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Search results for: quantum temporal correlations
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Storm petrels as indicators of pelagic seabird exposure to chemical elements in the Antarctic marine ecosystem
PublicationData on trace element bioavailability in the south-polar marine ecosystem is still scarce, compared to that relating to temperate zones. Seabirds can be used as indicators of ecosystem health and sentinels of environmental pollution, constituting a link between marine and terrestrial environments. Here, we analysed the concentration of 17 elements (with special emphasis on mercury, Hg) in feathers of adults and chicks of two pelagic...
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Understanding the Ukrainian Migrants Challenges in the EU: A Topic Modeling Approach
PublicationConfronted with the aggression against Ukraine in 2022, Europe faces one of the most important humanitarian challenges - the migration of war refugees from Ukraine, most of them women with children and the elderly. Both international institutions such as the European Union and the United Nations, but also national governments and, above all, local governments, which are the main providers of services and resources for refugees,...
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Longitudinal drug synergy assessment using convolutional neural network image-decoding of glioblastoma single-spheroid cultures
PublicationAbstract Background In recent years, drug combinations have become increasingly popular to improve therapeutic outcomes in various diseases, including difficult to cure cancers such as the brain cancer glioblastoma. Assessing the interaction between drugs over time is critical for predicting drug combination effectiveness and minimizing the risk of therapy resistance. However, as viability readouts of drug combination experiments...
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Machine Learning-Based Wetland Vulnerability Assessment in the Sindh Province Ramsar Site Using Remote Sensing Data
PublicationWetlands provide vital ecological and socioeconomic services but face escalating pressures worldwide. This study undertakes an integrated spatiotemporal assessment of the multifaceted vulnerabilities shaping Khinjhir Lake, an ecologically significant wetland ecosystem in Pakistan, using advanced geospatial and machine learning techniques. Multi-temporal optical remote sensing data from 2000 to 2020 was analyzed through spectral...
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Identification of Shift in Sowing and Harvesting Dates of Rice Crop (L. Oryza sativa) through Remote Sensing Techniques: A Case Study of Larkana District
PublicationThe present study aimed to determine the impact of climate variability on rice crops in terms of sowing and harvesting dates and crop period. The identification of sowing and harvesting dates were spotted by mask identification, variations in land surface temperature (LST) on a temporal scale in the respective months, and a field-level social inquiry. The study was conducted during a time period (1994–2017), in which geo-referenced...
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Sensitive Demonstration of the Twin-Core Couplers including Kerr Law Non-Linearity via Beta Derivative Evolution
PublicationTo obtain new solitary wave solutions for non-linear directional couplers using optical meta-materials, a new extended direct algebraic technique (EDAT) is used. This model investigates solitary wave propagation inside a fiber. As a result, twin couplers are the subject of this study. Kerr law is the sort of non-linearity addressed there. Because it offers solutions to problems with large tails or infinite fluctuations, the resulting...
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Waterborne polyesters partially based on renewable resources
PublicationA new experimental approach for preparing biobased, water-soluble polyesters via titanium(IV) n-butoxide-catalyzed bulk polycondensation is presented. In the described method polymers were obtained from isosorbide, maleic anhydride and poly(ethylene glycol). The chemical structure of the synthesized polyesters was confirmed using 2D NMR spectroscopy and by titration methods. Careful analysis of 2D NMR spectra viz. Correlation Spectra...
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Fabrication of high-density nitrogen-vacancy (NV) center-enriched diamond particles through methyl trityl amine (C20H19N) seeding
PublicationDiamond particles (DPs) show promise for advanced applications in bioimaging and quantum sensing due to the presence of defect centers. This work reports a unique growth process for diamond particles composed of nitrogen-vacancy centers (NV-DPs) using a methyl trityl amine (C20H19N) diamondoid seed, which acts as a nitrogen source for NV creation. Growth was performed via microwave plasma-assisted chemical vapor deposition in a...
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Band Gap Engineering toward Semimetallic Character of Quinone-Rich Polydopamine
PublicationSemiconductor|melanin interfaces have received increasingly more attention in the fields of photocatalysis and applied electrochemistry because of their facile synthesis, unique electrical properties, and strong capability toward photosensitization. In this work, we describe the electropolymerization of quinone-rich polydopamine (PDA) on the surface of hydrogenated TiO2 nanotubes with enhanced photoactivity in the visible spectrum....
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Stable nanoconjugates of transferrin with alloyed quaternary nanocrystals Ag–In–Zn–S as a biological entity for tumor recognition
PublicationOne way to limit the negative effects of anti-tumor drugs on healthy cells is targeted therapy employing functionalized drug carriers. Here we present a biocompatible and stable nanoconjugate of transferrin anchored to Ag-In-Zn-S quantum dots modified with 11-mercaptoundecanoic acid (Tf-QD) as a drug carrier versus typical anticancer drug, doxorubicin. Detailed investigations of Tf-QD nanoconjugates without and with doxorubicin...
