Search results for: ATOM-MOLECULE COLLISIONS
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Data on hydrogen migration in cation-induced dissociation of furan molecules
Open Research DataThe data include furan luminescence spectra obtained in collisions with H3+ and C+ cations and theoretical spectra of OH and CH radicals published in [1].
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Open Research DataThis data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
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EFEKTYWNOŚĆ STOSOWANIA ZDERZAKÓW STYROPIANOWYCH POMIĘDZY ZDERZAJĄCYMI SIĘ KONSTRUKCJAMI STALOWYMI
PublicationPodczas wstrząsów sejsmicznych o różnym natężeniu, wielokrotnie obserwowano zjawisko zde-rzania się konstrukcji ze sobą sąsiadujących, co mogło prowadzić nawet do jej całkowitego zniszczenia. Na podstawie obserwacji, badań numeryczny i eksperymentalnych stwierdzono, że przyczyną kolizji jest niedostateczna przerwa pomiędzy konstrukcjami. Ponadto czynnikami, które również mogą doprowadzić do zderzeń są różnice w masach lub sztywnościach...
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Adolfo Poma
PeopleI am the group leader of the computational modelling of biomolecules divison at the institute of Fundamental Technological Research Polish Academy of Sciences in Poland. My group was hosted between 2021-2022 by International Centre for Research on Innovative Bio-based Materials (ICRI-BioM). In 2008, I got a Master degree in computational physics from the State University of Campinas, Brazil. Then I moved to Germany and under the...
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Simulations of wave propagation and attenuation in fields of colliding ice floes
Open Research DataThis dataset contains results of numerical smulations of sea ice-wave interactions, corresponding to laboratory experiments conducted at the Large Ice Model Basin (LIMB) at the Hamburg Ship Model Basin (HSVA) as part of the LS-WICE ("Loads on Structure and Waves in Ice"; https://zenodo.org/record/1067170#.XrLt_dhpxhE) project. THe simulations were conducted...
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ThreSpect – A Program for the Determination of the Appearance Energies of Neutral and Ionized Species
PublicationCollisions of photons and charged particles with molecules lead to their excitation, ionization, and dissociation into neutral and ionized fragments. Accurately determining thresholds of the formation of particular products plays a vital role in analyzing processes occurring during these interactions. Therefore, we present a computer program, “ThreSpect,” that allows calculating threshold energies of various species generated in...
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The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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NUMERICAL ANALYSIS OF RUBBER BUMPERS INFLUENCE ON THE COLLIDING STEEL STRUCTURES
PublicationProblem of collisions of neighbouring structures is one of the important issues related to the safety of civil engineering structures. The safety and reliability of steel structures under impact loading is among a number of different aims during the design state. The aim of this paper is to present the results of numerical investigation of dynamic behavior of closely-separated steel structures under seismic excitation. Modal and transient...
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Interfacial water controls the process of adsorption of hyperactive antifreeze proteins onto the ice surface
PublicationA mechanism of interactions between the ice-binding surface of a hyperactive antifreeze protein molecule and the ice surface is proposed, involving the influence of water present between the two surfaces on the behavior of the approaching molecule. It is demonstrated that the interfacial water, even before its full solidification, can act as a factor that pushes away or pulls nearer the protein molecule to ensure its proper positioning....
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Magnetic-field-induced electric quadrupole moments for relativistic hydrogenlike atoms: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationWe consider a Dirac one-electron atom placed in a weak, static, uniform magnetic field. We show that, to the first order in the strength of the external field, the only electric multipole moments, which are induced by the perturbation in the atom, are those of an even order. Using the Sturmian expansion of the generalized Dirac-Coulomb Green function we derive a closed-form expression for the electric quadrupole moment induced...
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublicationWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Catena-Poly[{[mu]-[eta]5:[eta]5-1-[2-(dimethylamino)ethyl-[kappa]N]cyclopentadienyl}-lithium(I)-([mu]-1,1,3,3-tetra-tert-butyltriphosphane-[kappa]3P2:P1,P3)lithium(I)]
PublicationThe title compound, [Li2(C9H14N)(C16H36P3)]n, is a by-product of the reaction of [Cp(C5H4CH2CH2NMe2)ZrCl2]n with tBu2P-P(SiMe3)Li in toluene. It is a coordination polymer composed of infinite chains running along [010]. One Li(I) atom is chelated by the cyclopentadienyl ring and and the N atom of the scorpionate ligand and a P atom, whereas the other Li(I) atom is coordinated by the backside of the cyclopentadienyl ring and two...
