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Wyniki wyszukiwania dla: ATOM W POLU ELEKTRYCZNYM
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Laboratorium Maszyn i Systemów Okrętowych
LaboratoriaBadania maszyn i urządzeń z napędem elektrycznym oraz hydrostatycznym, napędów hybrydowych, serwomechanizmów, badania z obszaru tribologii.
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Sposób ograniczenia wpływu odkształcenia napięcia sieci na dokładność pomiaru impedancji uziemienia metodą techniczną
WynalazkiWynalazek rozwiązuje zagadnienie wyznaczania impedancji uziemienia metodą techniczną w obecności odkształcenia napięcia zasilającego układ pomiarowy. Do ograniczenia wartości prądu pomiarowego stosuje się impedancyjne obciążenie pomiarowe o charakterze indukcyjnym włączone szeregowo z impedancja uziemienia badanego. Wyznacza się zarówno wartość skuteczną tego prądu, jak i wartość skuteczną wywołanego przezeń spadku...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublikacjaThe 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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Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes
PublikacjaGlycosaminoglycans are a wide class of biopolymers showing great lubricating properties due to their structure and high affinity to water. Two of them, hyaluronic acid and chondroitin sulfate, play an important role in articular cartilage lubrication. In this work, we present results of the all-atom molecular dynamics simulations of both molecules placed in water-based solution. To mimic changes of the physiological conditions,...
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublikacjaA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublikacjaThe multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid dispersions collection used...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity 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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Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl3 surface
PublikacjaWe 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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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublikacjaSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Structure and properties of the exopolysaccharides produced by Pseudomonas mutabilis T6 and P. mutabilis ATCC 31014
PublikacjaThis paper presents a study on the purification, primary structure, and rheological properties of exopolysaccharides isolated from cultures of Pseudomonas mutabilis T6 and P. mutabilis ATCC 31014. Both polymers are exopolysaccharides of D-mannose. The mannan isolated from P. mutabilis T6 contains on average about 5% of residual b-D-glucose, in contrast to the mannan from P. mutabilis ATCC 31014, which contained only trace amounts...
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Superconductivity in the Nb-Ru-Ge σ phase
PublikacjaWe show that the previously unreported ternary σ-phase material Nb20.4Ru5.7Ge3.9 (Nb0.68Ru0.19Ge0.13) is a superconductor with a critical temperature of 2.2 K. Temperature-dependent magnetic susceptibility, resistance, and specific-heat measurements were used to characterize the superconducting transition. The Sommerfeld constant γ for Nb20.4Ru5.7Ge3.9 is 91 mJ mol f.u. −1K−2 (∼3 mJ mol atom−1 K−2) and the specific-heat anomaly at...
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Molecular geometry and optical activity of N-nitroso-2,2,6,6-tetramethylpiperidines generated by spontaneous crystallization and inclusion complexation with optically active diols
PublikacjaTrzy N-nitrozo-2,2,6,6-tetrametylopiperydyny, których chiralność wynika z utrudnionej rotacji wokół wiązania N-N posiadającego częściowy charakter wiązania podwójnego poddano badaniom stereochemicznym i spektroskopowym. Badane związki tworzą kompleksy inkluzyjne z optycznie czynnymi gospodarzami - Taddolami, w których N-nitrozo-2,2,6,6-tetrametylopiperydyny przyjmują chiralną konformację co dowodzą ich widma CD wykonane w ciele...
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublikacjaG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
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Elastic scattering of electrons from chloroform
PublikacjaWe present experimental and theoretical cross sections for elastic electron scattering from CHCl3. This is an important target because of its relevance to environmental chemistry and the plasma etching industry as a source of chlorine radicals. The experimental results were obtained at incident electron energies ranging from 0.5 to 800 eV in the 10deg-130deg scattering angle range. Theoretically, the scattering cross sections in...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublikacjaThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Dia- and paramagnetic contributions to magnetizabilities of relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublikacjaIn this paper we present tabulated data for relative diamagnetic and paramagentic contributions to the magnetizability ($\chi$) of the relativistic hydrogenlike atoms with a pointlike, motionless and spinless nucleus of charge $Ze$. Utilizing general analytical formulas for the diamagnetic ($\chi_{d}$) and paramagnetic ($\chi_{p}$) components of $\chi$, recently derived by us [P. Stefa{\'n}ska, 2020] with the aid of the Gordon...
