potential energy curves, transition and permanent dipole moments of KRb
PublicationWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
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Investigation of sensing mechanism of Nasicon electrocatalytic sensors in nitrogen dioxide and ammonia
PublicationIn this paper a sensing mechanism of Nasicon electrocatalytic sensor in nitrogen dioxide and ammonia is investigated. Both gases are environmentally hazardous and contain nitrogen atom in the molecule. However, it seems that their sensing mechanism in electrocatalytic sensor could be totally different. Namely, the maximum sensitivity for each gas was obtained at different temperatures. Also, different auxiliary layers are formed...
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Properties of ordered titanium templates covered with Au thin films for SERS applications
PublicationtCurrently, roughened metal nanostructures are widely studied as highly sensitive Raman scattering sub-strates that show application potential in biochemistry, food safety or medical diagnostic. In this workthe structural properties and the enhancement effect due to surface enhanced Raman scattering (SERS) ofhighly ordered nano-patterned titanium templates covered with thin (5–20 nm) gold films are reported.The templates are formed...
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Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publicationabstract = { The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of $^{12}$C$_2$^-$ ($^2 \Sigma_g^+$) with H$_2$ ($^1 \Sigma_g^+$) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are...
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Modified Peptide Molecules As Potential Modulators of Shelterin Protein Functions; TRF1
PublicationIn this work, we present studies on relatively new and still not well-explored potential anticancer targets which are shelterin proteins, in particular the TRF1 protein can be blocked by in silico designed "peptidomimetic" molecules. TRF1 interacts directly with the TIN2 protein, and this protein-protein interaction is crucial for the proper functioning of telomere, which could be blocked by our novel modified peptide molecules....
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Symmetrical and unsymmetrical diphosphanes with diversified alkyl, aryl and amino substituents
PublicationWe present the comprehensive study of diphosphanes with diversified substituents regarding their syntheses, structures, and properties. To this end, we have synthesized a series of novel unsymmetrical alkyl, aryl and amino-substituted diphosphanes of the general formula R1R2P-PR3R4 (where R1, R2, R3, R4 = tBu, Ph, Et2N or iPr2N) via salt metathesis reactionof halophosphanes with metal phosphides in high yield. We vastly expanded...
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Application of nonmetallic frustrated cations in the activation of small molecules
PublicationThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Studies on formation and percolation in ionic liquids/TX-100/water microemulsions
PublicationTernary microemulsion systems of H2O/Triton X-100/[BMIM][Tf2N], and H2O/Triton X-100/[BMIM][PF6] were prepared, compared and characterized for phase behavior for different water/surfactant ratios, at 25 °C. It was found that a change of an anion structure in the ionic liquids determines the total monophasic area of the systems. A liquid crystalline mesophase was detected in H2O/Triton X-100/[BMIM][PF6]. The microemulsion domains...
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Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
PublicationSum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra...
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Simplified Approach for Broadband RF Testing of Low Loss Magneto-Dielectric Samples
PublicationIn this paper, an attractive measurement techniqueis proposed to retrieve the broadband permittivity and permeabil-ity of the magneto-dielectric materials. The proposed techniqueis quite novel which mitigates the major problems associatedwith the conventional broadband RF material characterizationtechniques such as numerical instability and phase uncertaintywhen the length of the sample exceeds...
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Colored Tattoo Ink Screening Method with Optical Tissue Phantoms and Raman Spectroscopy
PublicationDue to the increasing popularity of tattoos among the general population, to ensure their safety and quality, there is a need to develop reliable and rapid methods for the analysis of the composition of tattoo inks, both in the ink itself and in already existing tattoos. This paper presents the possibility of using Raman spectroscopy to examine tattoo inks in biological materials. We have developed optical tissue phantoms mimicking...
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Nonreciprocal properties of elliptical ferrite coupled line junction
PublicationIn this paper the nonreciprocal properties of el-liptical ferrite coupled line (EFCL) junction are examined. In the analysis the technique combining spectral-domain approach (SDA) with coupled-mode method (CMM) is applied. The nu-merical results concerning gyromagnetic coupling coefficient of ferrite coupled lines and scattering matrix of EFCL junction are presented. The obtained results are validated with the use of commercial...
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublicationCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublicationThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures
PublicationDeep eutectic solvents have quickly attracted the attention of researchers because they better meet the requirements of green chemistry and thus have the potential to replace conventional hazardous organic solvents in some areas. To better understand the nature of these mixtures, as well as expand the possibilities of their use in different industries, a detailed examination of their physical properties, such as density, viscosity,...
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GRAPHENE IN GAS CHEMIRESISTORS
PublicationGraphene has a range of unique physical properties which could be exploited in gas sensing. Every atom of graphene may be considered as a surface atom, able to interact even with single molecule of the target gas or vapour species resulting in the ultrasensitive sensor response. In this paper the potential of graphene as a nanomaterial for fabricating chemiresistors was described. Recent development in graphene sensors was considered...
