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Search results for: resonance%20raman
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Resonance Raman Study on Carbon Nanotubes Formation
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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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MAGNETIC RESONANCE IN CHEMISTRY
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Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublicationThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Resonance-Raman spectro-electrochemistry of intermediates in molecular artificial photosynthesis of bimetallic complexes
PublicationThe sequential order of photoinduced charge transfer processes and accompanying structure changes were analyzed by UV-vis and resonance-Raman spectroscopy of intermediates of a Ru(II) based photocatalytic hydrogen evolving system obtained by electrochemical reduction.
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublicationThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Magnetic Resonance
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Stochastic resonance in measurements
PublicationNoise is usually associated with the negative phenomenon, hampering the measurements data and their analysis. This view has been broken in the '80s when the phenomenon of stochastic resonance (Stochastic Resonance - SR) was discovered. It is a phenomenon that occurs in nonlinear dynamic measurement systems when the selected input noise can optimize system performance. SR became a way to improve efficiency of weak signals detection....
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Grating resonances as an alternative to plasmon resonances in nanophotonics applications
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublicationThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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On ship roll resonance frequency
PublicationThe paper deals with the problem of modeling of rolling motion under a variety of excitation parameters. Special emphasis is put on the analysis and prediction of the frequency of the resonant mode of rolling, since it is often an essential issue in terms of motion of a ship related to her safety against capsizing or excessive amplitudes of roll. The research is performed for both free rolling and excited rolling and it is based...
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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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Bipartite correlations in quantum resonance states
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Resonance problems in UHV transmission lines
PublicationThe paper presents resonance phenomena observed in 400 kV transmission lines in the Polish power system. Two events are analysed, when shunt reactors used for reactive power compensation, caused overvoltages and overcurrent protection tripping as a result of resonance. An oscillographic fault recordings from protection devices are compared to time domain simulation results. The obtained simulation results match fault recordings,...
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Magnetic Resonance Insights
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Magnetic Resonance in Solids
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MAGNETIC RESONANCE IN MEDICINE
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APPLIED MAGNETIC RESONANCE
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First detection of spectral resonance structures of the ionospheric Alfvén resonance in ULF/ELF magnetic field recorded at Suwałki, Poland
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CONCEPTS IN MAGNETIC RESONANCE PART B-MAGNETIC RESONANCE ENGINEERING
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Electron magnetic resonance study of the Ni47Co3Mn35.5In14.5 ribbons
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Investigations of resonance effects during silo flow.
PublicationOmówiono problem efektów rezonansowych podczas przepływu materiału sypkiego w silosie. Wykonano badania doświadczalne w dużych i małych silosach. Obliczenia MES wykonano dla płaskiego stanu odkształcenia. Zachowanie materiału sypkiego było modelowane mikropolarnym sprężysto-plastycznym prawem wg Mh hausa. W obliczeniach uwzględniono wpływ ścian. Wyniki numeryczne porównano z doświadczeniami w dużych i małych silosach.
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Nanodiamonds Doped with Manganese for Applications in Magnetic Resonance Imaging
PublicationNanodiamonds (NDs) are emerging with great potential in biomedical applications like biomarking through fluorescence and magnetic resonance imaging (MRI), targeted drug delivery, and cancer therapy. The magnetic and optical properties of NDs could be tuned by selective doping. Therefore, we report multifunctional manganese-incorporated NDs (Mn-NDs) fabricated by Mn ion implantation. The fluorescent properties of Mn-NDs were tuned...
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Shape resonance of the ethylene anion stabilized in a molecular trap
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Electron Paramagnetic Resonance Spectroscopy and Forward Recoil Spectrometry
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Determination of resonances by the optimized spectral approach
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Resonances and Dissociative Electron Attachment in HNCO
PublicationIn a combined experimental and theoretical study, we probe the dissociative electron attachment in isocyanic acid HNCO. The experimental absolute cross section for the NCO− fragment shows a sharp onset and fine structures near the threshold. The autoionizing state responsible for the dissociative attachment is found in both the R-matrix calculation and using analytic continuation in the coupling constant. The involved A' resonance...
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CONCEPTS IN MAGNETIC RESONANCE PART A
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Magnetic Resonance in Medical Sciences
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Topics in Magnetic Resonance Imaging
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Resonance-Journal of Science Education
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JOURNAL OF MAGNETIC RESONANCE IMAGING
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JOURNAL OF CARDIOVASCULAR MAGNETIC RESONANCE
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Doubly Excited Resonance States of Helium Atom: Complex Entropies
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Optical method for verification of homogeneity of phantoms for calibration of magnetic resonance
PublicationThe primary purpose of this study was to develop a laboratory photonic set-up for characterisation of homogeneity of gel phantoms for calibration of magnetic resonance. In this system, optical coherence tomography allows the detection of micro- and macroscopic heterogeneities of a structure. The set-up was used to perform measurements of agar and agar-carrageenan gels, which are the basis for more complex phantoms for magnetic...
