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Search results for: LSPR
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The Acid Strength of the Lewis‐Brønsted Superacids – A QSPR Study
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Local chirality measures in QSPR : IR and VCD spectroscopy
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Spectral density distribution moments as novel descriptors for QSAR/QSPR
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QSPR analysis of some agonists and antagonists of α-adrenergic receptors
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Towards modelling of the environmental fate of pharmaceuticals using the QSPR-MM scheme
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Performance of LSP preemption methods in different MPLS networks
PublicationPreemption in Multiprotocol Label Switching (MPLS) is an optional traffic engineering technique used to create a new path of high priority when there is not enough bandwidth available. In such case the path is admitted by removing one or more previously allocated paths of lower priority. As there are usually many possible sets of low priority paths which can be selected, a preemption algorithm is being started to select the best...
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Activity evaluation of some psychoactive drugs with the application of QSAR/QSPR modeling methods
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QSAR, QSPR and QSRR in Terms of 3-D-MoRSE Descriptors for In Silico Screening of Clofibric Acid Analogues
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User-assisted methodology targeted for building structure interpretable QSPR models for boosting CO2 capture with ionic liquids
PublicationTask-specific ionic liquid (IL) is an emerging class of compounds that may be environmentally friendly. Properly selected, these compounds may be green alternative to amine solutions and can replace them in post-combustion carbon dioxide (CO2) capture processes on an industrial scale. However, owing to the vast diversity of ions and their possible combinations, laboratory research is time consuming and expensive. Therefore, computational...
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Wykonanie czujnika LPR oraz dobór materiałów konstrukcyjnych w instalacji wody morskiej
PublicationWykonano analizę pracy systemu monitorowania korozji, dokonano wymiany czujnika. Zamontowano nowy czujnik z opcją pomiaru kuponowego w celu doboru materiałów konstrukcyjnych do instalacji wody morskiej.
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Predicting enthalpy of vaporization for Persistent Organic Pollutants with Quantitative Structure–Property Relationship (QSPR) incorporating the influence of temperature on volatility
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Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublicationUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
PublicationThis work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting...
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Improving the Accuracy in Sentiment Classification in the Light of Modelling the Latent Semantic Relations
PublicationThe research presents the methodology of improving the accuracy in sentiment classification in the light of modelling the latent semantic relations (LSR). The objective of this methodology is to find ways of eliminating the limitations of the discriminant and probabilistic methods for LSR revealing and customizing the sentiment classification process (SCP) to the more accurate recognition of text tonality. This objective was achieved...
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Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String
PublicationA new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained models was checked via standard...
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New, fast and cheap prediction tests for BRCA1 gene mutations identification in clinical samples.
PublicationDespite significant progress in cancer therapy, cancer is still the second cause of mortality in the world. The necessity to make quick therapeutic decisions forces the development of procedures allowing to obtain a reliable result in a quick and unambiguous manner. Currently, detecting predictive mutations, including BRCA1, is the basis for effectively treating advanced breast cancer. Here, we present new insight on gene mutation...
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Progress, Challenge, and Perspective of Bimetallic TiO2-Based Photocatalysts
PublicationBimetallic TiO2-based photocatalysts have attracted considerable attention in recent years as a class of highly active catalysts and photocatalysts under both UV and Vis light irradiation. Bimetallic noble metal structures deposited on TiO2 possess the ability to absorb visible light, in a wide wavelength range (broad LSPR peak), and therefore reveal the highest level of activity as a result of utilization of a large amount of...
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Silver-modified titania with enhanced photocatalytic and antimicrobial properties under UV and visible light irradiation
PublicationCommercial titania photocatalysts were modified with 2 wt% of silver by photodeposition. The properties of the samples were characterized by DRS, XPS, XRD, FE-SEM and STEM. The modified samples exhibited activity under visible light and enhanced activity under UV irradiation for 2-propanol and acetic acid oxidation, respectively. The time-resolved microwave conductivity (TRMC) analysis indicated that enhanced activity (2.5–8-fold...
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Effect of dendrimer-based interlayers for enzyme immobilization on a model electrochemical sensing system for glutamate
PublicationIn this paper, we discuss dendrimer usage in enzyme-based electrochemical biosensors, particularly with respect to biomolecule loading on the sensing surface. A novel approach to design bioactive layers with immobilized enzymes for electrochemical biosensors using the surface plasmon resonance (SPR) method in combination with electrochemical impedance spectroscopy was presented. The gold surface was modified with linear linkers...
