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Search results for: charge transfer
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High pressure effect on charge transfer transition in Y2O2S:Eu3+
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Charge transfer and formation of complexes in the He+ collisions with the furan molecules
PublicationCharge transfer and formation of the collision complexes have been studied experimentally in fragmentation of the furan molecules in collisions with He+ cations. The excited atomic and diatomic fragments of furan have been identified using collision-induced luminescence spectroscopy. Charge transfer ionization of the furan molecules has been observed in production of helium atoms in the excited 1s4d 1D2, 3D1,2,3 states. The fragmentation...
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Fast method for the determination of the charge transfer coefficient of an electrode reaction
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Reversible electron charge transfer in single-wall carbon nanotubes
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Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublicationPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
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Increasing the conductivity of V2O5-TeO2 glass by crystallization: structure and charge transfer studies
PublicationIn the present paper, V 2 O 5 -TeO 2 glass was prepared by the melt-quenching technique. Crystallization of glass with a vanadium content higher than 35%mol results in an increase in electrical conductivity by a few orders of magnitude and a decrease in activation energy from ~0.40 to ~0.12 eV. In this work, a critical review of existing charge transfer models was presented on the example of V 2 O 5 -TeO 2 glass and glass–ceramics....
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Increasing the conductivity of V2O5 -TeO2 glass by crystallization: structure and charge transfer studies
PublicationIn the present paper, V2O5-TeO2 glass...
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Interfacial Charge Transfer Complexes in TiO2-Enediol Hybrids Synthesized by Sol–Gel
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Electroabsorption study of metal-to-ligand charge transfer in an organic complex of iridium (III).
PublicationW pracy zmierzono i zinterpretowano widmo elektroabsorpcji (EA) próżniowo naparowanych warstw organicznego kompleksu Ir(ppy)3, powszechnie stosowanego jako emiter fosforescencyjny w organicznych diodach elektroluminescencyjnych. Analiza widma EA potwierdziła fakt,że niskoenergetyczne stany elektronowe tego kompleksu związane są z przeniesieniem ładunku metal-ligand.
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Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublicationThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublicationBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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Synthesis of Bis(ethylenedithio)dithiadiazafulvalenes (BEDT-DTDAF) and Generation of Charge Transfer Complexes with Tetracyanoquinodimetane
PublicationW artykule opisana została synteza Bis(etylenoditio)ditiadiazafulwalenów (BEDT-DTDAF) wykorzystująca jako kluczowe związki przejściowe 4,5-(etylenoditio)tiazol oraz sole 3-aliklo-4,5-(etylenoditio)tiazoliowe oraz generowanie przewodzących kompleksów z przeniesieniem ładunku usyskanych z Bis(etylenoditio)ditiadiazafulwalenów oraz tetracyjanochinodimetanu.
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Theoretical treatment of charge-transfer processes induced by collision of C^q+ ions with uracil
PublicationWychwyt ładunku został opisany teoretycznie przy użyciu podstawowych metod chemii kwantowej, uzupełnionych półklasycznym opisem dynamiki zachodzącego procesu. Otrzymane przekroje czynne pokazują zróżnicowane zachowanie pod wpływem struktury elektronowej badanego jonu i mogą służyć do wyjaśniania prowadzonych badań doświadczalnych.
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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GaN Nanowire Array for Charge Transfer in Hybrid GaN/P3HT:PC71BM Photovoltaic Heterostructure Fabricated on Silicon
PublicationAbstract: We demonstrate that a GaN nanowire array can be used for efficient charge transfer between the organic photovoltaic layer and silicon in a Si/GaN/P3HT:PC71BM inverted hybrid heterostructure. The band alignment of such a material combination is favorable to facilitate exciton dissociation, carrier separation and electron transport into Si. The ordered nature of the GaN array helps to mitigate the intrinsic performance...
