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Thermodynamic properties of inorganic salts in nonaqueous solvents. V. Apparent molar volumes and compressibilities of divalent transition metal bromides in N,N-dimethylformamide
PublicationZmierzono gęstości i szybkości rozchodzenia się dźwięku roztworów bromków dwuwartościowych metali przejściowych w N,N-dimetyloformamidzie. W oparciu o uzyskane parametry wyznaczono pozorne objętości i ściśliwości molowe. Dokonano analizy oraz zbadano wpływ kompleksowania na wyznaczone wielkości.
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Apparent molar compressibilities and volumes of some 1,1-electrolytes in N,N-dimethylacetamide and N,N-dimethylformamide
PublicationZmierzono gęstości roztworów tetrafenyloboranu sodu, bromku tetrafenylofosfoniowego, bromku sodu i nadchloranu sodu w N, N-dimetyloacetamidzie i N,N-dimetyloformamidzie w zakresie stężeń (0.015 to 0.40) mol·kg-1 w zakresie temperatur od 283.15 K do 333.15 K. Z uzyskanych danych obliczono pozorne i cząstkowe objętości molowe jak również rozszerzalności temperaturowe. Dodatkowo, wartości prędkości rozchodzenia się dźwięku...
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Thermodynamic properties of inorganic salt in nonaqeous solvents. IV. Apparent molar volumes and compressibilities of divalent transition-metal bromides and chlorides in acetonitrile
PublicationWykonano pomiary gęstości roztworów chlorków i bromków w acetonitrylu w temperaturze 288.15, 293.15, 298.15, 303.15, 308.15, 313.15 K oraz pomiar szybkości rozchodzenia się dźwięku w badanych roztworach w temperaturze 298.15 K. Uzyskane wartości pozwoliły wyznaczyć pozorne objętości molowe oraz pozorne adiabatyczne ściśliwości, których wartości oraz zmiany ze stężeniem tłumaczone są obecnością złożonych układów komplesów w roztworze.
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Thermodynamic properties of inorganic salts in nonaqueous solvents. III. Apparent molar volumes and compressibilities of divalent transition-metal chlorides in N,N-dimethylformamide
PublicationZmierzono gęstości i szybkości dźwięku dla roztworów chlorków dwuwartościowych metali przejściowych w N,N-dimetyloformamidzie. W oparciu o uzyskane wyniki wyznaczono pozorne objętości molowe, cząstkowe objętości molowe, rozszerzalności izobaryczne oraz ściśliwości adiabatyczne. Dokonano analizy oraz zbadano wpływ kompleksowania na wyznaczone wielkości.
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Apparent molar volume and compressinility of tetrabutylphosphonium bromide in various solvents
PublicationW oparciu o pomiary gęstości wyznaczono pozorne objętości molowe bromku czero-n-butylofosfoniowego w etanolu, 1-propanolu, 1-butanolu, acetonie i acetonitrylu w przedziale temperatur od 288,15 K do 323,15 K. Ponadto zmierzone w 298,15 K szybkości rozchodzenia się dźwięku w badanych cieczach pozwoliły obliczyć pozorne ściśliwości adiabatyczne bromku. Wielkości pozorne ekstrapolowano do nieskończenie rozcieńczonego stężenia w celu...
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Thermodynamic Properties of Inorganic Salts in Nonaqueous Solvents. VI. Apparent Molar Volumes, Expansibilities, and Compressibilities of Divalent Transition Metal Ions in Methanol and Dimethylsulfoxide
PublicationThe temperature dependence of the density of divalent transition metal perchlorates in dimethylsulfoxide as well as cobalt(II), nickel(II) perchlorates, and copper(II) trifluoromethanesulfonate in methanol was determined. Moreover, sound velocities for solutions of cobalt(II), nickel(II) perchlorates, and copper(II) trifluoromethanesulfonate in methanol have been measured at 298.15 K. From these data, the partial molar volumes,...
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Apparent Molar Volumes and Isentropic Compressibilities of Tetraalkylammonium Bromides in Aqueous Propane-1,2-diol. An Attempt to Design Hydraulic Liquids
PublicationApparent molar volumes and apparent molar compressibilities for tetramethylammonium, tetraethylammonium, tetrapropylammonium, and tetrabutylammonium bromides in water, propane-1,2-diol, and water−propane-1,2-diol mixtures (mass fraction: 0.25, 0.50, and 0.75) have been determined from solution density measurements at T = 288.15, 293.15, 298.15, 303.15, 308.15, 313.15, and 318.15 K and sound velocity measurements at T = 298.15 K...