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Nonlocal elasticity analysis of moderately thick porous functionally graded plates in a hygro-thermal environment
PublicationThis work performs a novel quasi three-dimensional (3D) bending analysis for a moderately thick functionally graded material (FGM) made of nanoceramics and metal powders, in presence of porosities due to some incorrect manufacturing processes. Such porosities can appear within the plate in two forms, namely, even and uneven distributions. The modeled system assumes a polymer matrix where both shear and transverse factors coexist....
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Superconductivity and appearance of negative magnetocaloric effect in Ba1–xKxBiO3 perovskites, doped by Y, La and Pr
PublicationRecently, substantial attention is given to the bismuth-based perovskites for variety of electronic applications. The perovskites are used for quantum dots displays (QLED), photovoltaic systems and superconducting (HTS) devices. In this paper comprehensive studies of Ba1–xKxBi1–yREyO3 bismuth perovskites (REBKBO, RE = Y , La or Pr) are reported. Apart from structural anomalous behavior at low temperatures, the electronic properties...
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New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide
PublicationNew protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive...
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Absolute Photoabsorption Cross-Sections of Methanol for Terrestrial and Astrophysical Relevance
PublicationWe investigate the methanol absorption spectrum in the range 5.5–10.8 eV to provide accurate and absolute cross-sections values. The main goal of this study is to provide a comprehensive analysis of methanol electronic-state spectroscopy by employing high-resolution vacuum ultraviolet (VUV) photoabsorption measurements together with state-of-the-art quantum chemical calculation methods. The VUV spectrum reveals several new features...
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Structural Insights into New Bi(III) Coordination Polymers with Pyridine-2,3-Dicarboxylic Acid: Photoluminescence Properties and Anti-Helicobacter pylori Activity
PublicationTwo novel coordination polymers, [Bi2(2,3pydc)2(2,3pydcH)2(H2O)]n(1) and {(Et3NH)2[Bi(2,3pydc)(2,3pydcH)Cl2]}n(2) were prepared using as a prolinker pyridine-2,3-dicarboxylic acid(2,3pydcH2). The obtained complexes were fully characterized by elemental analysis, TG/DTG, FT-IR,solid-state photoluminescence, DFT calculations and single-crystal X-ray diffraction. The obtainedcomplexes crystallized in the triclinicP-1 space group (1)...
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Elucidating photoluminescent properties of Eu‐doped Ca–Al–Si–O(–N) glasses and the local structures of Eu ions
PublicationEuropium (Eu) ion–doped luminescent materials have attracted considerable attention for their numerous optical applications. Eu-doped Ca–Al–Si–O(–N) glasses were synthesized from a mixture of oxynitride glasses and Eu2O3 powder using a standard melt-quenching technique in a radiofrequency furnace. The source Eu trivalent ions primarily changed to Eu2+ during melting, and the ratio of Eu2+ ions increased with an increase in Eu content...
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The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublicationThe relatively low photon-to-current conversion efficiency of dye-sensitized solar cells is their major drawback limiting widespread application. Light harvesting, followed by a series of electron transfer processes, is the critical step in photocurrent generation. An in-depth understanding and fine optimization of those processes are crucial to enhance cell performance. In this work, we synthesize two new bi-ruthenium sensitizers...
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Dynamic modeling of non-cylindrical curved viscoelastic single-walled carbon nanotubes based on the second gradient theory
PublicationThis paper is devoted to the theoretical study of the dynamic response of non-cylindrical curved viscoelastic single-walled carbon nanotubes (SWCNTs). The curved nanotubes are largely used in many engineering applications, but it is challenging in understanding mechanically the dynamic response of these curved SWCNTs when considering the influences of the material viscosity. The viscoelastic damping effect on the dynamic response...
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Tuning the ferromagnetic phase in the CDW compound SmNiC2 via chemical alloying
PublicationWe report a study on tuning the charge density wave (CDW) ferromagnet SmNiC2 to a weakly coupled superconductor by substituting La for Sm. X-ray diffraction measurements show that the doped compounds obey Vegard’s law, where La (Lu) alloying expands (shrinks) the lattice due to its larger (smaller) atomic size than Sm. In the series Sm1−xLaxNiC2, CDW transition (TCDW =148K) for SmNiC2 is gradually suppressed, while the ferromagnetic...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublicationInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Laser-Induced Graphitization of Polydopamine on Titania Nanotubes
PublicationSince the discovery of laser-induced graphite/graphene, there has been a notable surge of scientific interest in advancing diverse methodologies for their synthesis and applications. This study focuses on the utilization of a pulsed Nd:YAG laser to achieve graphitization of polydopamine (PDA) deposited on the surface of titania nanotubes. The partial graphitization is corroborated through Raman and XPS spectroscopies and supported...