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Monte-Carlo Modeling of Optical Sensors for Postoperative Free Flap Monitoring
PublicationThis work aims to develop a numerical tissue model and implement software to simulate photon propagation using the Monte Carlo method to determine design guidelines for a physical measurement system. C++ was used for the simulation program, and Python as a programming environment to create an interface that allows the user to customize individual simulation elements, allowing for increased accuracy and flexibility when simulating...
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Monte-Carlo Modeling of Optical Sensors for Postoperative Free Flap Monitoring
PublicationThis work aims to develop a numerical tissue model and implement software to simulate photon propagation using the Monte Carlo method to determine design guidelines for a physical measurement system. C++ was used for the simulation program, and Python as a programming environment to create an interface that allows the user to customize individual simulation elements, allowing for increased accuracy and flexibility when simulating...
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Low energy electron mass stopping power in H2
PublicationWe present experimental mass stopping powers of electrons in gaseous H2 obtained with a newly developed electron time-of-flight spectrometer, for the incident electron energy range of 10eV to 25eV. In our procedure the average energy loss is derived from our conversion of measured electron time-of-flight spectra into equivalent electron energy loss spectra so as to obtain the values of mass stopping power for electron scattering...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublicationRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Absence of superconductivity in fluorine-doped neptunium pnictide NpFeAsO
PublicationX-ray diffraction, specific heat, magnetic susceptibility and inelastic x-ray scattering measurements on the transurarium oxypnictides NpFeAsO and NpFeAsO0.85F0.15 are presented. No superconductivity down to 2 K was observed upon fluorine doping, contrary to the structurally analogous rare-earth pnictides. No modification of the phonon density of states was observed upon doping with fluorine. We discuss our results in light of...
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Zero-Pole Electromagnetic Optimization
PublicationA fast technique for the full-wave optimization of transmission or reflection properties of general linear timeinvariant high-frequency components is proposed. The method is based on the zeros and poles of the rational function representing the scattering parameters of the device being designed and it is the generalization of the technique developed for the design by optimization of microwave filters. The performance of the proposed...
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Analysis and characterization of coordination compounds by resonance Raman spectroscopy
PublicationResonance Raman spectroscopy has become a powerful tool to study excited-state geometries, excited-state charge distributions and photoinduced reaction dynamics in coordination compounds. Due to their rich photophysical properties coordination compounds are utilized for a variety of applications ranging from DNA sensing to photocatalysis. This review features recent applications of various resonance Raman scattering techniques...
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Azo and azoxythiacrown ethers: synthesis and properties
PublicationA series of 16- and 18-membered azo- and azoxythiacrown ethers have been synthesized by reductive macrocyclization of the respective bis(nitrophenoxy)oxaalkanes. The aromatic residues located in the polyether region of the molecule were introduced to macrocyclic skeletons and their affinities toward different groups of metal cations in ion-selective electrodes were described. X-ray structures for one dinitropodand and one azoxybenzothiacrown...
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Hydrogen migration observed in fragmentation of the pyridine molecules in collisions with the H+, H2+, He+and He++cations
PublicationThe hydrogen atom migration preceding fragmentation of the pyridine molecules by the H+, H2+, He+ and He++ collisions has been investigated in the 5-2000 eV energy range. The pyridine molecule structure is lacking of the NH group, thus formation of the NH radicals is an evidence of the H atom relocation prior to the cation-induced fragmentation. The NH(A3Π) fragmentation yields measured by detecting its A3Π→X3Σ− fluorescence show...
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Transiluminacyjne monitorowanie stanu przestrzeni podpajęczynówkowej
PublicationTransiluminacja tkanek ludzkiego ciała w celach diagnostycznych jest stosowana od ponad stu lat. Metoda transiluminacji w bliskiej podczerwieni z rozpraszaniem zwrotnym (NIRT-BSS) umożliwia ciągłe, bezinwazyjne monitorowanie zmian szerokości przestrzeni podpajęczynówkowej, które może być cennym narzędziem w ocenie zagrożenia obrzękiem mózgu. W rozprawie przedstawiono optyczny model rozchodzenia się promieniowania podczerwonego...
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Coherent-wave Monte Carlo method for simulating light propagation in tissue
PublicationSimulating propagation and scattering of coherent light in turbid media, such as biological tissues, is a complex problem. Numerical methods for solving Helmholtz or wave equation (e.g. finite-difference or finite-element methods) require large amount of computer memory and long computation time. This makes them impractical for simulating laser beam propagation into deep layers of tissue. Other group of methods, based on radiative...