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Physical and Thermophysical Properties of 1-Hexyl-1,4-diaza[2.2.2]bicyclooctanium Bis(trifluoromethylsulfonyl)imide Ionic Liquid
PublicationOwing to their unique properties, ionic liquids (ILs) have become a real alternative to organic compounds. Nowadays, ILs are commonly used in a number of areas such as chemical synthesis and separation techniques. However, ionic liquids continue to have a limited applicability in industry because the information on their physical and chemical properties is not readily available. This paper presents, for the first time, the results...
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Apparent Molar Volumes and Expansivities of Ionic Liquids Based on N-Alkyl-N-methylmorpholinium Cations in Acetonitrile
PublicationDensities of some acetonitrile solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octylmorpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide were measured at T = (298.15− 318.15) K and at atmospheric pressure....
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CPLFD-GDPT5: High-resolution gridded daily precipitation and temperature data set for two largest Polish river basins
PublicationThe CHASE-PL (Climate change impact assessment for selected sectors in Poland) Forcing Data–Gridded Daily Precipitation & Temperature Dataset–5 km (CPLFD-GDPT5) consists of 1951–2013 daily minimum and maximum air temperatures and precipitation totals interpolated onto a 5 km grid based on daily meteorological observations from the Institute of Meteorology and Water Management (IMGW-PIB; Polish stations), Deutscher Wetterdienst...
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G2DC-PL+: a gridded 2 km daily climate dataset for the union of the Polish territory and the Vistula and Odra basins
PublicationG2DC-PL+, a gridded 2 km daily climate dataset for the union of the Polish territory and the Vistula and Odra basins, is an update and extension of the CHASE-PL Forcing Data – Gridded Daily Precipitation and Temperature Dataset – 5 km (CPLFD-GDPT5). The latter was the first publicly available, high-resolution climate forcing dataset in Poland, used for a range of purposes including hydrological modelling and bias correction of...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublicationIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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Jahn-Teller and related conical intersections in the benzene radical cation and the monofluoro derivate
PublicationThe multi-state multi-mode vibronic interactions in the benzene radical cation and its monofluoro derivative have been investigated theoretically, based on high-level electronic structure calculations for the system parameters and a quantum treatment of the nuclear motion. The available experimental data are well reproduced. The interplay of different vibronic coupling mechanisms is pointed out leading to multiple nonadiabatic...
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Simplified AutoDock force field for hydrated binding sites
Publicationhas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublicationThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
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Fusion-based Representation Learning Model for Multimode User-generated Social Network Content
PublicationAs mobile networks and APPs are developed, user-generated content (UGC), which includes multi-source heterogeneous data like user reviews, tags, scores, images, and videos, has become an essential basis for improving the quality of personalized services. Due to the multi-source heterogeneous nature of the data, big data fusion offers both promise and drawbacks. With the rise of mobile networks and applications, UGC, which includes...
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Simple SIR models with Markovian control
PublicationWe consider a random dynamical system, where the deterministic dynamics are driven by a finite-state space Markov chain. We provide a comprehensive introduction to the required mathematical apparatus and then turn to a special focus on the susceptible-infected-recovered epidemiological model with random steering. Through simulations we visualize the behaviour of the system and the effect of the high-frequency limit of the driving...
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Challenges in Reporting the COVID-19 Spread and its Presentation to the Society
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Thermodynamic study of binary mixtures of toluene with ionic liquids, 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-hexyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide and 1-butylpyridinium bis(trifluoromethylsulfonyl)imide
PublicationDensities, refractive indices and viscosities at 293.15, 298.15, 303.15, 308.15 and 313.15 K of binary mixtures of toluene with 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-hexyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide and 1-butylpyridinium bis(trifluoromethylsulfonyl)imide have been measured over the miscible region at p = 0.1 MPa. From the experimental data, values of excess molar volume,...
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imPlatelet classifier: image‐converted RNA biomarker profiles enable blood‐based cancer diagnostics
PublicationLiquid biopsies offer a minimally invasive sample collection, outperforming traditional biopsies employed for cancer evaluation. The widely used material is blood, which is the source of tumor-educated platelets. Here, we developed the imPlatelet classifier, which converts RNA-sequenced platelet data into images in which each pixel corresponds to the expression level of a certain gene. Biological knowledge from the Kyoto Encyclopedia...
