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Structure Properties (structure + property)
Selected AbstractsModeling Electron and Hole Transport in Fluoroarene-Oligothiopene Semiconductors: Investigation of Geometric and Electronic Structure Properties,ADVANCED FUNCTIONAL MATERIALS, Issue 2 2008E. Koh Abstract A theoretical study using density functional theory is undertaken to gain insight into how the structural, electronic, and electron-transfer characteristics of three Fluoroarene-oligothiophene semiconductors influence the preferred transport of electrons versus holes in field-effect transistor applications. The intermolecular electronic coupling interactions are analyzed through both a simplified energy-splitting in dimer (ESID) model and as a function of the entire dimer Hamiltonian in order to understand the impact of site energy differences; our results indicate that these differences are generally negligible for the series and, hence, use of the ESID model is valid. In addition, we also investigate the reduction and oxidation processes to understand the magnitudes of the intramolecular reorganization energy for the charge-hopping process and expected barrier heights for electron and hole injection into these materials. From the electronic coupling and intramolecular reorganization energies, estimates of the nearest-neighbor electron-transfer hopping rate constant for electrons are obtained. The ionization energetics suggest favored electron injection for the system with perfluoroarene groups at the end of the thiophene core, in agreement with experiments. The combined analyses of the electron-transfer properties and ionization processes suggest possible ambipolar behavior for these materials under favorable device conditions. [source] New synthesis of highly potential efficient bluish-green electroluminescent materials based on 1,3,4-oxadiazole,triazolopyridinone,carbazole derivatives for single-layer devicesHETEROATOM CHEMISTRY, Issue 2 2006Ming-Hsiang Shin New potential bluish-green electroluminescent materials of 1,3,4-oxadiazole,triazolopyridin- one,carbazole derivatives were synthesized and characterized for single-layer devices. Carbazole, pyridine, and triazolopyridinone were completely introduced into 1,3,4-oxadiazole skeletal to play assistant roles in controlling fundamental photolytic process due to the electron-donating nature, excellent photoconductivity, and flexible structure properties. Following the spectroscopic studies and the measurements of cyclic voltammogram, 1,3,4-oxadiazole,triazolopyridinone,carbazole derivatives were highly efficient bluish-green electroluminescent materials. © 2006 Wiley Periodicals, Inc. Heteroatom Chem 17:160,165, 2006; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20201 [source] Force field-dependant structural divergence revealed during long time simulations of Calbindin d9kJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 9 2010Elad Project Abstract The structural and the dynamic features of the Calbindin (CaB) protein in its holo and apo states are compared using molecular dynamics simulations under nine different force fields (FFs) (G43a1, G53a6, Opls-AA, Amber94, Amber99, Amber99p, AmberGS, AmberGSs, and Amber99sb). The results show that most FFs reproduce reasonably well the majority of the experimentally derived features of the CaB protein. However, in several cases, there are significant differences in secondary structure properties, root mean square deviations (RMSDs), root mean square fluctuations (RMSFs), and S2 order parameters among the various FFs. What is more, in certain cases, these parameters differed from the experimentally derived values. Some of these deviations became noticeable only after 50 ns. A comparison with experimental data indicates that, for CaB, the Amber94 shows overall best agreement with the measured values, whereas several others seem to deviate from both crystal and nuclear magnetic resonance data. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [source] Mass and lifetime measurements of exotic nuclei in storage ringsMASS SPECTROMETRY REVIEWS, Issue 5 2008Bernhard Franzke Abstract Mass and lifetime measurements lead to the discovery and understanding of basic properties of matter. The isotopic nature of the chemical elements, nuclear binding, and the location and strength of nuclear shells are the most outstanding examples leading to the development of the first nuclear models. More recent are the discoveries of new structures of nuclides far from the valley of stability. A new generation of direct mass measurements which allows the exploration of extended areas of the nuclear mass surface with high accuracy has been opened up with the combination of the Experimental Storage Ring ESR and the FRragment Separator FRS at GSI Darmstadt. In-flight separated nuclei are stored in the ring. Their masses are directly determined from the revolution frequency. Dependent on the half-life two complementary methods are applied. Schottky Mass Spectrometry SMS relies on the measurement of the revolution frequency of electron cooled stored ions. The cooling time determines the lower half-life limit to the order of seconds. For Isochronous Mass Spectrometry IMS the ring is operated in an isochronous ion-optical mode. The revolution frequency of the individual ions coasting in the ring is measured using a time-of-flight method. Nuclides with lifetimes down to microseconds become accessible. With SMS masses of several hundreds nuclides have been measured simultaneously with an accuracy in the 2,×,10,7 -range. This high accuracy and the ability to study large areas of the mass surface are ideal tools to discover new nuclear structure properties and to guide improvements for theoretical mass models. In addition, nuclear half-lives of stored bare and highly charged ions have been measured. This new experimental development is a significant progress since nuclear decay characteristics are mostly known for neutral atoms. For bare and highly charged ions new nuclear decay modes become possible, such as bound-state beta decay. Dramatic changes in the nuclear lifetime have been observed in highly charged ions compared to neutral atoms due to blocking of nuclear decay channels caused by the modified atomic interaction. High ionization degrees prevail in hot stellar matter and