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Search results for: PHYSICAL AND CHEMICAL ACTIVATION
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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Exploring synergistic effects in physical-chemical activation of Acorus calamus for water treatment solutions
PublicationThe research proposed a novel method of obtaining sorption material from readily available Acorus calamus bio- mass through a combination of physical and chemical activation processes. The material with the highest specific surface area (1652 m2 g−1) was obtained by physical activation with CO2, followed by chemical activation with KOH. Reversing the order of activation methods resulted in a lower specific surface area (1014 m2...
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Physical-chemical processes of diamond grinding
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Tables of Physical and Chemical Constants
Open Research DataFile contains short tables of physical and chemical constants that might be of use during the physics laboratory classes run in the Institute of Naval Architecture and Ocean Engineering.
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A history of the physical and chemical stability of pharmaceuticals : a review
Publication: There is a great need for a broad range review of stability tests of active pharmaceutical ingredients (APIs) in comparison with current requirements contained in the pharmacopoeia. This review focuses on a pharmaceutical history of physical and chemical stability determination. Traditional knowledge must be considered in the context of physical stability, while new knowledge must be applied and acquired in terms of identification...
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Chemical structures and physical properties of cured segmental polyurethanes
PublicationPrzedmiotem badań były poliuretany (PUR) segmentowe otrzymywane w dwuetapowej syntezie oligomerycznego α,ω-dihydroksy(adypinianu etylenowo-butylenowego) oraz dwóch różnych aromatycznych diizocyjanianów: 4,4'-diizocyjanianu difenylenometanu (MDI) albo MDI modyfikowanego diizocyjanianem karbodiimidu. Na etapie przedłużania łańcucha, oprócz typowo używanego do tego celu 1,4-butanodiolu, stosowano triol - 1,3-dihydroksy-2-(hydroksymetyleno)propan...
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Chapter 14. Physical and chemical interaction of componenets in food systems
PublicationBiałka, lipidy, sacharydy, składniki mineralne, woda i inne związki występują w żywności w postaci roztworów i różnych mikrostruktur - kropelek, globulek, kryształów, włókienek i błon. Reaktywne grupy funkcyjne tych składników wchodzą w warunkach przechowywania i obróbki, szczególnie po zniszczeniu oryginalnych struktur, w interakcje wpływające na barwę, zapach, smak i reologiczne właściwości żywności. W technologii żywności wykorzystuje...
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Physical, Chemical and Mechanical Properties of Novel Poly(Urethaneamideimide)s
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Synthesis, physical and chemical properties of polyetherurethanes modified by natural antioxidant
PublicationOtrzymano nowe polieterouretany modyfikowane witaminą E. Ten naturalny przeciwutleniacz związany został z makrocząsteczkami w postaci bocznych odgałęzień poprzez wiązanie eterowe lub uretanowe, zależnie od użytego w syntezie jednego z dwóch rodzajów otrzymanych uprzednio monomerów. Polimery scharakteryzowano mierząc wytrzymałość na rozciąganie i twardość oraz absorpcję wody i oleju słonecznikowego. Odporność chemiczną badano oznaczając...
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Crystal structure, chemical bonding, and physical properties of layered AIrSn2 (A = Sr and Ba)
PublicationWe report the experimental and theoretical investigation of structure, chemical bonding interactions, and physical properties of new ternary stannides AIrSn2 (A = Sr and Ba). AIrSn2 (A = Sr and Ba) crystallizes in the orthorhombic Re3B-type structure with the space group Cmcm (No. 64). According to single-crystal X-ray diffraction results, the structure of AIrSn2 (A = Sr and Ba) can be considered as a Zintl-type compound with heterogeneous...
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Characterization of the Physical, Chemical, and Adsorption Properties of Coal-Fly-Ash–Hydroxyapatite Composites
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Physical, chemical and biochemical properties of Western Siberia Sphagnum and Carex peat soils
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Physical, Chemical and Biological Changes in the Gulf of Gdańsk Ecosystem (Southern Baltic Sea).