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Molecular geometry of hexachlorobenzene
Open Research DataPresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Chlorido(ethyldiphenylphosphine-P)(1-pyrrolidinecarbodithioato-S,S)nickel(II)
PublicationPrzedmiotem publikacji jest struktura krystaliczna tytułowego [NiCl{S2CN(CH2)4}Cl(C14H15P)]. Atom niklu jest w tym przypadku skoordynowany przez S,S-chelatującą resztę ditiokarbaminianową, cząsteczkę fosfiny, zaś geometrię koordynacyjną dopełnia atom chloru.
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(4-Hydroxymethyl-1H-imidazole-κN3)bis(tri-tert-butoxysilanethiolato-κ2O,S)cadmium(II)
PublicationAtom kadmu w tytułowym kompleksie jest koordynowany przez pięć atomów: 2 atomy tlenu i dwa atomy siarki z chelatujących ligandów silanotiolanowych oraz atom azotu pochodnej imidazolu. Kompleks ten jest izostrukturalny z opisanym wcześniej analogicznym związkiem cynku.
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DETERMINATION OF ADDITIONAL TENSION IN TOWED STREAMER CABLE TRIGGERED BY COLLISION WITH UNDERWATER MOVING OBJECT
PublicationThe paper deals with issues connected with the behaviour of a streamer cable towed by a survey seismic vessel when the cable undergoes a strike triggered by collision with an underwater moving object. The consequences of such collisions may be both threat to the life of marine animals or damage to underwater units and large economic losses suffered by vessel owners. The risk of such collisions has increased over the last years...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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(1H-Pyrazole-[kappa]N)bis(tri-tert-butoxysilanethiolato-[kappa]2O,S)cadmium
PublicationThe CdII atom in the title complex, [Cd(C12H27O3SSi)2-(C3H4N2)], is penta-coordinated by two O and two S atoms from the O,S-chelating silanethiolate residue and one pyrazole N atom in a distorted trigonal-bipyramidal geometry. The pyrazole ligand forms an intramolecular N-H---O hydrogen bond.
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A BODIPY‐Based Molecular Rotor in Giant Unilamellar Vesicles: A Case Study by Polarization‐Resolved Time‐Resolved Emission and Transient Absorption Spectroscopy
PublicationBODIPY and BODIPY-derived systems are widely applied as fluorophores and as probes for viscosity detection in solvents and biological media. Their orientational and rotational dynamics in biological media are thus of vital mechanistic importance and extensively investigated. In this contribution, polarization-resolved confocal microscopy is used to determine the orientation of an amphiphilic BODIPY-cholesterol derivative in homogeneous...
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Bis(di-n-propylamine-κN)bis(tri-tert -butoxysilanethiolato-κS)chromium(II)
PublicationAtom chromu w tytułowym kompleksie jest czterokrotnie koordynowany: przez dwa atomy siarki grup tri-tert-butoksysilanotiolanowych oraz dwa atomy azotu z dwóch cząsteczek di-n-propyloaminy. Atom Cr leży w centrum inwersji w pozycji Wyckoffa a (1/2, 1/2, 1/2).
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Numerical study on pounding between two adjacent buildings under earthquake excitation
PublicationSeismic excitation, which results in large horizontal relative displacements, may cause collisions between two adjacent structures due to insufficient separation distance between them. Such collisions, known as earthquake-induced structural pounding, may induce severe damages. In this paper, the case of pounding between two adjacent buildings is studied by the application of single degree-of-freedom structural models. Impact is...
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The response of three colliding models of steel towers to seismic excitation
PublicationA number of past and recent observations have confirmed that collisions between adjacent, insufficiently-separated structures occurring as a result of seismic excitation (structural pounding) may result in serious damage to structural elements and can even lead to their total destruction. This paper summarises the results obtained from a shaking table experimental study which investigated structural pounding between three adjacent...
