Volume 131, Issue 9, September 2012

ISSN: 1432-881X (Print) 1432-2234 (Online)

In this issue (9 articles)

  1. No Access

    Regular Article

    Why calcium inhibits magnesium-dependent enzyme phosphoserine phosphatase? A theoretical study

    Ling Yang, Rong-Zhen Liao, Wan-Jian Ding, Kai Liu… Article:1275
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    Regular Article

    On the stability of single-walled carbon nanotubes and their binding strengths

    Jakub D. Baran, Wojciech Kołodziejczyk, Peter Larsson… Article:1270
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    Regular Article

    Molecular design of distorted push–pull porphyrins for dye-sensitized solar cells

    Mi-Jung Lee, Mannix P. Balanay, Dong Hee Kim Article:1269
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    Regular Article

    Theoretical analysis of charge-transfer electronic spectra of methylated benzenes—TCNE complexes including solvent effects: approaching experiment

    Pavel Mach, Šimon Budzák, Miroslav Medveď, Ondrej Kyseľ Article:1268
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    Regular Article

    Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems

    Stephen T. Skowron, Nicholas A. Besley Article:1267
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    Regular Article

    Theoretical studies of COOH group effect on the performance of rhenium (I) tricarbonyl complexes with bispyridine sulfur-rich core ligand as dyes in DSSC

    Ting-Ting Zhang, Jianfeng Jia, Hai-Shun Wu Article:1266
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    Regular Article

    On the free radical scavenging mechanism of protocatechuic acid, regeneration of the catechol group in aqueous solution

    Annia Galano, Adriana Pérez-González Article:1265
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    Regular Article

    Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations

    Alex Domingo, Maria Àngels Carvajal, Coen de Graaf… Article:1264
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  9. No Access

    Regular Article

    A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine

    Christian Solís-Calero, Joaquín Ortega-Castro… Article:1263
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