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Search results for: CHEMICAL STRUCTURE
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The results of physico – chemical monitoring of watercourses around the municipality of Gdańsk in 2016
Open Research DataThe dataset contains the results of a physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2016. The examined material consisted of water samples collected from 16 watercourses (5 rivers, 6 streams, 2 storm water sewers, 1 artificial canal, 1 artificial arm of a river and 1 drainage trench) flowing directly...
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Microbiological condition of sediments and bottom water in the area of Gdańsk Deep in Gulf of Gdańsk
Open Research DataThis dataset contains the results of microbiological analysis of bottom water and bottom sediments in the area of Gdańsk Deep in Gulf of Gdańsk. The tested samples were collected at 5 sites on 15th of December 2007. 5 samples of bottom water and 10 samples of sediments were collected for microbiological testing. Each of these samples were analysed for...
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Chemical and structural studies of screen-printed carbon electrodes (SPCE) with boron-doped diamond foils
Open Research DataThis dataset contains chemical analyses and structural studies by XPS and Raman spectroscopy, carried out for SPCE containing boron-doped diamond BDD foils done with scanning electron microscope. Different points for XPS analysis mark different electrode spots: A) working electrode, B) reference electrode, C) counter electrode, D) pads.
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Depth profile of the gold-silver bimetallic structures
Open Research DataSilver and gold bimetallic layers were deposited on a silicon substrate by magnetron sputtering method. Both, Au and Ag layers had 3 nm of thickness. That prepared nanostructures were measured by XPS method. To obtain a depth profile of chemical composition, an Argon ion (Ar+) gun was used for etching surface of sample. Each cycle of etching takes 30...
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XPS measurements of the iron elements covered by chromium
Open Research DataAnticorrosive coatings are an important issue in modern materials engineering. One of the most commonly used, for that coating materials, is chrome. Three metal elements were measured, named as Turcja, WB Tech and Nomet. Names were given according to producer of elements. XPS measurements of the Cr 2p region give an ansver concering on surface chemical...
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The influence of applying supplementary web plates on structural joint moment resistance and rotational stiffness
PublicationContinual trend to simplify structural elements and find less time-consuming solutions on construction site as well as inevitable increase in labour costs determine for instance elimination of those technological steps that are difficult to automation. Welding additional reinforcements and web stiffeners is a great example of such a step. The method presented in EN 1993-1-8 [8] is a result of long-term studies focused on calculating...
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Modeling of truss with cold-formed section and positive eccentricity in the node
PublicationThis work is dedicated to establishing the load carrying capacity of tensed and compressed truss’ nodes made of cold-formed open cross sections. The occurrence of bending in the truss’ nodes is the result of a specific production technology for system lattice girders assumed by the designer and the producer. The aim of this research is to present the methodology of conduct for creation of computational models that best depict the...
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NON-LINEAR MASTIC CHARACTERISTICS BASED ON THE MODIFIED MSCR (MULTIPLE STRESS CREEP RECOVERY) TEST
PublicationMastic containing asphalt in its composition is an example of a viscoelastic material. It is an effective binder in asphalt. It consists of a filler (<0.063 mm) and asphalt mixed in the right proportions. Just like in asphalt, its response depends on the temperature level, the load and stress time. Changing the stress stiffness of the mastic affects the non-linear course of the stress-strain relationship. Modelling of the non-linear...
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Ball milling treatment of Mn3O4 regulates electron transfer pathway for peroxymonosulfate activation
PublicationHeterogeneous metal catalysts have attracted considerable interest in advanced oxidation processes (AOPs) for wastewater treatment by activating peroxymonosulfate (PMS). However, it remains challenging to the rational design of efficient reaction pathway for high-performance contaminants removal by regulating the inherent structure of metal oxides. Herein, a high-energy ball milling method was employed to modulate the electronic...
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Mechanism of antifreeze protein functioning and the “anchored clathrate water” concept
PublicationIn liquid water, there is a natural tendency to form aggregates that consist of water molecules linked by hydrogen bonds. Such spontaneously formed aggregates are surrounded by a "sea" of disordered water molecules, with both forms remaining in equilibrium. The process of creating water aggregates also takes place in the solvation water of proteins, but in this case the interactions of water molecules with the protein surface shift...