PublicationPrzedstawiono fizyczne, chemiczne i biologiczne zmiany zachodzące w ekosystemie Zatoki Gdańskiej (Południowy Bałtyk. Opisano klimat (temp. wody, opady poziom morza, zasolenie), fluktuację stężeń związków biogennych (azotany,fosforany, krzemiany), poziom organicznych zanieczyszczeń (POP´s, PcB´, pestycydy, WWA) oraz zmiany w biologicznym życiu morza.
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Chemical, Physical, and Mechanical Properties of 95-Year-Old Concrete Built-In Arch Bridge
PublicationThis research aimed to determine the durability and strength of an old concrete built-in arch bridge based on selected mechanical, physical, and chemical properties of the concrete. The bridge was erected in 1925 and is located in Jagodnik (northern Poland). Cylindrical specimens were taken from the side ribs connected to the top plate using a concrete core borehole diamond drill machine. The properties of the old concrete were...
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Removal of indicator bacteria from treated wastewater using physical and chemical methods. Pilot plant study.
PublicationEven after highly efficient biological processes the effluents from wastewater treatment plants may contain significant number of fecal bacteria, from 104 to 106 CFU/100 mL. Since no standards are set on the bacteriological quality of treated wastewater in Poland the elimination of bacterial contaminants is not a priority in wastewater treatment policy. Thus microbiological hazards become particularly significant in the situation...
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Biomass-based activated carbons produced by chemical activation with H3PO4 as catalysts for the transformation of α-pinene to high-added chemicals
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Chemical structures, rheological and physical properties of biopolyols prepared via solvothermal liquefaction of Enteromorpha and Zostera marina biomass
PublicationIn this work, liquefied biomass from the Baltic Sea was used for the preparation of rigid polyurethane (PUR) foams. The biomass contained 10 wt% of Enteromorpha macroalgae and 90 wt% of Zostera marina seagrass characterized by a high content of cellulose. The influence of time, temperature and the type of solvent on the efficiency of the liquefaction process and properties of biopolyols was determined. Obtained materials were analyzed...
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Dissolved and colloidal organic nitrogen removal from WWTP effluents and reject waters using physical-chemical processes
PublicationFour physical-chemical processes were compared in terms of the efficiencies of dissolved and colloidal organic nitrogen (DON and CON) removal from the secondary effluents (SE) and reject water from full-scale biological nutrient removal activated sludge systems. Adsorption on activated carbon was most efficient and allowed to remove from the SE up to 80% and 100% of DON and CON, respectively. High efficiencies of DON removal from...
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Two-step Conversion of Crude Glycerol Generated by Biodiesel Production into Biopolyols: Synthesis, Structural and Physical Chemical Characterization
PublicationIn this work biopolyols were synthesized via two-step process from crude glycerol and castor oil. For better evaluation of analyzed process, the impact of its time and temperature on the structure and properties of biopolyols was determined. Obtained results fully justified conducting of synthesis in two steps. Prepared materials were characterized by hydroxyl value and water content comparable to polyols industrially applied in...
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Influence of the Tool Rotational Speed on Physical and Chemical Properties of Dissimilar Friction-Stir-Welded AA5083/AA6060 Joints
PublicationAluminum alloys have been successfully used in the railroad and automotive industries because of their potential to significantly reduce component weights, and their good mechanical and anti-corrosion properties. Problems with joining aluminum alloys are characterized by low weldability, which influences the need for studies focused on unconventional methods. The environmentally friendly and low-cost friction-stir-welding method...
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JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
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Synthesis, physical–chemical properties and in vitro photodynamic activity against oral cancer cells of novel porphyrazines possessing fluoroalkylthio and dietherthio substituents
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Synergistic effect of carbon fibers and carbon nanotubes on improving thermal stability and flame retardancy of polypropylene: a combination of a physical network and chemical crosslinking
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TELLUS SERIES B-CHEMICAL AND PHYSICAL METEOROLOGY
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Correction: Synergistic effect of carbon fibers and carbon nanotubes on improving thermal stability and flame retardancy of polypropylene: a combination of a physical network and chemical crosslinking
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Effect of particle size of aluminosilicate microspheres on the change of hydration heat of cement mortars and selected physical, chemical, and mechanical properties.