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Decomposition of halogenated nucleobases by surface plasmon resonance excitation of gold nanoparticles
PublikacjaHalogenated uracil derivatives are of great interest in modern cancer therapy, either as chemotherapeutics or radiosensitisers depending on their halogen atom. This work applies UV-Vis spectroscopy to study the radiation damage of uracil, 5-bromouracil and 5- uorouracil dissolved in water in the presence of gold nanoparticles upon irradiation with an Nd:YAG ns-pulsed laser operating at 532nm at dierent uences. Gold nanoparticles...
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Uwarunkowania obsługi transportowej miast elektrobusami na przykładzie Sopotu
PublikacjaPojazdy o napędzie elektrycznym stanowią jeden z filarów realizacji polityki zrównowa-żonej mobilności w miastach i aglomeracjach. Ponad stuletnie doświadczenia w eksploatacji tramwajów, trolejbusów i miejskich kolei elektrycznych zdeterminowały kierunki rozwoju technologicznego tych środków transportu oraz zakres ich wykorzystania w realizacji potrzeb przewozowych mieszkańców obszarów zurbanizowanych. Rozwój nowoczesnych technologii...
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Ochrona przeciwporażeniowa w sieciach i instalacjach niskiego napięcia
PublikacjaUżytkowanie sieci i instalacji elektroenergetycznych jest związane z wieloma zagrożeniami, a jednym z nich jest zagrożenie porażeniem prądem elektrycznym. Obowiązkiem osób projektujących te sieci i instalacje, a także osób odpowiedzialnych za ich eksploatację jest zastosowanie środków zapewniających skuteczną ochronę przeciwporażeniową. Wymagania ochrony przeciwporażeniowej są nadrzędne w stosunku do innych wymagań technicznych,...
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Ruch wirowy wywoływany przez ultradźwięk w płynach z relaksacją
PublikacjaRozprawa doktorska poświęcona jest badaniu ruchu wirowego wywoływanego przez ultradźwięk w różnych modelach płynów z relaksacją. Ma ona charakter teoretyczny, jednak wykorzystanie uzyskanych dzięki niej wyników może przynieść lepsze zrozumienie ruchu wirowego wywoływanego przez siłę akustyczną. W I rozdziale rozprawy przedstawione zostały ogólne rozważania dotyczące akustyki nieliniowej. Rozdział II dotyczy ruchu wirowego wywoływanego...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublikacjaWe 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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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublikacjaAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Electron scattering from 2-methyl–1,3-butadiene,C5H8, molecules: Role of methylation
PublikacjaWe report cross-section results from experimental and theoretical investigations into electron collisions with the 2-methyl–1,3-butadiene [C5H8] molecule. The current results are compared with our previous results for the 1,3-butadiene [C4H6] molecule, a structural homologue of 2-methyl–1,3-butadiene, to investigate how the methylation (the substitution of hydrogen atom by a methyl group) affects the shape and/or magnitude of the...
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Studies on the formation of formaldehyde during 2-ethylhexyl 4-(dimethylamino)benzoate demethylation in the presence of reactive oxygen and chlorine species
PublikacjaIn order to protect the skin from UV radiation, personal care products (PCPS) often contain chemical UV-filters. These compounds can enter the environment causing serious consequences on the water ecosystems. The aim of this study was to examine, the effect of different factors, such as UV light, the presence of NaOCl and H2O2 on the formaldehyde formation during popular UV filter, 2-ethylhexyl 4-(dimethylamino)benzoate (ODPABA)...
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Transparent nanocomposite coatings based on epoxy and layered double hydroxide: Nonisothermal cure kinetics and viscoelastic behavior assessments
PublikacjaLayered double hydroxide (LDH) has a particular place in clay family because of its flame retardant action. The nanoplatelet-like structure of LDH makes possible development of polymer composites with cationic or anionic nature structures in which macromolecules are positioned in between nanoplatelet galleries. In this work, neat epoxy and its transparent nanocomposite coatings with sodium dodecylbenzene sulfonate (SDBS)-modified...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublikacjaHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublikacjaBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublikacjaTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublikacjaMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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Automated measurement method for assessing thermal-dependent electronic characteristics of thin boron-doped diamond-graphene nanowall structures
PublikacjaThis paper investigates the electrical properties of boron-doped diamond-graphene (B:DG) nanostructures, focusing on their semiconductor characteristics. These nanostructures are synthesized on fused silica glass and Si wafer substrates to compare their behaviour on different surfaces. A specialized measurement system, incorporating Python-automated code, was developed for an in-depth analysis of electronic properties under various...