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Complex Corrosion Monitoring System for Crude Distillation Unit in Form of Neutral Network
PublicationComplex and successful corrosion monitoring of refinery processes can significantly reduce material losses and failure risk. The developed corrosion monitoring system is based on online ultrasonic sensors, ER (electrical resistance) probes, gravimetric method and multipoint analytical analysis of chemical composition of the fluids. Additional online LPR (linear polarization resistance) sensors controlling corrosiveness of sour...
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Production of self-compacting concrete using limestone powder
PublicationAlthough there are visible signs of its gradual acceptance in North Africa through its limited use in construction, Libya has yet to explore the feasibility and applicability of self-compacting concrete (SCC) in new construction. The current study revolves around SCC made of locally available materials and the harsh environmental conditions. This paper deals with the investigation into the effect of the water to powder ratio and...
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Modele ruchu w nowoczesnym zarządzaniu transportem drogowym
PublicationWdrożenie i rozwijanie wielopoziomowego modelu podróży i sieci transportowej (MST), w ramach Systemu Planowania Ruchu (SPR), usprawniającego zarządzanie transportem w systemach transportowych z wykorzystaniem usług oferowanych przez Inteligentne Systemy Transportu, może stanowić wsparcie naukowe dla krajowych, regionalnych lub lokalnych administracyjnych jednostek planistycznych i operacyjnych w usprawnieniu systemowego zarządzania...
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The effect of nanoparticles size on photocatalytic and antimicrobial properties of Ag-Pt/TiO2 photocatalysts
PublicationAg-Pt-modified TiO2 nanocomposites were synthesized using the sol–gel method. Bimetallic modified TiO2 nanoparticles exhibited improved photocatalytic activity under visible-light irradiation, better than monometallic Ag/TiO2 and Pt/TiO2 nanoparticles (NPs). All modified powders showed localized surface plasmon resonance (LSPR) in visible region. The photocatalysts’ characteristics by X-ray diffractometry (XRD), scanning transmission...
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Structure, luminescent properties and FDTD simulation of TeO2-BaO-Bi2O3-Ag:Ln3+ glass-ceramics system
PublicationTeO2-BaO-Bi2O3-Ag glass systems (TBB) co-doped with terbium and europium ions have been successfully synthesized through conventional melt-quenching technique. Heat treatment procedure at 350 °C has been conducted in order to synthesize silver nanoparticles embedded in TBB glass matrix. Structural measurements involved XRD studies that revealed no crystallization of glass structure after heat treatment at elevated temperatures....
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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
PublicationThe 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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Synthesis of Cyano-Benzylidene Xanthene Synthons Using a Diprotic Brønsted Acid Catalyst, and Their Application as Efficient Inhibitors of Aluminum Corrosion in Alkaline Solutions
PublicationNovel cyano-benzylidene xanthene derivatives were synthesized using one-pot and condensation reactions. A diprotic Brønsted acid (i.e., oxalic acid) was used as an effective catalyst for the promotion of the synthesis process of the new starting xanthene–aldehyde compound. Different xanthene concentrations (ca. 0.1–2.0 mM) were applied as corrosion inhibitors to control the alkaline uniform corrosion of aluminum. Measurements were...
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Stosowanie rur gęstożebrowanych w poziomych skraplaczach płaszczowo-rurowych
PublicationW artykule zwrócono uwagę na możliwości poprawy wymiany ciepła w poziomych skraplaczach płaszczowo-rurowych dzięki zastosowaniu w ich konstrukcji rurek gęstożebrowanych. Przedstawiono wyniki badań cieplno-przepływowych modelowego skraplacza takiej konstrukcji typ K 15-70 oraz prototypowego skraplacza przemysłowego typ FSPR 20-4-A. W obu przypadkach zastosowanie rur gęstożebrowanych pozwoliło znacznie poprawić wskaźniki cieplno-konstrukcyjne...
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Stosowanie rur gęstożebrowanych w poziomych skraplaczach płaszczowo-rurowych
PublicationW artykule zwrócono uwagę na możliwości poprawy wymiany ciepła w poziomych skraplaczach płaszczowo-rurowych dzięki zastosowaniu w ich konstrukcji rurek gęstożebrowanych. Przedstawiono wyniki badań cieplno-przepływowych modelowego skraplacza takiej konstrukcji typ K 15-70 oraz prototypowego skraplacza przemysłowego typ FSPR 20-4-A. W obu przypadkach zastosowanie rur gęstożebrowanych pozwoliło znacznie poprawić wskaźniki cieplno-konstrukcyjne...
