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Wyniki wyszukiwania dla: TRIPLET-TRIPLET ANNIHILATION
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime 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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Diiodo-BODIPY Sensitizing of the [Mo3S13]2– Cluster for Noble-Metal-Free Visible-Light-Driven Hydrogen Evolution within a Polyampholytic Matrix
PublikacjaWe report on a photocatalytic setup that utilizes the organic photosensitizer (PS) diiodo-BODIPY and the non-precious-metal-based hydrogen evolution reaction (HER) catalyst (NH4)2[Mo3S13] together with a polyampholytic unimolecular matrix poly(dehydroalanine)-graft-poly(ethyleneglycol) (PDha-g-PEG) in aqueous media. The system shows exceptionally high performance with turnover numbers (TON > 7300) and turnover frequencies (TOF...
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Matrix elements for spin-orbit couplings in KRb
PublikacjaIn response to the need to investigate and create a reliable dataset of spin-orbit coupling matrix elements, we have extended our recent work in which we presented results for the potential energy curves and permanent and transition dipole moments in KRb. This paper presents 190 allowed spin-orbit couplings between 30 singlet and triplet +, , and electronic states of the KRb molecule. These results are crucial for accurately interpreting...
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Electromodulation and magnetomodulation of exciton dissociation in electron donor (starburst amine) : electron acceptor (bathocuproine) system
PublikacjaElectric field dependencies of electromodulated photoluminescence and photocurrents as well as the magnetic field effects on photocurrents, photovoltaic characteristics, electromodulated photoluminescence and photoluminescence have been investigated in vacuum evaporated films of m-MTDATA:BCP (4,4',4''-tris(N-(3-methylphenyl)-N-phenylamino)triphenylamine and bathocuproine) system. The electromodulation processes do remain in accordance...
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Photophysics of a Ruthenium 4H-Imidazole Panchromatic Dye in Interaction with Titanium Dioxide
PublikacjaThe photophysics of bis(4,4′-di-tert-butyl-2,2′-bipyridine-κ2N,N′)[2-(4-carboxyphenyl)-4,5-bis(p-tolylimino-κN)imidazolato]ruthenium(II) hexafluorophosphate is investigated, both in solution and attached to a nanocrystalline TiO2 film. The studied substitution pattern of the 4H-imidazole ligand is observed to block a photoinduced structural reorganization pathway within the 4H-imidazole ligand that has been previously investigated....
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Photophysics of Ru(II) Dyads Derived from Pyrenyl-Substitued Imidazo[4,5-f][1,10]phenanthroline Ligands.
PublikacjaThe photophysics of a series of Ru(II) dyads based on the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline ligand was investigated. The ability of these metal complexes to intercalate DNA and induce cell death upon photoactivation makes them attractive photosensitizers for a range of photobiological applications, including photodynamic therapy. In the present study, time-resolved transient absorption and emission spectroscopy...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe 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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Stark effect of atomic helium singlet lines
PublikacjaWe present experimental and theoretical investigations of the He spectral series 2S1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) and 2P1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) in electric fields up to 1635 kV/cm. Apart from the allowed transitions with |ΔL|=1, the transitions with |ΔL|=0,2,3,…-without field strictly forbidden-were observed. Several He patterns become similar to hydrogen patterns, which means they are nearly symmetric and show in higher fields...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-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
PublikacjaSystematic 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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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublikacjaThe 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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Dimensional Synthesis of Coupled-Resonator Pseudoelliptic Microwave Bandpass Filters with Constant and Dispersive Couplings
PublikacjaIn this paper, we propose a novel technique for the dimensional synthesis of coupled-resonator pseudoelliptic microwave filters with constant and dispersive couplings. The proposed technique is based on numerical simulations of small structures, involving up to two adjacent resonators, and it accounts for a loading effect from other resonators by replacing them with terminations coupled through appropriately scaled inverters. The...
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Magnetic field effects in dye-sensitized and organic solar cells
PublikacjaThe charge recombination and exciton dissociation are generally recognized as the basic electronic processes limiting the efficiency of photovoltaic devices. The aim of this thesis is to understand the electronic processes limiting the operation of efficient solar cells with particular emphasis on the role of electronic states endowed with magnetic dipole moment. The research work is divided into two parts. The first part deals...
