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- Publikacje 3558 wyników po odfiltrowaniu
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Wyniki wyszukiwania dla: LIH MOLECULE
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Electronic states of tetrahydrofuran molecules studied by electron collisions
PublikacjaElectronic states of tetrahydrofuran molecules were studied in the excitation energy range 5.5-10 eV using the technique of electron energy loss spectroscopy in the gas phase. Excitation from the two conformations, C2 and Cs, of the ground state of the molecule are observed in the measured energy loss spectra. The vertical excitation energies of the 3(no3s) triplet state from the C2 and Cs conformations of the ground state of the...
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Superexcited states in the vacuum-ultraviolet photofragmentation of isoxazole molecules
PublikacjaThe photofragmentation of isoxazole molecules producing excited atomic and molecular fragments has been investigated over the energy range 16-50 eV, using photon-induced fluorescence spectroscopy. The following fragments have been identified by their fluorescence: the excited hydrogen atoms H(n), n = 3-7 and the diatomic CH(A2Δ, B2Σ−), CN(B2Σ+) and C2(d3Πg) fragments. The diatomic fragments are vibrationally and highly rotationally...
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Electron impact ionization and cationic fragmentation of the pyridazine molecules
PublikacjaElectron impact mass spectroscopy was used to investigate ionization and cationic fragmentation of the pyridazine (1,2 diazine), C4H4N2, molecules in the gas phase. The mass spectra were measured and the observed mass peaks assigned to the corresponding cations. The appearance energies of most of the cationic fragments were determined and the possible fragmentation processes are discussed. The total cross section for electron...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublikacjaAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Electron collisions with tetrafluoroethylene (C2F4) and ethylene (C2H4) molecules.
PublikacjaStosując liniową metodę transmisyjną zmierzono całkowite przekroje czynne(TCS) na zderzenie elektronów z drobinami C2F4 w zakresie energii 0.6-370eV.Stwierdzono obecność szerokiego maksimum przy ok. 30eV. Dla porównania zmierzono TCS dla C2H4. Przedyskutowano wpływ podstawienia atomu fluoru w miejsce wodoru.
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Application of nonmetallic frustrated cations in the activation of small molecules
PublikacjaThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublikacjaThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublikacjaIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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The influence of association of alcohol molecules on their adsorption and desorption heats
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Collisions of electrons with trimethylamine N(CH3)3 molecules
PublikacjaPrzedstawiono całkowite przekroje czynne na rozpraszanie elektronów na drobinach N(CH3)3, zmierzone dla niskich i średnich energii zderzenia. Wyniki porównano z elastycznymi i jonizacyjnymi przekrojami czynnymi, obliczonymi dla tej drobiny, dla średnich energii zderzenia. Porównano i przedyskutowano przekroje czynne dla drobin zawierających azot jako atom centralny.
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Collisions of electrons with trimethylphosphine [P(CH3)3] molecules
PublikacjaPrzedstawiono wyniki pomiarów całkowitych przekrojów czynnych na rozpraszanie elektronów na molekułach P(CH3)3. Pomiary przeprowadzono w przedziale energii od 0,4 do 400eV. Obliczono przekroje czynne na rozpraszanie sprężyste i na jonizację. Wyniki porównano z przekrojami czynnymi dla innych związków zawierających fosfor jako atom centralny oraz grupę metylową.
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Reporter Fluorescent Molecules in Biological Systems: The Current Overview
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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublikacjaThe photofragmentation of the isoxazole molecules producing ionized atomic and molecular fragments was investigated in the photon energy range of 9e32 eV, using synchrotron radiation excitation combined with ion time-of-flight spectrometry. Twenty-one well resolved cations were identified in the mass spectra of the isoxazole, and their appearance energies were determined. The yield curves of these cations were obtained in the photon...
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The surface photoconductivity in molecular layers
PublikacjaW pracy przedstawiono rezultaty analizy fotoprądów powierzchniowych w cienkich warstwach tetracenu i pentacenu. W szczególności badano wpływ obecności defektów strukturalnych w warstwach na charakterystyki fotoprądów i transport nośników ładunku.