Open Research DataThis subject of the work is the study of selected properties of cement mortars containing two fractions of aluminosilicate microspheres with grain size in the range of 125 to 250 μm and from 250 to 500 μm. Mortar mixtures with ordinary Portland cement (OPC 42.5R) and three substitution rates of cement by microspheres, 1.5%, 3.5%, and 5.0%, were investigated....
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Wpływ procesu suszenia osadów ściekowych na wybrane parametry fizykochemiczne = Influence of the drying process on selected physical and chemical properties od sewage sludge
PublicationCelem pracy było porównanie zmian właściwości fizykochemicznych w wyniku zastosowanego procesu suszenia osadów ściekowych. W badaniach wykorzystano osady ściekowe: odwodniony mechanicznie w prasach komorowych oraz wysuszony w suszarce bębnowej w spalarni osadów ściekowych GOŚ Gdynia-Dębogórze
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Physical and Chemical Aspects of the Study of Clusters Nanostructures and Nanomaterials
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Physical and chemical basis of energy generation
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ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
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Physical and chemical basis of energy generation - 2023
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Physical and chemical basis of energy generation - 2024
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Physical and chemical basis of energy generation - GT 2021-2022
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Physical and chemical basis of energy generation - GT 2021-2022 laboratory
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublicationCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublicationIn this work, we have synthesized 5-thiocyanato-2′-deoxyuridine (SCNdU) along with the C6-deuterated nucleobase 5-thiocyanatouracil (6-D-SCNU) and studied their reactions with radiation-produced electrons. ESR spectra in γ-irradiated nitrogen-saturated frozen homogeneous solutions (7.5 M LiCl in H2O or D2O) of these compounds show that electron-induced S–CN bond cleavage occurs to form a thiyl radical (dU-5-S˙ or 6-D-U-5-S˙) and...
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Preparation of platinum modified titanium dioxide nanoparticles with the use of laser ablation in water
PublicationWe report on the preparation method of nanocrystalline titanium dioxide modified with platinum by using nanosecond laser ablation in liquid (LAL). Titania in the form of anatase crystals has been prepared in a two-stage process. Initially, irradiation by laser beam of a titanium metal plate fixed in a glass container filled with deionized water was conducted. After that, the ablation process was continued, with the use of a platinum...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublicationWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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Hydroperoxyl radical and formic acid formation from common DNA stabilizers upon low energy electron attachment
Publication2-Amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) and ethylenediaminetetraacetic acid (EDTA) are key components of biological buffers and are frequently used as DNA stabilizers in irradiation studies. Such surface or liquid phase studies are done with the aim to understand the fundamental mechanisms of DNA radiation damage and to improve cancer radiotherapy. When ionizing radiation is used, abundant secondary electrons are formed...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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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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Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide
PublicationW niniejszej pracy za pomocą spektroskopii ATR FTIR sprawdzano możliwość zastosowania tetrafenyloboranu tetrafenylofosfoniowego w metodzie elektrolitu wzorcowego, służącej do podziału wielkości termodynamicznych elektrolitów w dimetylosulfotlenku na udziały jonowe. Jednoznacznie stwierdzono, że poza termodynamiczne założenie o identycznych oddziaływaniach jonów w elektrolicie wzorcowym z cząsteczkami DMSO jest nieprawdziwe. Uzyskane...
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Characteristics of hydration water around hen egg lysozyme as the protein model in aqueous solution. FTIR spectroscopy and molecular dynamics simulation
PublicationW niniejszej pracy przedstawiono wyniki badań dotyczące hydratacji białka modelowego - lizozymu z jaja kurzego w roztworze wodnym. Wiodącą techniką stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Analiza widma HDO przy pomocy "metody widm zaburzonych" pozwoliła na wyizolowanie widma wody zaburzonej przez lizozym, a tym samym...
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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationSingle kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in solvation shell change along with the nature of neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water is not very different from bulk water. The local values of...