thus these experiments have great relevance for the understanding of the synthesis of elements in the universe and astrophysical scenarios in general. © 2008 Wiley Periodicals, Inc., Mass Spec Rev 27: 428,469, 2008 [source] Critical buckling load of paper honeycomb under out-of-plane pressure,PACKAGING TECHNOLOGY AND SCIENCE, Issue 3 2005Li-Xin Lu Abstract Two out-of-plane buckling criteria for paper honeycomb are proposed by analysing the structure properties and the collapse mechanism of paper honeycomb: these are based on the peeling strength and ring crush strength of the chipboard wall. Taking into account the orthotropic, initial deflection and large deflection properties of the chipboard wall, the two new mechanical models and the calculation methods are developed to represent the out-of-plane critical load of paper honeycomb. Theoretical calculations and test results show that the models are suitable for describing the collapse mechanism of paper honeycomb. The peeling strength and ring crush strength determine the critical buckling load of paper honeycomb in different stretch phases. The out-of-plane critical buckling load can be predicted when the two models are integrated. Copyright © 2005 John Wiley & Sons, Ltd. [source] Prediction of reversibly oxidized protein cysteine thiols using protein structure propertiesPROTEIN SCIENCE, Issue 3 2008Ricardo Sanchez Abstract Protein cysteine thiols can be divided into four groups based on their reactivities: those that form permanent structural disulfide bonds, those that coordinate with metals, those that remain in the reduced state, and those that are susceptible to reversible oxidation. Physicochemical parameters of oxidation-susceptible protein thiols were organized into a database named the Balanced Oxidation Susceptible Cysteine Thiol Database (BALOSCTdb). BALOSCTdb contains 161 cysteine thiols that undergo reversible oxidation and 161 cysteine thiols that are not susceptible to oxidation. Each cysteine was represented by a set of 12 parameters, one of which was a label (1/0) to indicate whether its thiol moiety is susceptible to oxidation. A computer program (the C4.5 decision tree classifier re-implemented as the J48 classifier) segregated cysteines into oxidation-susceptible and oxidation-non-susceptible classes. The classifier selected three parameters critical for prediction of thiol oxidation susceptibility: (1) distance to the nearest cysteine sulfur atom, (2) solvent accessibility, and (3) pKa. The classifier was optimized to correctly predict 136 of the 161 cysteine thiols susceptible to oxidation. Leave-one-out cross-validation analysis showed that the percent of correctly classified cysteines was 80.1% and that 16.1% of the oxidation-susceptible cysteine thiols were incorrectly classified. The algorithm developed from these parameters, named the Cysteine Oxidation Prediction Algorithm (COPA), is presented here. COPA prediction of oxidation-susceptible sites can be utilized to locate protein cysteines susceptible to redox-mediated regulation and identify possible enzyme catalytic sites with reactive cysteine thiols. [source] Probing the active site of MIO-dependent aminomutases, key catalysts in the biosynthesis of ,-amino acids incorporated in secondary metabolitesBIOPOLYMERS, Issue 9 2010Heather A. Cooke Abstract The tyrosine aminomutase SgTAM produces (S)-ß-tyrosine from L -tyrosine in the biosynthesis of the enediyne antitumor antibiotic C-1027. This conversion is promoted by the methylideneimidazole-5-one (MIO) prosthetic group. MIO was first identified in the homologous family of ammonia lyases, which deaminate aromatic amino acids to form ,,ß-unsaturated carboxylates. Studies of substrate specificity have been described for lyases but there have been limited reports in altering the substrate specificity of aminomutases. Furthermore, it remains unclear as to what structural properties are responsible for catalyzing the presumed readdition of the amino group into the ,,ß-unsaturated intermediates to form ß-amino acids. Attempts to elucidate specificity and mechanistic determinants of SgTAM have also proved to be difficult as it is recalcitrant to perturbations to the active site via mutagenesis. An X-ray cocrystal structure of the SgTAM mutant of the catalytic base with L -tyrosine verified important substrate binding residues as well as the enzymatic base. Further mutagenesis revealed that removal of these crucial interactions renders the enzyme inactive. Proposed structural determinants for mutase activity probed via mutagenesis, time-point assays and X-ray crystallography revealed a complicated role for these residues in maintaining key quaternary structure properties that aid in catalysis. © 2010 Wiley Periodicals, Inc. Biopolymers 93: 802,810, 2010. [source] Theoretical study on the spectroscopic properties and electronic structures of heteroleptic phosphorescent Ir(III) complexesINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 6 2009Min Zhang Abstract The geometries, spectroscopic and electronic structures properties of a series of heteroleptic phosphorescent Ir(III) complexes including N981, N982, N983, N984 have been characterized by density functional theory calculations. The excited-state properties of the Ir(III) complexes have been characterized by CIS method. The ground- and excited-state geometries were optimized at the B3LYP/LANL2DZ and CIS/LANL2DZ levels, respectively. By using the time-dependent density functional theory method, the absorption and phosphorescence spectra were calculated based on the optimized ground- and excited-state geometries, respectively. The results show that the absorption and emission data agree well with the corresponding experimental results. The calculated results also revealed that the nature of the substituent at the 4-position of the pyridyl moiety can influence the distributions of HOMO and LUMO and their energies. In addition, the charge transport quality has been estimated approximately by the calculated reorganization energy (,). Our result also indicates that the positions of the substitute groups not only change the transition characters but also affect the charge transfer rate and balance, and complex N982 is a very good charge transfer material for green OLEDs. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source] | ||||||||||