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublicationIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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Diphosphination of CO2 and CS2 mediated by frustrated Lewis pairs - catalytic route to phosphanyl derivatives of formic and dithioformic acid
PublicationThe first example of CO2 diphosphination is described. Reactions of unsymmetrical diphosphanes with CE2 (E = O, S) catalyzed by BPh3 insert a CE2 molecule into the P-P bond with formation of the products of the general formula R2P-E-C(=E)-PR2. The obtained CO2 adducts arise from synergistic interaction of diphosphane and borane with CO2 molecule.
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Józef Eugeniusz Sienkiewicz prof. dr hab.
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Open Research DataAdiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublicationMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
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Identifying Selected Tram Transport Risks
PublicationIn the area of transport infrastructure risks, infrastructure is inspected for safety. It is an element of transport safety management based on risk management and forms part of preventative activities and measures. As regards tram infrastructure which is a component of urban transport infrastructure, there are potential collisions with cars, cyclists and pedestrians. Data from Gdansk Buses and Trams...
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Bis(3,5-dimethylpyridine-kN)bis(tri-tert-butoxysilanethiolato-kS)chromium(II)toluene solvate
PublicationW tytułowym związku atom chromu jest czterokrotnie koordynowany: przez dwa atomy siarki grup tri-tert-butoksysilanotiolanowych oraz dwa atomy azotu z dwóch cząsteczek 3,5-dimetylopirydyny. Geometria ligandów wokół centrum metalicznego jest płaska kwadratowa. Cząsteczka leży na dwukrotnej osi symetrii przechodzącej przez atom N 3,5-dimetylopirydyny. Dodatkowo w krysztale na jedną cząsteczkę kompleksu przypada jedna cząsteczka toluenu.
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Morphology control via dual solvent crystallization for high-mobility functionalized pentacene-blend thin film transistors
PublicationWe present an approach to improving the performance of solution processed organic semiconductor transistors based on a dual solvent system. We here apply this to a blend containing the π-conjugated small molecule 6,13 bis(triisopropylsilylethynyl) pentacene (TIPS-pentacene) and polystyrene, which acts as an inert binder. Using a semiconductor-binder solution of two solvents, where the main solvent is a better solvent of the small...
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Bonding in Phosphanylphosphinidene Complexes of Transition Metals and their Correlation with Structures, 31 P NMR Spectra, and Reactivities
PublicationTheoretical studies of the bonding interactions and most important properties are carried out for isolable phosphanylphosphinidene complexes of transition metals. Three main types of phosphanylphosphinidene complexes are distinguished, based on the way in which the phosphanylphosphinidene ligand bonds to the metal center: (i) side-on complexes of platinum, where the R2Pβ–Pα ligand mimics structural features of free singlet phosphanylphosphinidenes...
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(-4,4'-Bipyridyl-2N:N')bis[bis(tri-tert-butoxysilanethiolato-2S,O)cadmium(II)] toluene disolvate
PublicationW strukturze tytułowego kompleksu znajdują się oddzielne cząsteczki, w których każdy atom kadmu jest koordynowany przez dwa atomy siarki, dwa atomy tlenu i jeden atom azotu. Geometria każdego z atomów kadmu jest pośrednia pomiędzy piramidą o podstawie kwadratu a bipiramidą trygonalną. Dwie jednostki tri-tert-butoksysilanotiolanu kadmu są połączone cząsteczką 4,4'-bipirydylu. Dodatkowo w strukturze kompleksu znajduje się cząsteczka...
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(Di-tert-butylphosphanyl)bis(diphenylphosphanyl)phosphane
PublicationCentralny atom fosforu ma konfigurację piramidalną. Wiązania P-P w tytułowym związku wykazują charakter wiązania pojedynczego.
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Photoelectron and threshold photoelectron valence spectra of pyridine
Publication. The pyridine molecule has been examined by the means of photoelectron and threshold photoelectron spectroscopies. Ionization energies were determined for both outer and inner valence orbitals and new adiabatic values were also resolved. Vibronic structure associated with several states was assigned mainly to be due to C–C stretches and ring bends. Additionally a Rydberg state converging to 7b2 state was ascribed. The data shown...