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Energy levels in CaWO4:Tb3+ at high pressure
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Comparison of quenching mechanisms in Gd3Al5−xGaxO12:Ce3+ (x = 3 and 5) garnet phosphors by photocurrent excitation spectroscopy
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Temperature effect on the emission spectra of narrow band Mn4+phosphors for application in LEDs
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Spectroscopic properties and location of the Tb3+ and Eu3+ energy levels in Y2O2S under high hydrostatic pressure
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Spectroscopic properties and location of the Ce3+ energy levels in Y3Al2Ga3O12 and Y3Ga5O12 at ambient and high hydrostatic pressure
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Reply to the ‘Comment on “Spectroscopic properties and location of the Ce3+ energy levels in Y3Al2Ga3O12 and Y3Ga5O12 at ambient and high hydrostatic pressure”’ by Y. Wang, M. Głowacki, M. Berkowski, A. Kamińska and A. Suchocki, Phys. Chem. Chem. Phys., 2019, 21, DOI: 10.1039/C8CP06154H
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Study of persistent luminescence and thermoluminescence in SrSi2N2O2:Eu2+,M3+(M = Ce, Dy, and Nd)
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Spectroscopic properties of high-temperature sintered SrS:0.05%Ce3+ under high hydrostatic pressure
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Spectroscopic properties and location of the Tb3+ and Eu3+ energy levels in Y2O2S under high hydrostatic pressure
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Peculiar hydrogen bonding behaviour of water molecules inside the aqueous nanochannels of lyotropic liquid crystals
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Unusual cis-diprotonated forms and fluorescent aggregates of non-peripherally alkoxy-substituted metallophthalocyanines
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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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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublicationIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublicationThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Are stabilizing osmolytes preferentially excluded from the protein surface? FTIR and MD studies
PublicationInteractions between osmolytes and hen egg white lysozyme in aqueous solutions were studied by means of FTIR spectroscopy and molecular dynamics. A combination of difference spectra method and chemometric analysis of spectroscopic data was used to determine the number of osmolyte molecules interacting with the protein, and the preferential interaction coefficient in presented systems. Both osmolytes – L-proline and trimethylamine-N-oxide...
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Water-mediated long-range interactions between the internal vibrations of remote proteins
PublicationIt is generally acknowledged that the mobility of protein atoms and the mobility of water molecules in the solvation layer are connected. In this article, we answer the question whether a similar interdependence exists between the motions of atoms of proteins separated by the hydration layers of variable thickness. The system consisted of a kinesin catalytic domain and a tubulin dimer. It was studied using molecular dynamics simulations....
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Creation of mesopores in carbon nanotubes with improved capacities for lithium ion batteries
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Dynamics and stability of icosahedral Fe–Pt nanoparticles
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Reactivity induced at 25 K by low-energy electron irradiation of condensed NH3-CH3COOD (1:1) mixture
PublicationW wyniku bombardowania niskoenergetycznymi elektronami skondensowanej mieszaniny kwasu octowego (CH3COOD) i amoniaku (NH3) następuje synteza najprostszego aminokwasu - glicyny - bez potrzeby dodatkowej aktywacji termicznej. Filmy molekularne przed i po bombardowaniu elektronami były badane techniką HREELS.
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Solvation of 2-(hydroxymethyl)-2,5,7,8-tetramethyl-chroman-6-ol revealed by circular dichroism: a case of chromane helicity rule breaking
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Soft modes of the dielectric response in the twist–bend nematic phase and identification of the transition to a nematic splay bend phase in the CBC7CB dimer
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Generalization of the elastic network model for the study of large conformational changes in biomolecules
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The HAlF4 superacid fragmentation induced by an excess electron attachment
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Dissociative electron attachment to gas phase thiothymine: experimental and theoretical approaches
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Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
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Oxidizing CO2 with superhalogens
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The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6
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Dissociative electron attachment to HGaF4 Lewis–Brønsted superacid
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Mechanisms of carbon monoxide hydrogenation yielding formaldehyde catalyzed by the representative strong mineral acid, H2SO4, and Lewis–Brønsted superacid, HF/AlF3
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Elastic moduli of biological fibers in a coarse-grained model: crystalline cellulose and β-amyloids
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Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
PublicationZbadano limonen metodami spektroskopii absorpcyjnej, elektronowej, fotojonizacyjnej. Wyniki porównano z obliczeniami ab initio. Otrzymano strukturę wibracyjną molekuły.