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Surface active fatty acid ILs: Influence of the hydrophobic tail and/or theimidazolium hydroxyl functionalization on aggregates formation
PublicationNine structurally-related fatty acid ionic liquids have been prepared and their thermal behavior as well as their ability to self-assemble in water has been investigated. The thermal properties were studied by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC), while the aggregation behavior was analyzed by tensiometry, isothermal titration calorimetry (ITC), conductometry, dynamic light scattering (DLS),...
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Zero-Pole Space Mapping for CAD of Filters
PublicationIn this paper, we propose a new space-mapping technique tailored to the CAD of microwave filters. The goal of space mapping is to achieve a satisfactory design with the minimal number of fine model evaluations. In our approach, the filter is represented by a rational function. To quickly align the coarse and fine models, and to speed up the direct optimization of the coarse model, we propose matching the zeros and poles of a rational...
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Identification of Optocoupler Devices with RTS Noise
PublicationThe results of noise measurements in low frequency range for CNY 17 type optocouplers are presented. The research were carried out on devices with different values of Current Transfer Ratio (CTR). The methods for identification of Random Telegraph Signal (RTS) in noise signal of optocouplers were proposed. It was found that the Noise Scattering Pattern method (NSP method) enables to identify RTS noise as non-Gaussian component...
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Communication Model Order Reduction in Hybrid Methods Involving Generalized Impedance Matrix
PublicationA novel strategy for the efficient analysis of frequency-domain scattering electromagnetic problems in open and closed domains is presented. A fully automatic model-order reduction technique, called the enhanced reduced-basis method, is applied to increase the efficiency of the hybrid approach, which combines the finite-element and mode-matching methods. Numerical tests show that the proposed algorithm yields reliable and highly...
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Alternative method for the synthesis of imidazo[5,1-f][1,2,4]triazin-4(3H)-one—a substrate for the preparation of phosphodiesterase (5) inhibitors
PublicationImidazo[5,1-f][1,2,4]triazin-4(3H)-ones, as isosteres of purine, are of interest for pharmaceutical research as potential substrates for the synthesis of cGMP-PDE5 inhibitors. We present a novel, alternative method for the synthesis of imidazotriazinones, that differs from the previously reported ones with respect to the method of construction of the triazinone ring in the molecule. The key step in our approach is condensation...
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A Cu/Zn heterometallic complex with solvent-binding cavity, catalytic activity for the oxidation of 1-phenylethanol and unusual magnetic properties
PublicationMononuclear and polymeric complexes of zinc(II) and copper(II) have been synthesized using two isomers of the hemi-salen ligand with a different mutual orientation of donor atoms. The heterometallic Cu/Zn metallocycle features a catalytic niche filled with the molecule of water and molecules of methanol. This unusual compound exhibits both pronounced catalytic activity in the reaction of oxidation of a secondary alcohol to ketone...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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pH-Responsive Drug Delivery Nanoplatforms as Smart Carriers of Unsymmetrical Bisacridines for Targeted Cancer Therapy
PublicationSelective therapy and controlled drug release at an intracellular level remain key challenges for effective cancer treatment. Here, we employed folic acid (FA) as a self-navigating molecule in nanoconjugates containing quantum dots (QDs) and β-cyclodextrin (β-CD) for the delivery of antitumor unsymmetrical bisacridine compound (C-2028) to lung and prostate cancers as well as normal cells. The bisacridine derivative can form the...
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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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A study of the electronic states of pyrimidine by electron energy loss spectroscopy
PublicationThe electron energy loss spectra were measured in pyrimidine at the constant electron residual energy varied from 15 meV to 10 eV and in the scattering angle range 0–180°. The spectra were analysed applying an iteration fitting procedure to resolve the energy loss bands corresponding to excitation of the electronic states of pyrimidine. The vertical excitation energies of the singlet states of pyrimidine and of a number of the...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublicationWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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Reactivity of triphosphinoboranes towards H3B·SMe2: access to derivatives of boraphosphacycloalkanes with diverse substituents
PublicationTriphosphinoboranes activated the B–H bond in the BH3 molecule without any catalysts at room temperature. Hydroboration reactions led to boraphosphacyloalkanes with diverse structures. The outcomes of reactions depend on the size of the phosphanyl substituent on the boron atom of the parent triphosphinoborane, where derivatives of boraphosphacyclobutane and boraphosphacyclohexane were obtained. Furthermore, the precursor of triphosphinoboranes,...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublicationAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Accuracy of the discrete Green's function computations
PublicationThis paper discusses the accuracy of the discrete Green's function (DGF) computations. Recently closed-form expression of the DGF and its efficient numerical implementation were presented which facilitate the DGF applications in FDTD simulations of radiation and scattering problems. By carefully comparing the DGF results to those of the FDTD simulation, one can make conclusions about the range of the applicability of the DGF for...