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Engineering TADF, Mechanochromism, and Second Harmonic Up- conversion Properties in Regioisomeric Substitution Space
PublikacjaThis research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (ortho- isomer), DPAMCN (meta-isomer), and DPAPCN (para-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ~ 106 s-1; the underlying cause being the minimum singlet-triplet splitting energy or ∆EST and maximum SOC (spin-orbit...
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Photochemical and thermal reaction of intermediates in the phenylnitrene rearangment inside a hemicarcerand
PublikacjaBroadband irradiation (λ > 320 nm) of hemicarceplex H1 between −74 °C and −84 °C, produces encapsulated didehydroazepine (2), triplet phenylnitrene (3PN), 2-azabicyclo[3.2.0]hepta-1,3,6-triene (6), and 4-azaspiro[2.4]hepta-1,4,6-triene (7). The highly strained anti-Bredt imine 6 is formed from 2 via a photochemical four-electron electrocyclization. Under the irradiation conditions, 6 rearranges further to azaspirene 7. In addition,...
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In-Out Surface Modification of Halloysite Nanotubes (HNTs) for Excellent Cure of Epoxy: Chemistry and Kinetics Modeling
PublikacjaIn-out surface modification of halloysite nanotubes (HNTs) has been successfully performed by taking advantage of 8-hydroxyquinolines in the lumen of HNTs and precisely synthesized aniline oligomers (AO) of different lengths (tri- and pentamer) anchored on the external surface of the HNTs. Several analyses, including FTIR, H-NMR, TGA, UV-visible spectroscopy, and SEM, were used to establish the nature of the HNTs’ surface engineering....
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Transition dipole moment functions of the KRb molecule
Dane BadawczeElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Dane BadawczeElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Born-Oppenheimer potential energy curves of the NaK molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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A BODIPY‐Based Molecular Rotor in Giant Unilamellar Vesicles: A Case Study by Polarization‐Resolved Time‐Resolved Emission and Transient Absorption Spectroscopy
PublikacjaBODIPY and BODIPY-derived systems are widely applied as fluorophores and as probes for viscosity detection in solvents and biological media. Their orientational and rotational dynamics in biological media are thus of vital mechanistic importance and extensively investigated. In this contribution, polarization-resolved confocal microscopy is used to determine the orientation of an amphiphilic BODIPY-cholesterol derivative in homogeneous...
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Adiabatic potential energy curves of the KRb molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Spin-Orbit Coupling Matrix Elements in the KRb Molecule
Dane BadawczeThe allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...
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Cross-validation for triplets of HRV and BPV indices based on ordinal patterns in differentiating OSA patients from healthy controls
Dane BadawczeResults of cross-validation for triplets of HRV and BPV indices based on ordinal patterns, as described in the paper “Differentiating patients with obstructive sleep apnea from healthy controls based on heart rate–blood pressure coupling quantified by entropy-based indices” by P. Pilarczyk, G. Graff, J.M. Amigó, K. Tessmer, K. Narkiewicz, B. Graff.
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Cross-validation for triplets of classical HRV and BPV indices in differentiating OSA patients from healthy controls
Dane BadawczeResults of cross-validation for triplets of classical HRV and BPV indices, as described in the paper “Differentiating patients with obstructive sleep apnea from healthy controls based on heart rate–blood pressure coupling quantified by entropy-based indices” by P. Pilarczyk, G. Graff, J.M. Amigó, K. Tessmer, K. Narkiewicz, and B. Graff.
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Positron Scattering and Annihilation in Organic Molecules
PublikacjaIn this paper, we address the problem of connecting positron lifetimes in liquids with collision cross sections in gases. We present the analyses of annihilation lifetime spectra of positrons in the liquid benzene, c-hexane, n-hexane, methanol and ethanol and calculations of scattering cross sections of positrons with benzene and c-hexane in the gas phase.