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Multidisciplinary approach to the assessment of historic structures based on the case of a masonry bridge in Galicia (Spain)
PublicationThe paper presents a general method to evaluate a masonry structure with a complex geometry and unknown material properties. This multidisciplinary approach integrates close range digital photogrammetry,ground probing radar (GPR) and finite elements analysis (FEM) to analyse a masonry bridge. The resulting information from photogrammetry and radar is applied to define a 3D model, which is then used to simulate the behaviour of...
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Apparent molar volumes, expansibilities, and isentropic compressibilities of selected electrolytes in methanol
PublicationDensities of solutions of sodium bromide, sodium perchlorate, sodium tetraphenylborate, and tetraphenylphosphonium bromide in methanol at the temperatures ranging from 283.15 to 313.15 K have been measured. Ultrasound velocities for the above systems at T = 298.15 K have been determined. From the obtained data, the partial molar volumes and the partial molar isentropic compressibilities for electrolytes in solution have been estimated....
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Synthesis, structural and spectroscopic properties of asymmetric schiff bases derived from 2,3-diaminopyridine
PublicationTwo Schiff base derivatives, 4-(2-amino-3-pyridyliminomethyl)phenol (I) and 3-(2-amino-3- pyridyliminomethyl)nitrobenzene (II ), were synthesised and characterised by spectroscopy. The structure of I was determined by single crystal X-ray diffraction studies. The asymmetric Schiff base derived from 2,3-diaminopyridine selectively recognise transition and heavy metal cations, and some anion. Ligands I and II form stable complexes...
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Physicochemical studies (BET) of nanoparticles used for 3D printable conductive composites
Open Research DataThis dataset contains physico-chemical examination of fillers used to fabricate new 3D printing-dedicated composites with poly-lactic acid (PLA), carbon black (CB) and nanodiamond fillers. Geometric surface area of the nanoparticles was studied by Brunauer–Emmett–Teller (BET) adsorption/desorption isotherms. Investigated samples: CB Ensaco 250G, detonation...
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Electron attachment to representative cations composing ionic liquids
PublicationUsing ab initio electronic structure methods with flexible atomic orbital basis sets, we investigated the electronic structure and stability of reduction products of selected representative cations (C+) constituting ionic liquids. We found that an electron attachment to such cations leads to the neutral radicals, whereas a subsequent attachment of another (i.e., excess) electron leads to adiabatically stable anions only in two...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl3 surface
PublicationWe investigate the experimentally challenging CrCl3 surface by photon energy dependent photoemission (PE). The core and valence electrons after cleavage of a single crystal, either in a ultrahigh vacuum (UHV) or in air, are studied by keeping the samples at 150 1C, aiming at confirming the atomic composition with respect to the expected bulk atomic structure. A common spectroscopic denominator revealed by data is the presence of...
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Fourier transform infrared spectroscopy (FTIR) of pre- PXBS (0 h) and PXBS during the crosslinking process (24 h–288 h)
Open Research DataThe goal of this research was developing biodegradable and biocompatibile xylitol-based copolymers with improved mechanical properties, and investigating the change in their thermal and chemical properties withprogress of the cross-linking process. Using a raw material of natural origin such as xylitol, a prepolymer wasobtained by esterification and...
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Electrical conductivity relaxation measurements - water uptake of BaCe0.6Zr0.2Y0.1Tb0.1O3-δ
Open Research DataFor Electrical Conductivity Relaxation (ECR) measurements, platinum reversible electrodes were applied in a four-probe arrangement and the BaCe0.6Zr0.2Y0.1Tb0.1O3-δ sample was measured in the ProboStat™ measurement system. The ECR measurements were performed in air in the temperature range of 450-800 ℃ after switching water partial pressure between...
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Physicochemical studies (Raman, XRD) of poly(lactic acid)-carbon black-nanodiamond composites
Open Research DataThis dataset contains physico-chemical examination of a new 3D printing-dedicated composites with poly-lactic acid (PLA), carbon black (CB) and nanodiamond fillers. Two types of nanodiamonds were studied: detonation nanodiamonds (DND) and boron-doped carbon nanowalls (BCNW). The investigated techniques include Raman spectroscopy and X-ray diffraction...
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A recent developments in polyurethane foams containing a low-cost and pro-ecological modifiers
PublicationDiversity of the polyurethane (PU) foams applications cause that investigation of the relationships between their structure and properties is currently very popular topic among the many research institutions and companies. At the turn of the last years many scientific papers about PU foams and their composites were published. The one of the main research trends in this field is related to the reduction of production costs of...