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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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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublicationTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Acid–Base Equilibrium and Self-Association in Relation to High Antitumor Activity of Selected Unsymmetrical Bisacridines Established by Extensive Chemometric Analysis
PublicationUnsymmetrical bisacridines (UAs) represent a novel class of anticancer agents previously synthesized by our group. Our recent studies have demonstrated their high antitumor potential against multiple cancer cell lines and human tumor xenografts in nude mice. At the cellular level, these compounds affected 3D cancer spheroid growth and their cellular uptake was selectively modulated by quantum dots. UAs were shown to undergo metabolic...
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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublicationIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...
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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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A mechanistically approached review upon assorted cell lines stimulated by athermal electromagnetic irradiation
PublicationThe probable influence of electromagnetic irradiation on cancer treatment has been deduced from the interaction of artificial electromagnetic emissions with biological organisms. Nonetheless, the suspected health effects induced by electromagnetic-based technology imply that such a treatment may contaminate the adjacent healthy cells. Thus, gaining mechanistic insights into the problem is required to avoid athermal health hazards....
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The potential role of bisphenol A in the pathogenesis of polycystic ovary syndrome
PublicationPolycystic ovary syndrome (PCOS) is the most common endocrinopathy in women of reproductive age, that lead to infertility, type 2 diabetes and coronary heart disease. Bisphenol A (BPA) is one of the most abundant chemicals produced worldwide and is used as a plasticizer in daily life. Nowadays it is also well know that it can interact with estrogen receptors, androgen receptors and peroxisome proliferatoractivated receptors g (PPARg)....
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Higher Absorption of Vitamin C from Food than from Supplements by Breastfeeding Mothers at Early Stages of Lactation
PublicationThe aim of the present study was to determine the effect of vitamin C supply in the diet of lactating women on vitamin C concentra¬tions in human milk (n = 97) sampled at different stages of lactation. Vitamin C levels were measured by liquid chromatography. Dietary intake of vitamin C was determined based on 3-day food dairies kept by breastfeeding mothers. Maternal dietary intakes of vitamin C from natural sources on lactation...
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Daylight Appraisal Classes For Achitecture Students A Survey Combined With A Practical Assessment For Educational Training Recommendations
PublicationThe main objectives of this article are: (i) to present the relations between architecture students' subjective assessment of daylight in classrooms and the objective evaluation of daylit conditions using daylight simulations tools, (ii) to formulate guidelines and recommendations on daylight appraisal methods and tools which may be useful in architectural training. The methodology used includes an evaluation of the results of...
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Burnout as a State: Random-Intercept Cross-Lagged Relationship Between Exhaustion and Disengagement in a 10-Day Study
PublicationBackground: Burnout has been traditionally seen as a chronic and stable state in response to prolonged stress. However, measures of momentary burnout are not well established, even though the within-person approach suggests that the symptoms of burnout may vary from day to day for the same employee. The aim of this study is to examine the daily inter- and intra-personal variability of the symptoms of burnout and the cross-lagged relationship...
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Selected adipocytokines in patients with an incidentally discovered pheochromocytoma
PublicationBACKGROUND: Adipose tissue secretes many adipokines and cytokines, which may be an additional risk factor of cardiovascular and metabolic diseases in patients with an incidentally discovered pheochromocytoma (PHEO). The aim of the study was to investigate levels of selected adipocytokines in these patients. METHODS: This prospective study included 12 patients with an incidentally discovered PHEO and 18 healthy participants. In...
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Anthropogenic trace metals in Setiu Wetland: Spatial and seasonal distribution and implications for environmental health
PublicationThe growing urban wastewater volume poses a major global environmental challenge, especially in developing nations where inadequate treatment and discharge impact clean water availability. This study focused on Setiu Wetland, aiming to analyze seasonal and spatial variations of trace metals in particulate form from anthropogenic and pathogenic sources. Surface water samples were collected from multiple stations, measuring physical...
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Experimental study of flow boiling pressure drop and heat transfer of R1233zd(E) at moderate and high saturation temperatures
PublicationThe paper presents the results of experimental study of flow boiling of R1233zd(E) in minichannel at moderate and high saturation temperatures. The heat transfer coefficient and pressure drop were measured for flow boiling in a stainless steel tube with 2 mm inside diameter and a length of 300 mm. Experiment has been conducted for saturation temperatures ranging from 83 to 145 °C which corresponds to values of reduced pressures...