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Modeling of Transient Photocurrent in Organic Semiconductors Incorporating the Annihilation of Excitons on Charge Carriers
PublikacjaThe role of the annihilation of excitons on charge carriers has been theoretically investigated in organic semiconductors. We have developed the numerical drift-diffusion model by incorporation terms which describe the annihilation process. The transient photocurrent has been calculated for different injection barrier heights, exciton mobilities, and annihilation rate constants. We have demonstrated that the annihilation has a...
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Experimental evidence of the excited-state mixing in the blue emitter for organic light-emitting diodes
PublikacjaHigh hopes have been placed on organic emitters, which are supposed to solve the problem of low stability of blue OLEDs. A peculiar phenomenon of thermally activated delayed fluorescence (TADF), which brought such emitters to the range of the top-studied materials for organic optoelectronics within the last decade, remains poorly understood. Here, we report the results of comprehensive photophysical studies of one of the most successful...
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Positron-annihilation monitoring of reduction processes in conducting glasses.
PublikacjaW publikacji podano wyniki badań metodą anihilacji pozytronów szkieł bizmutowo-krzemianowych, bizmutowo-germanianowych i ołowiowo-krzemianowych. Stwierdzono istnienie defektów wywołanych redukcją w atmosferze wodoru. Przeprowadzono analizę głębokości występowania defektów oraz ich rozmiarów.
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublikacjaThe 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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Positron Annihilation Studies of Silicon Oxides and Oxygen Precipitates in Silicon
PublikacjaTechniki pozytonowe dają możliwości badania defektów i zmian strukturalnych nie obserwowanych innymi metodami. W tej pracy zastosowano 3 różne techniki pozytonowe do badania zmian strukturalnych i tworzenia wydzieleń SiOx w krzemie.
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Coexistence of dissociation and annihilation of excitons on charge carriers in organic phosphorescent emitters
PublikacjaW pracy badano elektrycznopolową dysocjację ekscytonów i wygaszanie ekscytonów na nośnikach ładunku elektrycznego w organicznym kompleksie irydu (III), umieszczonego w matrycy poliwęglan : dwuamina TPD. Proces dysocjacji ekscytonów jest zgodny z trójwymiarowym modelem Onsagera. Analiza ilościowa wygaszenia ładunkowego fotoluminescencji pozwoliła wyznaczyć stałe oddziaływania ekscyton - ładunek elektryczny.
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Annihilation rates of low-energy positron scattering from simple diatomic molecules
PublikacjaWe discuss the calculations of Zeff coefficients for a series of diatomic molecules over the range of energies below the positronium formation. During the development of a general code for polyatomic, nonlinear molecules colliding with positrons, it was discovered that the earlier one, employed only for diatomic molecules, had an error. The error is corrected and the corrected results are presented here. We also discuss a way of...
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Influence of excitons interaction with charge carriers on photovoltaic parameters in organic solar cells
PublikacjaWe report on theoretical analysis of excitons annihilation on charge carriers in organic solar cells. Numerical calculations based on transient one-dimensional drift-diffusion model have been carried out. An impact of three quantities (an annihilation rate constant, an exciton mobility and a recombination reduction factor) on current density and concentrations of charge carriers and excitons is investigated. Finally, we discuss...
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A Monte Carlo Strategy to simulate Positrons and Positronium in biological Materials
PublikacjaWe present an algorithm for Monte Carlo simulations of positron tracks in biological materials. The algorithm takes into account the cross-section data for elastic and inelastic collisions between positrons and molecules and processes like direct annihilation, ionization and positronium formation. In the case of positronium formation, the algorithm considers the interactions of positronium with molecules. The algorithm can be used...
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Nongeminate recombination in organic bulk heterojunction solar cells: Contribution of exciton–polaron interaction
PublikacjaA new model to explain nongeminate recombination in organic bulk heterojunction solar cells is presented. We suggest that the annihilation of excitons on charge carriers at the interface between donor and acceptor phases competes with the bimolecular recombination of Coulombically bound electron–hole pairs. The exciton–polaron interaction gives visible contribution to the reduction of Langevin recombination. An analytical formula,...
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Cavitation and Solid-State Post-Condensation of Polyethylene Terephthalate: Literature Review
PublikacjaPolyethylene terephthalate (PET) is widely used in bottle production by stretch blow molding processes (SBM processes) due to its cost-effectiveness and low environmental impact. The presented literature review focuses on microcavitation and solid-state post-condensation effects that occur during the deformation of PET in the SBM process. The literature review describes cavitation and microcavitation effects in PET material and...