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Aplikacja komputerowa wspomagająca proces diagnostyki chorób górnego odcinka przewodu pokarmowego na podstawie analizy przebiegu pH-metrii
PublicationW artykule przedstawiono propozycję pierwszego modułu opracowanej i wykonanej aplikacji komputerowej wspomagającej proces diagnostyki choroby refluksowej przełyku (GERD) lub refluksu gardłowo-krtaniowego (LPR) poprzez automatyzacje procesu wyznaczania całkowitej liczby DeMeestera oraz liczby Ryana. Efektem działania aplikacji jest propozycja diagnozy (bazująca na autorskim algorytmie analizy przebiegu pH) metodą DeMeestera lub...
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Aplikacja komputerowa wspomagająca proces diagnostyki chorób górnego odcinka przewodu pokarmowego na podstawie analizy przebiegu pH-metrii
PublicationW artykule przedstawiono propozycję pierwszego modułu opracowanej i wykonanej aplikacji komputerowej wspomagającej proces diagnostyki GERD i LPR poprzez automatyzacje procesu wyznaczania całkowitej liczby DeMeestera oraz liczby Ryana. Efektem działania aplikacji jest propozycja diagnozy (bazująca na autorskim algorytmie analizy przebiegu pH) metodą DeMeestera lub Rayana. Dodatkowym atutem aplikacji jest możliwość zapoznania użytkownika...
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Experimental and theoretical solubility advantage screening of bi-component solid curcumin formulations
PublicationA comprehensive experimental and theoretical screening was performed for identification of curcumin solubilizers. Experimental data led to formulation of a non-linear QSPR model correlating molecular descriptors with measured solubilities. The majority of synthesized binary systems exhibited a moderate enhancement of curcumin solubility, which was found to be the highest in the case of curcumin cocrystallized with pyrogallol. New...
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Temperature-dependent structure-property modeling of viscosity for ionic liquids
PublicationIn this paper we present the methodology for assessing the ionic liquids' viscosity at six temperature points (25, 35, 45, 50, 60 and 70 [C]), which utilizes only the in silico approach. The main idea of such assessment is based on the "correction equation" describing the correlation between experimentally measured viscosity and theoretically derived density (calculated with use of molecular mechanics), given at 6 different temperature...
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Rhamnolipid CMC Prediction
PublicationRelationships between the purity, pH, hydrophobicity (log Kow) of the carbon substrate, and the critical micelle concentration (CMC) of rhamnolipid type biosurfactants (RL) were investigated using a quantitative structure–property relationship (QSPR) approach and are presented here for the first time. Measured and literature CMC values of 97 RLs, representing biosurfactants at different stages of purification, were considered....
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Surface Plasmon-Coupled Emission of Rhodamine 110 Aggregates in a Silica Nanolayer
PublicationFirst analysis of strong directional surface plasmon-coupled emission(SPCE) of ground-state formed intermolecular aggregates of Rhodamine 110 (R110) insilica nanofilms deposited on silver nanolayers is reported. Until now, the processes ofenergy transport and its trapping due to aggregate formation have not been studied in the presence of SPCE. A new approach to multicomponent systems with weakly and strongly fluorescent centers...
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Automation of the Road Gate Operations Process at the Container Terminal—A Case Study of DCT Gdańsk SA
PublicationThe future increased terminal capacity will result in more container movement through the road complex and rail siding, which are one of the most critical areas (potential bottlenecks) in the container terminal. Truck turnaround time is one of the major factors that customers take into account while deciding how many container volumes they will handle through the container terminal. To enable to optimize increased traffic with...
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Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String
PublicationThe quantitative structure–activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta–cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was adopted with molecular descriptors derived from the simplified molecular input line entry specification (SMILES) strings. This approach allows discovery of regression...
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublicationThe multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid dispersions collection used...