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Impacts on human health in the Arctic owing to climate-induced changes in contaminant cycling – The EU ArcRisk project policy outcome
PublicationResults of the EU ArcRisk project on human health impacts in the Arctic owing to climate-induced changes in contaminant cycling are summarized in the context of their policy application. The question on how will climate change affect the transport of selected persistent organic pollutants (POPs) and mercury, both to and within the Arctic has been addressed, as well as the issue of human health impacts of these pollutants in the...
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Scale effect in the self-propulsion prediction for Ultra Large Container Ship with contra-rotating propellers
PublicationThis article addresses the problem of the scale effect for an Ultra Large Container Ship (ULCS) with a novel twin-crp-pod propulsion system. Twin-crp-pod steering-propulsion arrangement is an innovative solution that gains from three well-known systems: twin-propeller, contra-rotating propellers and pod propulsors. It is expected that applying the twin-crp-pod system to the analysed Ultra Large Container Ship will increase propulsion...
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Efficient Calibration of Cost-Efficient Particulate Matter Sensors Using Machine Learning and Time-Series Alignment
PublicationAtmospheric particulate matter (PM) poses a significant threat to human health, infiltrating the lungs and brain and leading to severe issues such as heart and lung diseases, cancer, and premature death. The main sources of PM pollution are vehicular and industrial emissions, construction and agricultural activities, and natural phenomena such as wildfires. Research underscores the absence of a safe threshold for particulate exposure,...
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An optimal nonlinear fractional order controller for passive/active base isolation building equipped with friction-tuned mass dampers
PublicationThis paper presents an optimal nonlinear fractional-order controller (ONFOC) designed to reduce the seismic responses of tall buildings equipped with a base-isolation (BI) system and friction-tuned mass dampers (FTMDs). The parameters for the BI and FTMD systems, as well as their combinations (BI-FTMD and active BI-FTMD or ABI-FTMD), were optimized separately using a multi-objective quantum-inspired seagull optimization algorithm...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublicationBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublicationThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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Electronic conductivity in the SiO2-PbO-Fe2O3 glass containing magnetic nanostructures
PublicationThe linear impedance spectra of iron–silicate–lead glass samples were measured in the frequency range from 1 MHz to 1 MHz and in the temperature range from 153 K to 423 K. The structure was investigated by means of XRD and atomic force microscopy. Local electrical and magnetic properties of the samples were tested with the aid of electrostatic force microscopy (EFM) and magnetic force microscopy (MFM). The obtained results show...
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Electromodulation of photoluminescence in vacuum-evaporated films of bathocuproine
PublicationElectric field-modulated photoluminescence (EML) was measured in vacuum-evaporated films of bathocuproine (BCP), electron-transporting material commonly used in organic light-emitting diodes (OLEDs). The external electric field of 106 V/cm strength decreases long-wavelength photoluminescence (PL) up to 10% but the same effect on short-wavelength PL is above one order of magnitude smaller. The distinctive difference between the...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Efficacious Alkaline Copper Corrosion Inhibition by a Mixed Ligand Copper(II) Complex of 2,2′-Bipyridine and Glycine: Electrochemical and Theoretical Studies
PublicationA mixed ligand copper(II) complex, namely, [Cu(BPy)(Gly)Cl]⋅2H2O (CuC) (BPy=2,2′-bipyridine and Gly=glycine), was synthesized and characterized. The synthesized CuC complex was tested as inhibitor to effectively mitigate the corrosion of copper in alkaline solutions using the linear sweep voltammetry (LSV) and linear polarization resistance (LPR) techniques. For the sake of comparison, such two D.C. electrochemical techniques were...
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Poly-L-Lysine-functionalized fluorescent diamond particles: pH triggered fluorescence enhancement via surface charge modulation
PublicationRecently, the interest in applying fluorescent diamond particles (FDPs) containing nitrogen-vacancy (NV) centers for enhancing the mechanical and chemical properties of some materials, biological imaging, and sensing has been expanding rapidly. The unique properties of NV centers such as intensive, time-stable fluorescence, and an electron spin, which exhibits long coherence time and may be manipulated using external stimuli, such...
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
PublicationIn this paper droplet evaporative crystallization of salicylic acid (SA) and acetylsalicylic acid (ASA) crystals on different surfaces, such as glass, polyvinyl alcohol (PVA), and paraffin was studied. The obtained crystals were analyzed using powder X-ray diffraction (PXRD) technique. In order to better understand the effect of the surface on evaporative crystallization, crystals deposited on glass were scraped off. Moreover,...
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublicationThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Hybrid P3HT: PCBM/GaN nanowire/Si cascade heterojunction for photovoltaic application
PublicationPoly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) are commonly used for the fabrication of organic photovoltaics (OPV). Efficiency limitations of OPVs could be circumvented by incorporation of inorganic nanostructures into organic blends. Again, integration of organic solar cells with well-developed silicon photovoltaic technology is ultimately desirable. In present work, GaN nanowires with diameters...