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Molecular detection of Candida krusei
PublikacjaThe species identification of fungi belonging to genus Candida is an important issue as this genus becomes the emerging problem of nosocomial infections. As Candida krusei presents intrinsicresistance to the fluconazole that is the drug of the first choice in case of invasive candidiasis the PCR identifying the DNA of C. krusei was elaborated. The analytical sensitivity of the assay on spiked blood samples was estimated at 3-5...
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Measurements of Subnanometer Molecular Layers
PublikacjaSelected methods of formation and detection of nanometer and subnanometer molecular layers were shown. Additionally, a new method of detection and measurement with subnanometer resolution of layers adsorbed or bonded to the gate dielectric of the ion selective field effect transistor (ISFET) was presented.
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Molecular Targets for Anticandidal Chemotherapy
PublikacjaA relatively small number of anticandidal chemotherapeutics used in clinical practice is at least in part consequence of a limited number of their molecular targets: ergosterol in the membrane, lanosterol demethylase, b(1!3) glucan synthase, and DNA/RNA biosynthesis. Much more potential novel targets have been revealed by the comparative genomic studies identifying essential genes unique for Candida albicans or resulted from recognition...
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Molecular Umbrella as A Nanocarrier for Antifungals
PublikacjaA molecular umbrella composed of two O‐sulfated cholic acid residues was applied for the construction of conjugates with cispentacin, containing a “trimethyl lock” (TML) or o‐dithiobenzylcarbamoyl moiety as a cleavable linker. Three out of five conjugates demonstrated antifungal in vitro activity against C. albicans and C. glabrata but not against C. krusei, with MIC90 values in the 0.22–0.99 mM range and were not hemolytic. Antifungal...
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Molecular Simulations of Rhodopsin Tetrameter
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Advances in Atomic and Molecular Spectroscopy
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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NIH guide for grants and contracts (Online)
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Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein
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catena-Poly[[(diethyl ether-kO)lithium(I)]-m-1,1,3,3-tetraisopropyltriphosphane-kP2: k2P1,P3-lithium(I)-m-1,1,3,3-tetraisopropyltriphosphane-k2P1,P3:kP2]
PublikacjaTytułowy związek został otrzymany jako produkt uboczny w reakcji [(Et2PhP)2PtCl2] z iPr2P-P(SiMe3)Li. Jest to drugi znany polimer koordynacyjny w grupie soli litowych trifosfanów. Strukturę związku wyznaczono za pomocą rentgenowskiej analizy strukturalnej.
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Molecular Metabolism
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Molecular Autism
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Molecular Cytogenetics
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Molecular Brain
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Molecular Astrophysics
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Molecular Syndromology
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MOLECULAR CARCINOGENESIS
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Molecular Pain
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MOLECULAR BIOLOGY
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MOLECULAR ENDOCRINOLOGY
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MOLECULAR PSYCHIATRY
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MOLECULAR INTERVENTIONS
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Molecular Imaging
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Molecular Neurodegeneration
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MOLECULAR BREEDING
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Molecular Biomedicine
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Molecular Plant
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MOLECULAR CELL
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MOLECULAR THERAPY
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MOLECULAR VISION
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Possible schemes of photoassociation processes in the KLi molecule with newly calculated potential energy curves
PublikacjaWe present four promising schemes for photoassociative formation of KLi molecule in its ground electronic state. Analysis is based on newly calculated adiabatic potentials supported by transition dipole moments and Franck-Condon factors.
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublikacjaThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublikacjaAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Optical activity of the guest azobenzene molecule generated by inclusion complexation with steroidal bile acids.
PublikacjaZsyntetyzowano krystaliczne kompleksy inkluzyjne azobenzenu z kwasami cholowym i deoksycholowym. Otrzymane związki inkluzyjne poddano badaniom przy wykorzystaniu spektroskopii dichroizmu kołowego w fazie stałej (KBr). Dodatni efekt Cottona, odpowiadający niskoenergetycznemu przejściu elektronowemu n-pi*, skorelowano z helikalnością M,M skręconej cząsteczki azobenzenu. Ponadto w celach porównawczych zmierzono dichroizm kołowy w...
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Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
Dane BadawczeAdiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...
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RAMAN SCATTERING TENSORS FOR ICE Ih
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