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Influence of charge transfer state on Eu 3+ luminescence in LaAlO 3 , by high pressure spectroscopy
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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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Anab initiostudy of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
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Dipole-bound anions supported by charge-transfer interaction: valence- and dipole-bound anionic states of H3N→BF3
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Charge transfer and europium trapped exciton states in Eu<sup>3+</sup>/Eu<sup>2+</sup> doped phosphors
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Preparation, characterization and charge transfer studies of nickel – modified and nickel, nitrogen co-modified rutile titanium dioxide for photocatalytic application
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Separation of nitroaromatics and their transformation products in soil around ammunition plants: New high performance liquid chromatographic charge transfer stationary phases
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Elucidating charge transfer process and enhancing electrochemical performance of laser-induced graphene via surface engineering with sustainable hydrogel membranes: An electrochemist's perspective
PublicationLaser-induced graphene (LIG) has emerged as a promising solvent-free strategy for producing highly porous, 3D graphene structures, particularly for electrochemical applications. However, the unique character of LIG and hydrogel membrane (HM) coated LIG requires accounting for the specific conditions of its charge transfer process. This study investigates electron transfer kinetics and the electroactive surface area of LIG electrodes,...
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Dipole-bound anions supported by charge-transfer interaction: Anionic states of HnF3?nN ? BH3 and H3N ? BHnF3?n (n = 0, 1, 2, 3)
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Increasing the conductivity of v2o5-teo2 glass by crystallization: structure and charge transfer studies
Open Research DataThis is the dataset concerning the publication titled: Increasing the conductivity of V2O5-TeO2 glass by crystallization: structure and charge transfer studies. In this dataset raw data and origin project concerning this article can be found.
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DYNAMICOL Ultrafast Charge Transfer in ion atom collision investigated by Molecular Quantum Dynamics Methods
ProjectsProject realized in Faculty of Applied Physics and Mathematics according to PERG08-GA-2010-277201 agreement from 2011-02-22
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublicationWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Impedance of cation-coupled electron transfer reaction: Theoretical description of one pathway process
PublicationIt has been assumed that cation electron coupled charge transfer can be conducted in accordance with two mutually coupled reactions. Using a differential method an expression was introduced which describes the impedance of a cation electron coupled transfer reaction. Also, an electrical equivalent circuit has been defined. The total faradaic impedance is the sum of electron transfer impedance and cation transfer impedance. Issues...
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublicationThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Unraveling Energy Transfer and Fluorescence Quenching Dynamics in Biomolecular Complexes: A Comprehensive Study of Imiquimod-Rifampicin Interaction.
PublicationIn nature, numerous biomolecules are implicated in charge transfer (CT) and energy transfer (ET) mechanisms crucial for fundamental processes such as photosynthesis. Unveiling these mechanisms is pertinent to multiple disciplines including chemistry, engineering and biochemistry. This letter presents a study involving two molecules forming a model system with efficient ET properties. Specifically, their complex exhibits dark quenching...
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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublicationThe collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket...
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Mixed, quantum-classical description of electron density transfer in the collision process
PublicationIn this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a S3+- H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schrödinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing detailed...
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublicationTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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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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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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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Optoelectronic properties of curved carbon systems
PublicationSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Electrochemical and photoelectrochemical characterization of photoanodes based on titania nanotubes modified by a BiVO4 thin film and gold nanoparticles
PublicationTitania nanotubes (TNT) modified with thin films of bismuth vanadate (BiVO4) and gold nanoparticles (GNP) were photoelectrochemically characterized as photoanodes for water photooxidation. Presence of bismuth vanadate enhanced efficiency of photocurrent generation in comparison with pristine TNTs under visible light illumination. Besides an extended range of absorbed light, the presence of both BiVO4 and GNP reduced the charge...
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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublicationThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
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Long-term measurement of physiological parameters - adult (120 minutes)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (120 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters.
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (up to 90 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters - child (60 minutes)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (60 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters - child (3)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (up to 60 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters (4)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (up to 90 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters - child (4)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (up to 120 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters - adult (1)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (up to 120 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters (3)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (up to 90 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters - child (2)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (up to 120 minutes) measurement of physiological parameters was performed on the healthy...
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Long-term measurement of physiological parameters (2)
Open Research DataThe data set was obtained during the project focus on the determination of changes in physiological parameters due to a stressful situation.The measurements were conducted with the system which consists e.g. sensors of temperature, skin resistance, and pulse.Long-term (up to 90 minutes) measurement of physiological parameters was performed on the healthy...