Browsing by Keywords "Molecular structure"
Now showing items 1-6 of 6
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Hard-core Yukawa model for charge-stabilized colloids
(American Physical Society, 2000)The hypernetted chain approximation is used to study the phase diagram of a simple hardcore Yukawa model of a charge-stabilized colloids. We calculate the static structure factor, the pair distribution function, and the ... -
Oscillatory exchange coupling in magnetic molecules
(IOP Publishing, 2007)Recently, first-principles calculations based on the spin-dependent density functional theory (DFT) have revealed that the magnetic ground state of a finite linear carbon chain capped by two transition metal (TM) atoms ... -
Persistent currents in mesoscopic loops and networks
(TUBITAK, 2003)The paper describes persistent (also termed "permanent", or "non-decaying") currents in mesoscopic metallic and macromolecular rings, cylinders and networks. The current arises as a response of system to Aharonov-Bohm flux ... -
Phenylethynyl-BODIPY oligomers: bright dyes and fluorescent building blocks
(2009)Boradiazaindacene dyes were converted into phenylethynyl-BODIPY oligomers via a cycle of reactions, notably including Sonogashira couplings. As expected, as the number, n, of repeating units increases, peak absorption and ... -
Secondary structure prediction of beta-hairpin peptide tryptophan zipper-I
(2008)We have investigated the folding properties of tryptophan zipper-I molecule which folds into a stable β-hairpin motif in aqueous solution as suggested by nuclear magnetic resonance (NMR) experiments. An all-atom presentation, ... -
Sequence-specific self-sorting of the binding sites of a ditopic guest by cucurbituril homologues and subsequent formation of a hetero[4]pseudorotaxane
(2009)Ties us together: The selectivity and recognition behavior of cucurbit[n]uril (CB[n]) homologues (n = 6,7,8) towards a ditopic guest containing two distinct binding sites is explored. CB6, CB7, and CB8 recognize and self-sort ...