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Monotone iterative method for first-order differential equations at resonance
PublicationThis paper concerns the application of the monotone iterative technique for first-order differential equations involving Stieltjes integrals conditions. We discuss such problems at resonance when the measure in the Stieltjes integral is positive and also when this measure changes the sign. Sufficient conditions which guarantee the existence of extremal, unique and quasi-solutions are given. Three examples illustrate the results.
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Resonance in Rectangular Microstrip Structure Loaded with a Pseudochiral Medium Layer
PublicationA rectangular microstrip structure with multilayer substrate containing dielectric and pseudochiral medium layers is studied in this paper. The effect of Omega medium layer location in the substrate and its thickness on the complex resonant frequency of the rectangular microstrip structure is investigated.
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Design and modeling of the piezoelectric motor based on three resonance actuators
PublicationThis paper describes a piezoelectric motor which combines advantages from two existing piezoelectric motors topologies. The research work presents the design, simulations and measurements of the piezoelectric motor with three rotation-mode actuators. The aim of the project was to obtain the high speed piezoelectric motor. Other advantages of this conception are blocking torque, short response times, the ability to work in a hostile...
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Experimental and theoretical studies of resonance effects during silo flow.
PublicationPrzedstawiono badania nad rezonansowymi efektami dynamicznymi podczas przepływów silosowych. Wpływ rezonansu na wielkość naporu był analizowany przy pomocy badań doświadczalnych i obliczeń MES na bazie prawa mikropolarnego sprężysto-plastycznego. Doświadczenia wykonano w silosie o przekroju okrągłym i prostokątnym. Zaproponowano efektywną metodę redukcji efektów dynamicznych.
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Prevention of resonance oscillations in gear mechanisms using non-circular gears
PublicationOne of the main disadvantages of gear mechanisms is the occurrence of noise and vibrations. This study investigated the applicability of non-circular gears for preventing resonance oscillations in gear mechanisms. The influence of a small deviation of the gear centrodes from the nominal circles on kinematic and oscillatory characteristics was analysed. It was shown that a larger deviation results in a smaller resonance amplitude...
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Thermo-resonance analysis of an excited graphene sheet using a new approach
PublicationForced vibration of graphene nanoplate based on a refined plate theory in conjunction with higher-order nonlocal strain gradient theory in the thermal environment has been investigated. Regarding the higher-order nonlocal strain gradient theory, both stress nonlocality and size-dependent effects are taken into account, so the equilibrium equations which are governing on the graphene sheet have been formulated by the theory....
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Mixture Model Based Efficient Method for Magnetic Resonance Spectra Quantification
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Strategies for optimizing the phase correction algorithms in Nuclear Magnetic Resonance spectroscopy
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Time domain model of the resonance-based electromagnetic pulses emission system
PublicationIn the literature, the emission properties of the electromagnetic field pulse systems based on high voltage antennas (HVR) have been widely described. In order to increase the emission efficiency by extending duration and increasing amplitude of the impulse it is possible to use a resonance system tuned to the parameters of the signal shaped in the pulse forming circuit. The synthesis of a time-domain simulation model of a complex...
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Electrochemically directed biofunctionalization of a lossy-mode resonance optical fiber sensor
PublicationIn this work, we present a direct electrochemical biofunctionalization of an indium-tin-oxide-coated lossy-mode resonance optical fiber sensor. The functionalization using a biotin derivative was performed by cyclic voltammetry in a 10 mM biotin hydrazide solution. All stages of the experiment were simultaneously verified with optical and electrochemical techniques. Performed measurements indicate the presence of a poly-biotin...
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Decomposition of halogenated nucleobases by surface plasmon resonance excitation of gold nanoparticles
PublicationHalogenated uracil derivatives are of great interest in modern cancer therapy, either as chemotherapeutics or radiosensitisers depending on their halogen atom. This work applies UV-Vis spectroscopy to study the radiation damage of uracil, 5-bromouracil and 5- uorouracil dissolved in water in the presence of gold nanoparticles upon irradiation with an Nd:YAG ns-pulsed laser operating at 532nm at dierent uences. Gold nanoparticles...
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Analytical Modelling of the Multicell Piezoelectric Motor Based on Three Resonance Actuators
PublicationThis paper presents analytical model of the multicell piezoelectric motor. The results, obtained in the field of piezoelectric motors, have pointed out that these motors have potentially high possibilities in the future of special applications. The studied multicell piezoelectric motor have a stator using three rotating mode actuators. A theoretical analysis of operating principle of the rotating mode motor has been described....