Linear Polynuclear Helicates as a Link between Discrete Supramolecular Complexes and Programmed Infinite Polymetallic Chains
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An aq. soln. of peroxynitrous acid has been studied using first-principles mol. dynamics simulations based on d. functional theory. The relative Helmholtz energies of different conformers have been detd. via thermodn. integration with constraints. At contr ...
Brillouin gain curves of a standard optical fibre have been measured down to 3 K. In comparison with their well-documented characteristics at room temperature, they show original and interesting features, namely non-monotonous variations of the central fre ...
The trifluoromethyl-substituted dithiadiazolyl and dithiazolyl radicals, F3CCNSSN (I) and F3CCSNSCCF3 (II) assoc. through p*-p* covalent and electrostatic Sd+...Nd- interactions in the solid state, but melt with a dramatic vol. increase to generate paramag ...
This paper reports a novel topotactic exchange reaction of the ethylenediammonium intercalated mixed-valent vanadyl phosphate, (H3NCH2CH2NH3)0.5[V4+0.45V5+0.55O2PO4{P(OH)2}0.483], with monovalent cations at room temperature. Alkali metal ions and other mon ...
With the sequencing and annotation of the entire genomes of numerous microorganisms has come the advent of the genome scale metabolic models such as the iJR904 model of E. coli from Palsson and coworkers. Metabolic flux anal. (MFA) is widely employed to ge ...
The free energy of mixing during cure has been modeled for different blends of linear unsaturated polyester, styrene and allyl ether functional hyperbranched polymers. The molecular weight of the blend components has been implemented as measured by gel per ...
The novel fast-growth or multiple steering mol. dynamics (MSMD) technique has been recently developed by Jarzynski to calc. free energy profiles along general transformation pathways (Phys. Rev. Lett. 1997, 78, 2690-2693; Phys. Rev. E 1997, 56, 5018-5035). ...
The thermochemical conversion and recycling of hazardous solid waste materials is investigated using high-temperature solar process heat. Two important sources of wastes contaminated with heavy metal oxides are considered: (1) electric are furnace dust (EA ...
A review on the available candidates in the quest for the least coordinating anion and a summary of new applications, available starting materials, and general strategies to introduce a WCA into a system. Some of the unusual properties of WCA salts such as ...
Simplified vibrational densities of states for five different carbonates are constructed using measured IR and Raman spectra. From the spectroscopic models we calculate thermodynamic and thermoelastic properties of magnesite, calcite, aragonite, dolomite, ...