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Influence of temperature and interactions with ligands on dissociation of dsDNA and ligand-dsDNA complexes of various types of binding : an electrochemical study.
PublicationSeveral medicinally important compounds that bind to dsDNA strands via intercalation (C-1311, C-1305, EtBr), major groove binding (Hoechst 33258) and covalent binding (cis-Pt) were examined. The obtained results suggest that both the transfer of conformation B to C and the denaturation process, for the ligand-dsDNA complexes, except for covalently bound cis-Pt, took place at higher temperatures compared to the unbound helix. Furthermore,...
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Effects of acceptor doping on a metalorganic switch: DFT vs. model analysis
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Efficient sampling of high-energy states by machine learning force fields
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Hydrophobic hydration and pairwise hydrophobic interaction of Lennard-Jones and Mie particles in different water models
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
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Dissociative ionization dynamics of dielectric gas C3F7CN
PublicationFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined experimental and theoretical study on its ionization dynamics probed in the 0-100 eV energy range. We exploited the total ion collection technique to determine the absolute ionization cross section, mass spectrometry to determine the fragment branching ratios and ab initio nonadiabatic molecular...
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Why is the cubic structure preferred in newly formed ice?
PublicationMolecular dynamics was employed to explain the preference for the cubic structure in newly formed crystals of ice. The results showed that in supercooled liquid water the molecules connected by hydrogen bonds are more likely to adopt relative orientations similar to the ones characteristic for cubic ice. The observed preference for certain relative orientations of molecules in the hydrogen-bonded pairs results in the higher probability...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublicationThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublicationInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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How water mediates the long-range interactions between remote protein molecules
PublicationThe high crowding of macromolecules in the cytoplasm affects the processes that occur inside a living cell. It can, for example, promote the forming of various loosely connected structures of proteins. It also means that bulk water is, essentially, not present there. The relatively thin layer of solvent that separates macromolecules may be able to participate in the long-range interactions between them and make them respond to...
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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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Multicomponent ionic liquid CMC prediction
PublicationWe created a model to predict CMC of ILs based on 704 experimental values published in 43 publications since 2000. Our model was able to predict CMC of variety of ILs in binary or ternary system in a presence of salt or alcohol. The molecular volume of IL (Vm), solvent-accessible surface (Sˆ), solvation enthalpy (DsolvGN), concentration of salt (Cs) or alcohol (Ca) and their molecular volumes (Vms and Vma, respectively) were chosen...
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
PublicationThe understanding of the 5-bromouracil (BrU) based photosensitization mechanism of DNA damage is of large interest due to the potential applications in photodynamic therapy. Photoinduced electron transfer (ET) in BrU labeled duplexes comprising the 50 -GBrU or 50 -ABrU sequence showed that a much lower reactivity was found for the 50 -GBrU pattern. Since the ionization potential of G is lower than that of A, this sequence selectivity...
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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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Electronic structure and time-dependent description of rotational predissociation of LiH
PublicationThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
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Water-mediated influence of a crowded environment on internal vibrations of a protein molecule
PublicationThe influence of crowding on the protein inner dynamics is examined by putting a single protein molecule close to one or two neighboring protein molecules. The presence of additional molecules influences the amplitudes of protein fluctuations. Also, a weak dynamical coupling of collective velocities of surface atoms of proteins separated by a layer of water is detected. The possible mechanisms of these phenomena are described....
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Superconductivity in CaBi2
PublicationSuperconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at Tc is DC/gTc = 1.41, confirming bulk superconductivity;...
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On the relationship between the structural and volumetric properties of solvated metal ions in O-donor solvents using new structural data in amide solvents
PublicationThe structures of the N,N-dimethylformamide (dmf), N,N-dimethylacetamide (dma), and N,N-dimethylpropionamide (dmp) solvated strontium and barium ions have been determined in solution using large angle X-ray scattering and EXAFS spectroscopy. The strontium ion has a mean coordination number (CN) between 6.2 and 6.8, and the barium ion has a mean CN between 7.1 and 7.8 in these amide solvents. The non-integer numbers indicates that...
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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublicationAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
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Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...