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21.693 Aktuelle Fachpublikationen zum Thema temperature

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Theoretical Investigation of Thermodynamic Stability and Mobility of the Oxygen Vacancy in ThO2-UO2 Solid Solutions

21.10.2014 | Bin Liu; Dilpuneet Aidhy; Yanwen Zhang; William J. Weber, Physical Chemistry Chemical Physics, 2014

The thermodynamic stability and the migration energy barriers of oxygen vacancies in ThO2-UO2 solid solutions are investigated by density functional theory calculations. In pure ThO2, the formation energy of oxygen vacancy is 7.58 eV and 1.46 eV under O rich and O poor conditions, respectively, ...


Red-shifting the optical response of firefly oxyluciferin with group 15/16 substitutions

21.10.2014 | Bruce F. Milne, Physical Chemistry Chemical Physics, 2014

Time-dependent density functional theory has been used to investigate the effects of group 15/16 element substitution on the optical response of firefly oxyluciferin. A range of analogues containing symmetrical substitutions at the N and S atom positions of the naturally-occurring oxyluciferin ...


External electric field induced hydrogen storage/release on calcium-decorated single-layer and bilayer silicene

21.10.2014 | Er Hong Song; Sung Ho Yoo; Jae Joon Kim; Shiau Wu Lai; Qing Jiang; Sung Oh Cho, Physical Chemistry Chemical Physics, 2014

Hydrogen storage and release are two essential parameters that define the efficiency of a hydrogen storage medium. Herein, we investigate the effects of the external electric field F on the adsorption–desorption of H2 on a Ca-decorated silicene system (Ca–silicene) based on density functional ...


Why is sulfuric acid a much stronger acid than ethanol? Determination of the contributions by inductive/field effects and electron-delocalization effects

21.10.2014 | Kevin Lynch; Adam Maloney; Austin Sowell; Changwei Wang; Yirong Mo; Joel M. Karty, Physical Chemistry Chemical Physics, 2014

Two different and complementary computational methods were used to determine the contributions by inductive/field effects and by electron-delocalization effects toward the enhancement of the gas-phase deprotonation enthalpy of sulfuric acid over ethanol. Our alkylogue extrapolation method ...


Nanoscale characterization of DNA conformation using dual-color fluorescence axial localization and label-free biosensing

21.10.2014 | Xirui Zhang; George Daaboul; Philipp Sphuler; David Freedman; Abdulkadir Yurt; Sunmin Ahn; Oguzhan Avci; Selim Unlu, Analyst, 2014

Quantitative determination of the density and conformation of DNA molecules tethered to the surface can help optimize and understand DNA nanosensors and nanodevices, which use conformational or motional changes of surface-immobilized DNA for detection or actuation. We present an interferometric ...


Coherent Phonon Decay and the Boron Isotope Effect for MgB2

21.10.2014 | Jose A Alarco; Peter Cade Talbot; Ian Donald Richard Mackinnon, Physical Chemistry Chemical Physics, 2014

Ab-initio DFT calculations for the phonon dispersion (PD) and the Phonon Density Of States (PDOS) of the two isotopic forms (10B and 11B) of MgB2 demonstrate that use of a reduced symmetry super-lattice provides an improved approximation to the dynamical, phonon-distorted P6/mmm crystal ...


A high-pressure-induced dense CO overlayer on a Pt(111) surface: a chemical analysis using in situ near ambient pressure XPS

21.10.2014 | Ryo Toyoshima; Masaaki Yoshida; Yuji Monya; Kazuma Suzuki; Kenta Amemiya; Kazuhiko Mase; Bongjin Simon Mun; Hiroshi ..., Physical Chemistry Chemical Physics, 2014

We investigated the high-density CO adsorption phase formed on a Pt(111) surface when exposed to CO gas of pressure ranging from UHV to 100 mTorr using near-ambient-pressure (NAP)-XPS. Combined results from the NAP-XPS measurements and DFT calculations reveal the adsorption structure of CO ...


Silica-based nanocapsules: synthesis, structure control and biomedical applications

21.10.2014 | Yu Zhang; Benedict You Wei Hsu; Changliang Ren; Xu Li; John Wang, Chemical Society Reviews, 2014

Synergistically combining the merits of silica (e.g., mechanical robustness, biocompatibility and great versatility in surface functionalization) and capsular configurations (e.g., a large inner cavity, low density and favourable colloidal properties), silica-based nanocapsules (SNCs) with a size ...


Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M–S bonding for MS42− (M = Cr, Mo, W) dianions

21.10.2014 | Angela C. Olson; Jason M. Keith; Enrique R. Batista; Kevin S. Boland; Scott R. Daly; Stosh A. Kozimor; Molly M. MacI ..., Dalton Transactions, 2014

Herein, we have evaluated relative changes in M–S electronic structure and orbital mixing in Group 6 MS42− dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density ...


Helix foldamers of [gamma]-peptides based on 2-aminocyclopentylacetic acid

21.10.2014 | Young Kee Kang; Joo Yun Lee, New Journal of Chemistry, 2014

The conformational preferences of helix foldamers have been studied in oligo-γ-peptides composed of 2-aminocyclopentylacetic acid (γAc5a) with a cyclopentyl constraint on the Cβ–Cγ bond using density functional methods. Although the γAc5a (1) dipeptide with homochiral (1S,2S) configurations ...


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