Chemistry
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Comparative semiempirical, ab initio, and DFT study on the thermodynamic properties of linear and branched PFSA/Fs, PFCA/Fs, and perhydroalkyl sulfonic acids, alkanes, and alcohols
A systematic and comprehensive semiempirical, Hartree-Fock (HF) ab initio, and B3LYP density functional theory (DFT) study was conducted on the relative thermodynamic properties of various linear a…
Received 31 October 2009 17:11 UTC; Posted 02 November 2009
Posted to: Chemistry, Earth & Environment
Density Functional Study on the Stability and Reactivity of Pt(100) and Pt(111) Surfaces Modified by Ni Atoms
DFT study on the the stability and reactivity of Pt(100) and Pt(111) surfaces modified by nickel UPD monolayer deposition have been carried out. We used the binding energy calculation of bimetal…
Received 28 October 2009 10:52 UTC; Posted 28 October 2009
Posted to: Chemistry
On biological homochirality
Generalizing Landau’s spontaneous symmetry breaking arguments using the standard groupoid approach to stereochemistry allows reconsideration of the origin of biological homochirality. On Earth, lim…
Received 26 October 2009 13:56 UTC; Posted 26 October 2009
Posted to: Chemistry, Earth & Environment, Evolutionary Biology
Enzyme activity and dynamics in near-anhydrous conditions
Water is widely assumed to be essential for life 1, although the exact molecular basis of this requirement is unclear 2-4. Water facilitates protein motions 5-9 and although enzyme activity has bee…
Received 21 October 2009 14:13 UTC; Posted 28 October 2009
Posted to: Biotechnology, Chemistry
Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List
The KOWWIN and ALOGPS octanol-water partition coefficient (Kow) estimation software programs were compared for their capacity to accurately predict log Kow values of 1596 organic compounds on t…
Received 21 October 2009 04:30 UTC; Posted 21 October 2009
Posted to: Chemistry, Pharmacology, Earth & Environment
Theoretical Investigation on Electronic Properties of Topological Materials: Moebius Nanographite and Conjugated Polymers
1. Topological materials: Moebius nanographite and conjugated polymers2. Magnetic domain wall states [1] vs. helical magmetic order in nanographite [2]3. Static polarizability α and the f…
Received 02 November 2009 13:05 UTC; Posted 02 November 2009
Posted to: Chemistry
Edge states and possible magnetic states in nanographene and open-shell conjugated systems
Nanocarbon materials are investigated intensively. In this paper, the edge-state in nanographene materials with zigzag edges is studied theoretically. In particular, while the inter-layer interacti…
Received 21 October 2009 00:35 UTC; Posted 22 October 2009
Posted to: Chemistry
Exciton Effects in Optical Absorption Spectra of Boron-Nitride Nanotubes
Exciton effects are studied in single-wall boron-nitride (BN) nanotubes. Linear absorption spectra are calculated with changingthe chiral index of the zigzag nanotubes. We consider the extended H…
Received 21 October 2009 00:32 UTC; Posted 26 October 2009
Posted to: Chemistry
Persistence of Edge-State in Stacked Graphene and Nano-Graphene Materials
Nano-carbon materials are investigated intensively. In this paper, the edge-state in nanographene materials with zigzag edges is studied theoretically. In particular, while the inter-layer interact…
Received 21 October 2009 00:23 UTC; Posted 21 October 2009
Posted to: Chemistry
Theoretical studies on the pKa values of perfluoroalkyl carboxylic acids: Non-helical conformation acidity constants for n-perfluorooctanoic acid (n-PFOA)
A molecular mechanics force field method (MMFF94) systematic rotor conformational search was conducted on the well known environmental contaminant n-perfluorooctanoic acid (n-PFOA). The MMFF94 con…
Received 08 October 2009 03:17 UTC; Posted 08 October 2009
Posted to: Chemistry, Earth & Environment