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A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
PublikacjaThe study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06-2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1-M), indicating stronger H-bonding interactions, while TEMPONE shows higher values,...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublikacjaWe 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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Syntheses and Structures of Transition Metal Complexes with Phosphanylphosphinidene Chalcogenide Ligands
PublikacjaThe reactivity of the phosphanylphosphinidene complex [(DippN)2W(Cl)(η2-P-PtBu2)]− (1) toward chalcogens (Ch = Se, S) was studied. Reactions of stoichiometric amounts of 1 with chalcogens in DME yielded monomeric tungsten complexes with phosphanylphosphinidene chalcogenide ligands of the formula tBu2P−P−Ch (Ch = Se (in 2) and S (in 5)), which can be regarded as products of the addition of a chalcogen atom to a P=W bond in starting...
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New pathways for functionalization of phosphorus ligands
PublikacjaThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublikacjaRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublikacjaF1-ATPase is a motor protein that couples the rotation of its rotary γ subunit with ATP synthesis or hydrolysis. Single-molecule experiments indicate that nucleotide binding and release events occur almost simultaneously during the synthesis cycle, allowing the energy gain due to spontaneous binding of ADP to one catalytic β subunit to be directly harnessed for driving the release of ATP from another rather than being dissipated...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublikacjaCysteine–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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Sub‐Nanometer‐Scale Cu9S5 Enables Efficiently Electrochemical Nitrate Reduction to Ammonia
PublikacjaThe sub-nanometer is a key feature size in materials science. Unlike single-atom and nanomaterials, size effects and inter-component cooperative actions in sub-nanomaterials will effective on its performance is more significant. Here, 0.95 nm ordered arrangement Cu9S5 sub-nanowires (Cu9S5 SNWs) are synthesized through the co-assembly effect of inorganic nuclei (Cu9S5) and clusters (phosphotungstic acid-PTA), achieving a significant...
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KMDR INŻ. STANISŁAW RYMSZEWICZ – OFICER WOJSKA POLSKIEGO I POLSKIEJ MARYNARKI WOJENNEJ, INSPEKTOR ELEKTRYK POLSKIEGO REJESTRU STATKÓW, DZIAŁACZ STOWARZYSZENIA ELEKTRYKÓW POLSKICH
PublikacjaW artykule przedstawiono sylwetkę kmdr mgr inż. Stanisława Rymszewicza (1880-1973). Był absolwentem Wydziału Mechanicznego Morskiej Szkoły Inżynieryjnej w Kronsztadzie w Rosji. Oficer mechanik Floty Czarnomorskiej, w latach 1916- 1917 kierował Centralnymi Warsztatami Radiotelegraficznymi pod Sewastopolem, a od czerwca 1916 do rewolucji lutowej 1918 był oficerem radiotelegrafii w Sztabie Dowódcy Floty. Od stycznia 1919 przebywał...
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WPROWADZENIE DO WSPÓŁCZESNEJ BIOTECHNOLOGII - nowy 2024/2025
Kursy OnlineSeria wykładów prowadzona przez Wykładowców z Katedry Biotechnologii i Mikrobiologii na temat aktualnych spraw naukowych z dziedziny Biotechnologii. Wykłady obejmują bieżący zakres zagadnień związanych z nomenklaturą oraz zastosowaniem najnowszych osiągnięć zarówno symulacji obliczeniowych proces biotechnologicznych jak udanych działań na polu eksperymentalnym. Aspekty bioetyczne oraz przepisy legislacyjne również w niewielkim...
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WPROWADZENIE DO WSPÓŁCZESNEJ BIOTECHNOLOGII - Nowy
Kursy OnlineSeria wykładów prowadzona przez chętnych wykładowców z Katedry Biotechnologii Molekularnej i Mikrobiologii na temat bieżących spraw naukowych z dziedziny Biotechnologii. Wykłady obejmują bieżący zakres zagadnień związanych z nomenklaturą oraz zastosowaniem najnowszych osiągnięć zarówno symulacji obliczeniowych proces biotechnologicznych jak udanych działań na polu eksperymentalnym. Aspekty bioetyczne oraz przepisy legislacyjne...