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Studies on formation and percolation in ionic liquids/TX-100/water microemulsions
PublicationTernary microemulsion systems of H2O/Triton X-100/[BMIM][Tf2N], and H2O/Triton X-100/[BMIM][PF6] were prepared, compared and characterized for phase behavior for different water/surfactant ratios, at 25 °C. It was found that a change of an anion structure in the ionic liquids determines the total monophasic area of the systems. A liquid crystalline mesophase was detected in H2O/Triton X-100/[BMIM][PF6]. The microemulsion domains...
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Assessment and design of greener deep eutectic solvents – A multicriteria decision analysis
PublicationDeep eutectic solvents (DES) are often considered as green solvents because of their properties, such as negligible vapor pressure, biodegradability, low toxicity or natural origin of their components. Due to the fact that DES are cheaper than ionic liquids, they have gained many applications in a short period of time. However, claims about their greenness sometimes seem to be exaggerated. Especially, bearing in mind lots of data...
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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublicationA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Density, sound velocity, viscosity, and refractive index of new morpholinium ionic liquids with amino acid-based anions: Effect of temperature, alkyl chain length, and anion
PublicationIn this work, room temperature synthesis of twenty new ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 4, 6, 8) cation and N-acetyl-L-amino acid anions (L-alaninate, L-valinate, L-leucinate, L-isoleucinate) was described. The synthesized ILs were characterized by various spectroscopic techniques and high-resolution mass spectrometry. Furthermore, density (ρ), sound velocity (v), viscosity (η)...
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Isoprostanes-Biomarkers of Lipid Peroxidation: Their Utility in Evaluating Oxidative Stress and Analysis
PublicationIsoprostanes (IsoPs) are key biomarkers for investigating the role of free radical generation in the pathogenesis of human disorders. To solve IsoPs-related problems with regard to isoprostanes, analytical tools are required. This paper reviews the problems and trends in this field focusing on the methodology for assaying biomarkers in exhaled breath condensate (EBC) samples. A large amount of work has been done in the qualitative...
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Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
PublicationIntermolecular interactions in aqueous solutions are crucial for virtually all processes in living cells. ATR-FTIR spectroscopy is a technique that allows changes caused by many types of such interactions to be registered; however, binary solutions are sometimes difficult to solve in these terms, while ternary solutions are even more difficult. Here, we present a method of data pretreatment that facilitates the use of the Parallel...
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Solvent dependency of carbon dioxide Henry's constant in aqueous solutions of choline chloride-ethylene glycol based deep eutectic solvent
PublicationThe Henry's constants of carbon dioxide absorbed in aqueous solutions of ethaline (choline chloride-ethylene glycol) were determined for temperatures ranging from 303.15 to 323.15 K based on solubility measurement at CO2 pressure ranging from 0 to 6 bar (0.6 MPa). These studies revealed that the Henry's constant increased with the increase of temperature. Data indicated the highest capacity of CO2 absorption is obtained for ethaline...
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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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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublicationInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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Solvation phenomena in ternary system tetramethylurea-methylacetamide-water: Insights from volumetric, compressibility and FTIR analysis
PublicationThe properties of the ternary systems N,N,N’,N’-tetramethylurea - N-methylacetamide - water were investigated using Fourier-transform infrared spectroscopy (FTIR), volumetric and compression measurements. Densities and sound velocities were determined in order to obtain the apparent molar volumes (VΦ) and apparent molar isentropic compressions (ΚS,Φ). These values were then extrapolated to infinite dilution. Additionally, interaction parameters...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Calculation of electron scattering lengths on Ar, Kr, Xe, Rn and Og atoms
PublicationFocusing on the noble gases, we calculate the scattering potential using the Dirac-Coulomb Hamiltonian supplemented with a model polarization potential. We determine the scattering lengths using two methods, namely phase shifts for very small scattering energies and the shape of the wave function for zero scattering energy. We compare our theoretical electron scattering length results on Ar, Kr and Xe atoms with existing experimental...
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Low energy inelastic electron scattering from carbon monoxide: I. excitation of the a3Π, a’3Σ+ and AΠ1 electronic states.
PublicationDifferential scattering cross sections for electron excitation of the three lowest excited electron states of carbon monoxide are obtained experimentally using low-energy electron energy-loss spectroscopy and theoretically using the R-matrix method. The incident electron energies range from near-threshold of 6.3 eV to 20 eV. Experimental scattering angles range from 20◦ to 120◦. The normalization of the experimental cross sections...