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Obtaining of coumarone-indene resins based on light fraction of coal tar 2. Coumarone-indene resins with epoxy groups
PublicationCoumarone-indene resins (CIR) with carboxy groups were synthesized via cooligomerization of unsaturated compounds presented in light fraction of coal tar and its fraction boiling out within 423–463 K with the addition of such industrial monomers as styrene, maleic anhydride, glycidyl methacrylate and methacrylic acid. 2,2`-Azobis(2-methylpropionitrile) in the form of 0.2 M solution in toluene was used as an initiator. The effect...
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Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
PublicationThe multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of X-A and B-C-D cationic states, while the interactions between these two sets of states...
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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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OBTAINING OF COUMARONE-INDENE RESINS BASED ON LIGHT FRACTION OF COAL TAR 3. COUMARONE-INDENE RESINS WITH METHACRYLIC FRAGMENTS
PublicationThe method for obtaining coumarone-indene resins with methacrylic fragments (CIRM) was developed with the addition of methyl ethacrylate, using a light fraction of coal tar and its fraction boiling within 423–463 К. CIRM was obtained via radical cooligomerization using 2,2'-azobis (2-methyl-propionitrile) as the initiator. The effect of the initiator amount, temperature and reaction time on the yield, softening temperature and...
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Optimization of carbamazepine photodegradation on defective TiO2-based magnetic photocatalyst
PublicationIn this work, carbamazepine (CBZ) degradation over defective Fe3O4@SiO2/d-TiO2/Pt photocatalyst was studied. Within the titania structure, Ti vacancies and Pt nanoparticles were introduced to enhance the photocatalyst’s light absorption and influence charge carriers’ mobility. For the carbamazepine degradation, process parameters, e.g., temperature, flux intensity, photocatalyst loading, aeration, pH, and addition of H2O2, were optimized...
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ASCORBIC ACID IN POLYURETHANE SYSTEMS FOR TISSUE ENGINEERING
PublicationThe introduction of the paper was devoted to the main items of tissue engineering (TE) and the way of porous structure obtaining as scaffolds. Furthermore, the significant role of the scaffold design in TE was described. It was shown, that properly designed polyurethanes (PURs) find application in TE due to the proper physicochemical, mechanical and biological properties. Then the use of L-ascorbic acid (L-AA) in PUR systems for...
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Stability and phase transition investigation of olanzapine polymorphs
PublicationWe use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy calculations predict that form I is always the most stable structure and form II is the least stable one, while form IV is more stable than form III below about 200 K but less stable above this temperature, implying a polymorphic phase transformation. This may account...
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Functionalized azobenzocrown ethers as sensor materials—The synthesis and ion binding properties
PublicationNew 13- and 16-membered azobenzocrown ethers with aromatic amino, amide, ether–ester or ether–amide residue in para position to an azo moiety were obtained. Acid–base properties and ion binding ability of the colored compounds were studied by spectroscopic methods: UV–vis, fluorimetry and 1H NMR spectroscopy. Selected azobenzocrowns were tested as ionophores in ion-selective membrane electrodes (ISEs) – classic and miniature all...
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Advantageous conditions of saccharification of lignocellulosic biomass for biofuels generation via fermentation processes
PublicationProcessing of lignocellulosic biomass includes four major unit operations: pre-treatment, hydrolysis, fermentation and product purifcation prior to biofuel generation via anaerobic digestion. The microorganisms involved in the fermentation metabolize only simple molecules, i.e., monosugars which can be obtained by carrying out the degradation of complex polymers, the main component of lignocellulosic biomass. The object of this...
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Ni-WC/Al2O3 and Ni-WC/MgWO4/MgAl2O4 catalysts for resource recovery via pyrolysis combined with the dry reforming of plastics (PCDR)
PublicationPlastic waste (PW) is currently one of an environmental threat. Despite the increasing share of recycled plastics, their disposal remains high. Therefore, there is a high demand for new PW management systems. Among them, pyrolysis combined with dry reforming (PCDR) is an advantageous solution because it allows for resource recovery in the form of gas and liquid fuels, with simultaneous utilization of CO2. To date, catalysts based...
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Detoxification of the tricyclic antidepressant opipramol and its analog – IS-noh by UGT enzymes before and after activation by phase I enzymes in rat liver microsomes
PublicationThe present studies were carried out to evaluate the simultaneous one-pot metabolism of opipramol (IS-opi) and analog (IS-noh) by phase I and phase II enzymes present in rat liver microsomes (RLM) as an alternative to separate testing with recombinant enzymes. This approach allows for more time-saving and cost-effective screening of the metabolism of newly discovered drugs. We also considered that the lack of results for phase...