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Synteza i charakterystyka nanokompozytów TiO2 o właściwościach magnetycznych do degradacji zanieczyszczeń organicznych w fazie wodnej
PublikacjaJednym z najczęściej stosowanych fotokatalizatorów jest tlenek tytanu(IV), który charakteryzuje się wysokim potencjałem utleniającym, dobrą stabilnością chemiczną w szerokim zakresie pH i względnie niską ceną. TiO2 wykazuje zdolność do absorpcji światła w zakresie UV, przez co w procesie fotokatalizy efektywnie wykorzystywane jest jedynie od 3 do 5% promieniowania słonecznego. w celu uzyskania fotokatalizatora aktywowanego światłem...
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Diagnostyka i wyjaśnienie aktualnego stanu 40-letniego wiaduktu kolejowego
PublikacjaPraca zawiera krótką ocenę stanu technicznego, opis przeprowadzonych badań nieniszczących in-situ oraz wykonanych modeli MES, służących do przeprowadzenia analiz na poziomie globalnym jak i lokalnym. Przedstawiono i omówiono wyniki analiz numerycznych, wykorzystanych do oceny stanu konstrukcji i mających na celu rozwiązanie sformułowanych problemów badawczych. Wykonane obliczenia na poziomie globalnym z uszczegółowieniem w obrębie...
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The new diphosphanylphosphido complexes of tungsten(VI) and molybdenum(VI). Their synthesis, structures and properties
PublikacjaWe report on the reactivity of R2P–P(Li)–PR’2 (R = tBu, iPr, R’ = NEt2, iPr) towards diimido complexes [(dippN)2MCl2·dme] (M = Mo, W and dipp = 2,6-iPr2C6H3). A series of new complexes with diphosphanylphosphido ligands R2P–P–PR’2 were isolated. The solid-state structures of [(dippN)2M(Cl)(1,2-η-iPr2P–P– PiPr2)] (2Mo and 2W) and [(dippN)2M(Cl){1,2-η-tBu2P–P–P(NEt2)2}] (3Mo and 3W) were established by single-crystal X-ray diffraction...
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Copper(I) iodide ribbons coordinated with thiourea derivatives
PublikacjaTwo products of the reactions of CuI with 1-benzoyl-3-(4-bromophenyl)thiourea and with 1-benzoyl-3-(2-iodophenyl)thiourea have been obtained and characterized, namely poly[[[1-benzoyl-3-(4-bromophenyl)thiourea-κS]-µ3-iodidocopper(I)] acetone hemisolvate], {[CuI(C₁₄H₁₁BrN₂OS)]‧0.5C₃H₆O}ₙ, and poly-[µ₄-iodido-µ₃-iodido-[N-(benzo[d]thiazol-2-yl)benzamide-κN]dicopper(I)], [Cu₂I₂(C₁₄H₁₀N₂OS)]ₙ. Their structures, determined by single-crystal...
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Charge Distribution and Hyperfine Interactions in GdBa2Cu3O7 from First Principles
PublikacjaW rozdziale przedstawiono wyniki obliczeń "z zasad pierwszych" (''ab initio'') struktury elektronowej, rozkładu ładunku i struktury nadsubtelnej, w szczególności gradientu pola elektrycznego (EFG) i składnika kontaktowego pola nadsubtelnego (HFF), nadprzewodnika wysokotemperaturowego o wzorze GdBa2Cu3O7 (Gd123). Do obliczeń wykorzystano metodę FP-LAPW (full-potential linearized augmented plane wave). Efekty związane z oddziaływaniami...
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Crystal and electronic structures of Ni(II) silanethiolates containing flexible diamine ligands
PublikacjaFive nickel(II) complexes containing aliphatic diamines and tri-tert-butoxysilanethiolate ligand have been synthesized for the purpose of studying their structural, spectral (IR, UV–Vis, HF EPR) and thermal properties. Complexes (1)–(5) have been prepared in high yield by reactions of [Ni{SSi(OtBu)3}2(NH3)(H2O)] with 1.3-propanediamine (L1), 1,6-hexanediamine (L2), or 1,7-heptanediamine (L3). The X-ray structures were determined...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...