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Effect of rPET Content and Preform Heating/Cooling Conditions in the Stretch Blow Molding Process on Microcavitation and Solid-State Post-Condensation of vPET-rPET Blend: Part I—Research Methodology and Results
PublikacjaPolyethylene terephthalate (PET) is widely used in bottle production due to its costeffectiveness and low environmental impact. The first part of this article describes the research and statistical analysis methodology of the influence of the virgin PET (vPET) and recycled PET (rPET) content in the vPET-rPET blend, as well as the preform heating/cooling conditions in the stretch blow molding (SBM) process on the microscopic bottle...
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Effect of rPET Content and Preform Heating/Cooling Conditions in the Stretch Blow Molding Process on Microcavitation and Solid-State Post-Condensation of vPET-rPET Blend: Part II—Statistical Analysis and Interpretation of Tests
PublikacjaThis research explores how varying proportions of virgin polyethylene terephthalate (vPET) and recycled polyethylene terephthalate (rPET) in vPET-rPET blends, combined with preform thermal conditions during the stretch blow molding (SBM) process, influence PET bottles’ microscopic characteristics. Key metrics such as viscosity, density, crystallinity, amorphous phase relaxation, and microcavitation were assessed using response...
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Hidden Tensor Structures
PublikacjaAny single system whose space of states is given by a separable Hilbert space is automatically equipped with infinitely many hidden tensor-like structures. This includes all quantum mechanical systems as well as classical field theories and classical signal analysis. Accordingly, systems as simple as a single one-dimensional harmonic oscillator, an infinite potential well, or a classical finite-amplitude signal of finite duration...
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Microstructure and corrosion behaviour of carbon steel and ferritic and austenitic stainless steels in NaCl solutions and the effect of p-nitrophenyl phosphate disodium salt
PublikacjaThe microstructure and corrosion behavior of carbon steel (CSA516) and ferritic (SS410) and austenitic (SS304L) stainless steels were studied and compared. Corrosion tests were carried out in 0.5 M NaCl solutions. Rates of corrosion were monitored based on weight loss, Tafel extrapolation and linear polarization resistance (LPR) methods. Rates of corrosion were ranked following the order: CSA516 >> SS410 > SS304L. The impact of...
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Authenticity of Architectural Heritage in a Rebuilt City. Comments to Vaclav Havel’s Impression after His Visit in Gdansk in 2005
PublikacjaThere is no doubt that authenticity is a cardinal feature of architectural heritage and should be protected in the same way as historical and cultural value of monuments or their integrity. Sometimes, one decides to reconstruct a destroyed historical building due to important emotional, scientific, artistic or political reasons (e.g. the Zwinger Palace in Dresden or the Royal Castle in Warsaw). However, the solution which should...
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Rola inicjatyw społecznych w ochronie dziedzictwa kulturowego na przykładzie mozaiki Anny Fiszer na ścianie kina Neptun w Gdańsku
PublikacjaStreszczenie: Rola inicjatyw społecznych w ochronie dziedzictwa kulturowego na przykładzie mozaiki Anny Fiszer na ścianie kina Neptun w Gdańsku. Celem artykułu jest wykazanie roli inicjatyw społecznych w budzeniu poczucia odpowiedzialności za dziedzictwo materialne i kulturowe. Przyjęto założenie, że dla lokalnych społeczności miasto jest przestrzenią pamięci. Nastrój, atmosfera i klimat miejsca to słowa, które określają fizyczny...
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Automatic Regularization by Quantization in Reducible Representations of CCR: Point-Form Quantum Optics with Classical Sources
PublikacjaElectromagnetic fields are quantized in a manifestly covariant way by means ofa class of reducible "center-of-mass N-representations" of the algebra of canonical commutationrelations (CCR). The four-potential Aa(x) transforms in these representations as aHermitian four-vector field in Minkowski four-position space (without change of gauge), butin momentum space it splits into spin-1 massless photons and two massless scalars. Whatwe...