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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublicationWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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Chemical composition of La-Sr-Ce-Ni-Ti ceramics material measured by XPS method
Open Research DataLa-Sr-Ce-Ni-Ti (LSCNT) based ceramics sample was manufactured by standard solid state reaction.Prepared powder was pressed into pilled and sintered in a furnace in air atmosphere for 10h. Annealing temperature was 1200 Celsius degree. To calculate chemical composition and determine valence states of the elements, X-Ray photoemission spectroscopy (XPS)...
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Novel Resveratrol-Based Substrates for Human Hepatic, Renal, and Intestinal UDP-Glucuronosyltransferases
PublicationTrans-Resveratrol (tRes) has been shown to have powerful antioxidant, anti-inflammatory, anti-carcinogenic, and anti-aging properties; however, its use as a therapeutic agent is limited by its rapid metabolism into its conjugated forms by UDP-Glucuronosyltransferases (UGTs). The aim of the current study was to test the hypothesis that the limited bioavailability of tRes can be improved by modifying its structure to create analogs...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublicationAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Rotation Triggers Nucleotide-Independent Conformational Transition of the Empty β Subunit of F1-ATPase
PublicationF1-ATPase (F1) is the catalytic portion of ATP synthase, a rotary motor protein that couples proton gradients to ATP synthesis. Driven by a proton flux, the F1 asymmetric γ subunit undergoes a stepwise rotation inside the α3β3 headpiece and causes the β subunits’ binding sites to cycle between states of different affinity for nucleotides. These concerted transitions drive the synthesis of ATP from ADP and phosphate. Here, we study...
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Photophysical and theoretical studies of diphenylacetylene derivatives with restricted rotation
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In the search for experimental and quantumchemical evidence for zwitterionic nature of (2 E )-3-[4-(dimethylamino)phenyl]-2-nitroprop-2-enenitrile – An extreme example of donor–π–acceptor push–pull molecule
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Theoretical calculation of pKas of phosphoric (V) acidin the polarisable continuum and cluster-continuum models
PublicationW pracy oceniono dokładność modelu polaryzowalnego kontinuum (PCM) i mieszanego modelu klaster-kontinuum do przewidywania wartości trzech kolejnych stałych dysocjacji kwasu fosforowego (V). Obliczenia PCM na poziomie MP2/6-31+G(d,p) odtwarzają wartość pierwszego pKa z rozsądną niepewnością, jednak wartości kolejnych pKa obarczone są bardzo dużym błędem, nawet po podniesieniu poziomu teorii do metody zespolonej G3B3. Dopiero obliczenia...
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ATR FT-IR H2O spectra of acidic aqueous solutions. Insights about proton hydration
PublicationW artykule podjęto próbę ilościowej analizy widm oscylacyjnych H2O w wodnych roztworach kwasów. Widma H2O dostarczają głównie informacji o stanie strukturalnym cząsteczek wody, wynikającym ze sprzężeń oscylatorów w układzie. Są jednak znacznie trudniejsze w interpretacji niż widma HDO. Widma wodnych roztworów kwasów jednoprotonowych (HCl, HClO4, HPF6) zmierzono posługując się spektroskopią FT-IR w technice osłabionego wewnętrznego...
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Molecular structures of two E-azobenzocrown ethers
PublicationRentgenowska analiza strukturalna monokryształów posłużyła do scharakteryzowania struktury izomerów E dwóch azobenzokoron: 13- i 16-członowej. Oba związki krystalizują w układzie jednoskośnym. W komórce elementarnej, w każdym przypadku znajdują się dwie niezależne cząsteczki, różniące się konformacją, szczególnie łańcucha eterowego. Porównując konformacje ''wolnych'' makrocykli z konformacjami ich kompleksów z jonami metali wskazano,...
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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublicationHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Conformers and hydrogen bond transformations in N-methylpiperidine betaine 2,4-dinitrophenolate crystals
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
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Sonochemical synthesis of rosuvastatin based novel 3-methyleneisoindolin-1-one derivatives as potential anticancer agents
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
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The bioactivity studies of drug-loaded mesoporous silica-polydimethylsiloxane xerogels using FTIR and SEM/XEDS
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