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Syntheses and structures of the first terminal phosphanylphosphido complexes of molybdenum(IV)
PublicationThe reactions of R2P-P(SiMe3)Li (R = tBu, iPr2N) with [Cp2MoCl2] yield terminal phosphanylphosphido complexes formally via the insertion of the phosphinidene P-atom into the C - H bond of a cyclopentadienyl ring and the migration of the hydrogen atom or SiMe3 moiety to the molybdenum centre. Solid state structures of [Cp(C5H4P-PtBu2)MoH], [Cp(C5H4P-PtBu2)Mo(SiMe3)] and [Cp{C5H4P-P(NiPr2)2}Mo(SiMe3)] were established by single crystal...
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Formation of OH Radicals as Evidence of Intramolecular Hydrogen Migration in Cation-Induced Dissociation of Furan Molecules
PublicationWe present the experimental results on a hydrogen atom migration preceding fragmentation of the furan molecules induced by the H3+ and C+ impact. The excited OH(A2Σ+) radical has been detected among the furan decomposition products using collision-induced emission spectroscopy. However, the OH moiety is absent in the furan ring skeleton, so detecting the OH(A2Σ+→X2Π) luminescence indicates the intramolecular H atom relocation prior...
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Billiard in a rotating half-plane
PublicationThe main objective of this research is to study the properties of a billiard system in an unbounded domain with moving boundary. We consider a system consisting of an infinite rod (a straight line) and a ball (a massless point) on the plane. The rod rotates uniformly around one of its points and experiences elastic collisions with the ball. We define a mathematical model for the dynamics of such a system and write down asymptotic...
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Interactions of PDA tetramers with the Au surfaces
Open Research DataThis dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either...
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The rovibrational energy levels of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Dichloridobis(η5-methylcyclopentadienyl)hafnium(IV)
PublicationAtom hafnu zawarty w tytułowym związku [HfCl2(C6H7)2], wykazuje zniekształconą geometrię pseudo-tetraedryczną. Cząsteczka leży na płaszczyźnie symetrii.
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Trans-Dichloridobis(triisopropylphosphine-kP)palladium(II)
PublicationThe title compound, [PdCl2(C9H21P)2], is a centrosymmetric mononuclear palladium(II) complex. The PdII atom, which lies on an inversion center, is in a square-planar geometry.
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Hydrogen migration in formation of NH(A3Π) radicals in photodissociations of isoxazole and pyridine molecules
PublicationIn the present study, the H atom migration was observed in the photodissociation processes of the isoxazole and pyridine molecules in the gas-phase, applying the photon-induced fluorescence spectroscopy (PIFS).
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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublicationIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?
PublicationThe structure of B-DNA, the physiological form of the DNA molecule, has been a central topic in biology, chemistry and physics. Far from uniform and rigid, the double helix was revealed as a flexible and structurally polymorphic molecule. Conformational changes that lead to local and global changes in the helix geometry are mediated by a complex choreography of base and backbone rearrangements affecting the ability of the B-DNA...
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(μ2-4,4'-Bipyridyl-κ2N:N')bis[bis(tri-tert-butoxysilanothiolato- κ2S,O)cadmium(II)] tetrahydrofuran disolvate
PublicationW strukturze tytułowego kompleksu znajdują się oddzielne cząsteczki, w których każdy atom kadmu jest koordynowany przez dwa atomy siarki, dwa atomy tlenu i jeden atom azotu. Geometria każdego z atomów kadmu jest pośrednia pomiędzy piramidą o podstawie kwadratu a bipiramidą trygonalną. Dwie jednostki tri-tert-butoksysilanotiolanu kadmu są połączone cząsteczką 4,4'-bipirydylu. Dodaktowo w strukturze kompleksu znajdują się dwie cząsteczki...
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(2-Ethylimidazole-κN)bis(tri-tert-butoxysilanethiolato-κ2O,S)zinc(II) propan-2-ol solvate
PublicationW publikowanym związku [Zn(C12H27O3SSi)2(C5H8N2)]*C3H8O, atom Zn(II) jest koordynowany przez atom azotu 2-etyloimidazolu, dwa atomy siarki i dwa atomy tlenu pochodzące od reszt tri-tert-butoksysilanotiolanowych, a geometria na atomie cynku(II) jest typu trygonalnej bipiramidy. Grupa hydroksylowa cząsteczki rozpuszczalnika 2-propanolu tworzy dwa wiązania wodorowe typu N-H - O i O-H - S z sąsiednią czasteczkĄ kompleksu, przez co...