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Effect of temperature and composition on physical properties of deep eutectic solvents based on 2-(methylamino)ethanol – measurement and prediction
PublicationNovel deep eutectic solvents were synthesized using 2-(methylamino)ethanol as hydrogen bond donor with tetrabutylammonium bromide or tetrabutylammonium chloride or tetraethylammonium chloride as hydrogen bond acceptors. Mixtures were prepared at different molar ratios of 1:6, 1:8 and 1:10 salt to alkanolamine and then Fourier Transform Infrared Spectroscopy measurements were performed to confirm hydrogen bonds interactions between...
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Spectroscopic evaluation on pseudopolymorphs of sodium naproxen
PublicationThis paper demonstrates the assessment of vibrational spectroscopy methods such as middle infrared, near infrared and Raman spectroscopy (FTIR, FT-NIR, Raman) for the identification of pseudopolymorphic forms of a model active pharmaceutical ingredient (API) - sodium naproxen (NpxNa). NpxNa, in the form of three different pseudopolymorphs, was investigated by methods dedicated for solid state characterization: DSC (differential...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublicationThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Novel Tools for Comprehensive Functional Analysis of LDLR (Low-Density Lipoprotein Receptor) Variants
PublicationFamilial hypercholesterolemia (FH) is an autosomal-dominant disorder caused mainly by substitutions in the low-density lipoprotein receptor (LDLR) gene, leading to an increased risk of premature cardiovascular diseases. Tremendous advances in sequencing techniques have resulted in the discovery of more than 3000 variants of the LDLR gene, but not all of them are clinically relevant. Therefore, functional studies of selected variants...
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Synthesis and Structure of Novel Hybrid Compounds Containing Phthalazin-1(2H)-imine and 4,5-Dihydro-1H-imidazole Cores and Their Sulfonyl Derivatives with Potential Biological Activities
PublicationA novel hybrid compound—2-(4,5-dihydro-1H-imidazol-2-yl)phthalazin-1(2H)-imine (5) was synthesized and converted into di-substituted sulfonamide derivatives 6a–o and phthalazine ring opening products—hydrazonomethylbenzonitriles 7a–m. The newly prepared compounds were characterized using elemental analyses, IR and NMR spectroscopy, as well as mass spectrometry. Single crystal X-ray diffraction data were collected for the representative...
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Theoretical and experimental study on scattering of low-energy electrons by dimethyl and diethyl ethers
PublicationWe report a joint theoretical and experimental investigation on low-energy electron scattering by dimethyl and diethyl ethers. The experimental elastic differential cross sections were measured at impact energies from 1 eV up to 30 eV and scattering angle range of 10◦ to 130◦. Theoretical elastic differential, integral and momentum-transfer cross sections are calculated at impact energies up to 30 eV, employing the Schwinger multichannel...
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FTIR, Raman spectroscopy and HT-XRD in compatibility study between naproxen and excipients
PublicationDetection of incompatibility between an active pharmaceutical ingredient (API) and excipients, including the selection of the most biopharmaceutical advantageous excipients is extremely important in the pre-formulation process of developing a solid dosage form technology. Therefore, having fast and reliable methods for identifying incompatibility is fundamental in pharmaceutical technology. For this purpose, combined Fourier transform...
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Genome-Wide DNA Methylation and Gene Expression in Patients with Indolent Systemic Mastocytosis
PublicationMastocytosis is a clinically heterogenous, usually acquired disease of the mast cells with a survival time that depends on the time of onset. It ranges from skin-limited to systemic disease, including indolent and more aggressive variants. The presence of the oncogenic KIT p. D816V gene somatic mutation is a crucial element in the pathogenesis. However, further epigenetic regulation may also affect the expression of genes that...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublicationWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublicationWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Professional activity, gender and disease-related emotions: The impact on parents' experiences in caring for children with phenylketonuria
PublicationIntroduction: Clinical management of rare diseases often fails to acknowledge the challenges faced by caregivers.Whilst management of phenylketonuria (PKU) may not be considered as dire as other conditions, most studiesprimarily concentrate on clinical issues, dietary adherence, or the quality of life of the PKU patients, leavingcaregivers in the background. The aim of the study was to evaluate the psychosocial...
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First detection of spectral resonance structures of the ionospheric Alfvén resonance in ULF/ELF magnetic field recorded at Suwałki, Poland
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“Electromagnetic ULF/ELF Fields on Earth and in Space” Conference, Warsaw, Poland, 2019. Preface
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