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Effect of cobalt addition on the corrosion behaviorof near equiatomic NiTi shape memory alloy in normal saline solution: electrochemical and XPS studies
PublicationThe electrochemical and corrosion (uniform and localized) behavior of a binary Ni52Ti48 shape memory alloy (SMA) and two ternary Ni52Ti48-xCox (x = 1.5 and 4.0 wt.%) SMAs were studied. Measurements were conducted in 0.9% NaCl solution at 37 oC employing various electrochemical methods. These include: linear polarization resistance (LPR), linear sweep voltammetry (LSV), chronoamperometry and dynamic electrochemical impedance spectroscopy...
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Modeling lignin extraction with ionic liquids using machine learning approach
PublicationLignin, next to cellulose, is the second most common natural biopolymer on Earth, containing a third of the organic carbon in the biosphere. For many years, lignin was perceived as waste when obtaining cellulose and hemicellulose and used as a biofuel for the production of bioenergy. However, recently, lignin has been considered a renewable raw material for the production of chemicals and materials to replace petrochemical resources....
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Relatively high-Seebeck thermoelectric cells containing ionic liquids supplemented by cobalt redox couple
PublicationMeanwhile no general and reliable equation determining the Seebeck coefficient (S e ) and involving electro-chemical reaction effects was derived for solutions. We reported the database of 15,000 ionic liquids supplemented by three different redox couple systems: 0.01 mol/l Co 3+/2+ (bpy) 3 , 0.01 mol/l I 3-/3I- and 0.2 mol/l 3- /3I- , and the corresponding estimated Seebeck coefficients. We also reported methods for estimating...
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Modified Peptide Molecules As Potential Modulators of Shelterin Protein Functions; TRF1
PublicationIn this work, we present studies on relatively new and still not well-explored potential anticancer targets which are shelterin proteins, in particular the TRF1 protein can be blocked by in silico designed "peptidomimetic" molecules. TRF1 interacts directly with the TIN2 protein, and this protein-protein interaction is crucial for the proper functioning of telomere, which could be blocked by our novel modified peptide molecules....
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Predicting seismic response of SMRFs founded on different soil types using machine learning techniques
PublicationPredicting the Maximum Interstory Drift Ratio (M-IDR) of Steel Moment-Resisting Frames (SMRFs) is a useful tool for designers to approximately evaluate the vulnerability of SMRFs. This study aims to explore supervised Machine Learning (ML) algorithms to build a surrogate prediction model for SMRFs to reduce the need for complex modeling. For this purpose, twenty well-known ML algorithms implemented in Python software are trained...
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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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Influence of Phosphorus Speciation on Its Chemical Removal from Reject Water from Dewatering of Municipal Sewage Sludge
PublicationThe aim of the presented research was the assessment of phosphorus speciation impact on the precipitation of phosphorus in reject water using Ca(OH)2. To achieve this, phosphorus speciation (organic and inorganic phosphorus in suspension and in dissolved form) in reject water that is produced during sludge dewatering, after methane digestion in wastewater treatment plants (WWTPs), was determined. This study covered the materials...
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Thermal dewetting as a method of surface modification of the gold thin films for surface plasmon resonance based sensor applications
PublicationHere, we report a quick and simple approach with low, optimized production costs to obtain surface plasmon resonance (SPR) based sensors fabricated through a time- and resource-effective method based on thermal dewetting of thin Au films. From the applicative point of view, the method of detection presented here should be easier to implement, since light transmission measurements seem to be much less challenging than light refractive...
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Evaluation and cellular responses of modulators of TRF1/TRF2 protein’s function as potential anticancer drugs interfering with telomeric shelterin’s function
PublicationA number of proteins that interact with telomeres have been identified in human cells, indicating the high plasticity of human nucleoprotein complex organization. The most important complex is the "shelterin" complex, which consists of six proteins: TRF1, TRF2, TIN2, POT1, TPP1. The TRF1 and TRF2 directly bind to telomeric double-stranded DNA and the TIN2 protein. The TIN2 protein also binds to the TPP1 protein, stabilizing the...
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Identification and characterization of single-stranded DNA-binding protein from the facultative psychrophilic bacteria Pseudoalteromonas haloplanktis
PublicationSingle-stranded DNA-binding protein (SSB) plays an important role in DNA metabolism such as DNAreplication, repair, and recombination, and is essential for cell survival. This study reports on the ssb-likegene cloning, gene expression and characterization of a single-stranded DNA-binding protein of Pseudoal-teromonas haloplanktis (PhaSSB) and is the first report of such a protein from psychrophilic microorganism.PhaSSB possesses...
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Nanoparticles preparation using microemulsion systems
PublicationMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...