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Search results for: CHARGE-TRANSFER
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Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70
PublicationThe J-domain protein Zuotin is a multi-domain eukaryotic Hsp70 co-chaperone. Though it is primarily ribosome-associated, positioned at the exit of the 60S subunit tunnel where it promotes folding of nascent polypeptide chains, Zuotin also has off-ribosome functions. Domains of Zuotin needed for 60S association and interaction with Hsp70 are conserved in eukaryotes. However, whether the 4-helix bundle (4HB) domain is conserved remains...
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Charge Transport in High-Entropy Oxides
PublicationThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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Dielectric Spectroscopy Studies and Modelling of Piezoelectric Properties of Multiferroic Ceramics
PublicationCompounds and solid solutions of bismuth ferrite (BiFeO3)—barium titanate (BaTiO3) system are of great scientific and engineering interest as multiferroic and potential high-temperature lead-free piezoelectric materials. In the present paper, the results of research on the synthesis and characterisation of 0.67Bi1.02FeO3–0.33BaTiO3 (67BFBT) ceramics in terms of crystal structure and dielectric and piezoelectric properties are reported....
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PHOTON LUMINESCENCE STUDIES OF TETRAHYDROFURAN FOLLOWING TRIHYDROGEN CATIONS IMPACT IN THE 20–1000 EV ENERGY RANGE
PublicationPhoton emission arising during tetrahydrofuran (C4H8O, THF) fragmentation initiated by H3 + ion impact has been studied experimentally. Luminescence fragmentation spectra and the relative emission cross-sections of the excited fragments have been measured using collision-induced emission spectroscopy in the 20–1000 eV energy range. The main features in the spectra are the H Balmer series lines, whose intensities decrease with increasing...
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Review on robust laser light interaction with titania – Patterning, crystallisation and ablation processes
PublicationTitanium dioxide is regarded as a very promising semiconducting material that is widely applied in many everyday-use products, devices, and processes. In general, those applications can be divided into energy or environmental categories, where a high conversion rate, and energy and power density are of particular interest. Therefore, many efforts are being put towards the elaboration of novel production routes, and improving the...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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The effect of boron concentration on the electrical, morphological and optical properties of boron-doped nanocrystalline diamond sheets: Tuning the diamond-on-graphene vertical junction
PublicationIn this paper, the effect of boron doping on the electrical, morphological and structural properties of free-standing nanocrystalline diamond sheets (thickness ~ 1 μm) was investigated. For this purpose, we used diamond films delaminated from a mirror-polished tantalum substrate following a microwave plasma-assisted chemical vapor deposition process, each grown with a different [B]/[C] ratio (up to 20,000 ppm) in the gas phase....
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PREPARATION AND CHARACTERIZATION OF CoFe2O4/TiO2-PANI HYBRID NANOCOMPOSITE WITH MAGNETIC AND PHOYOCATALYTIC ACTIVITY
PublicationHybrid nanocomposites consisting of inorganic component and organic conducting polymer are promising materials, which can be applied in heterogeneous photocatalysis. Titanium(IV) oxide is widely used photocatalysts due to its non-toxicity, low cost and chemical stability. The main disadvantage of TiO2 is low photocatalytic activity under visible light. Conducting polymers, also known as conjugated polymers are polymer materials...
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Magnetic photocatalysts for water treatment
PublicationThe concept of magnetic photocatalysts with separation function requires ferromagnetic material with high magnetic susceptibility to an external magnetic field to enable recycling of composite nanoparticles. Currently, much attention is devoted to functionalization of photocatalyst using MFe2O3, where M =Fe, Zn, Co, Mn. However direct contact between photocatalyst and magnetic iron oxide particles leads to photodissolution of iron...
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Hybrid electrode materials for fast performance devices
PublicationEnergy storage devices such as Electrochemical Double Layer Capacitors and other types of the electrochemical capacitors require chemically stable, non-soluble, electrochemically active electrode materials compatible with appropriate electrolytes. Factors which determine their applicability are derived from so called electrochemical window of electroltes, nature of charge accumulation and their kinetics. On the other hand technological...
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Static electric multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationThe ground state of the Dirac one-electron atom, placed in a weak, static electric field of definite $2^{L}$ polarity, is studied within the framework of the first-order perturbation theory. The Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 825 (1997); erratum R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 2747 (1997)] is used to derive closed-form analytical...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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DETERMINATION OF SURFACTANTS IN ENVIRONMENTAL SAMPLES. PART II. ANIONIC COMPOUNDS
PublicationSurfactants (SAA) with negative charge of polar group are named as anionic compounds. They are main constituent of most products containing synthetic surfactants. The linear alkylbenzene sulfonates (LAS), alkyl ethoxysulfates (AES) and alkyl sulfates (AS) are typically applied from this class of compounds. Those surfactants are ingredients of household detergents and cleaners, laundry detergents, cosmetic. Moreover they can be...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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"Shaping space" programme as a tool for educating youth about architecture
PublicationThe Polish Architectural Policy’s vision of a systematic promotion of spatial culture has made its way into the national curriculum for 2009 – 2016 designed for various stages of child and teenager education. The objective of this effort was to furnish a basis for a system of architectural education which allows teaching society to be more conscious in their decisions as to spatial order with the effect of improving the quality...
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TIME- AND FREQUENCY-DOMAIN QUASI-2D SMALL-SIGNAL MOSFET MODELS
PublicationA novel approach to small-signal MOSFET modeling is presented in this book. As a result, time- and frequency-domain physics-based quasi-2D NQS four-terminal small-signal MOSFET models are proposed. The time-domain model provides the background to a novel DIBL-included quasi‑2D NQS four-terminal frequency-domain small-signal MOSFET model. Parameters and electrical quantities of the frequency-domain model are described by explicit...
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Automatic Regularization by Quantization in Reducible Representations of CCR: Point-Form Quantum Optics with Classical Sources
PublicationElectromagnetic 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...
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Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides
PublicationBy the reaction of urea or thiourea, acetylacetone and hydrogen halide (HF, HBr or HI), we have obtained seven new 4,6-dimethyl-2-pyrimido(thio)nium salts, which were characterized by single-crystal X-ray diffraction, namely, 4,6-dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium bifluoride, C₆H₉N₂O⁺·HF₂⁻ or (dmpH)F₂H, 4,6-dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium bromide, C₆H₉N₂O⁺·Br⁻ or (dmpH)Br, 4,6-dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium...