Why calcium inhibits magnesium-dependent enzyme phosphoserine phosphatase? A theoretical study Ling YangRong-Zhen LiaoRuo-Zhuang Liu Regular Article 13 September 2012 Article: 1275
On the stability of single-walled carbon nanotubes and their binding strengths Jakub D. BaranWojciech KołodziejczykJ. Andreas Larsson Regular Article 12 September 2012 Article: 1270
Molecular design of distorted push–pull porphyrins for dye-sensitized solar cells Mi-Jung LeeMannix P. BalanayDong Hee Kim Regular Article 11 September 2012 Article: 1269
Theoretical analysis of charge-transfer electronic spectra of methylated benzenes—TCNE complexes including solvent effects: approaching experiment Pavel MachŠimon BudzákOndrej Kyseľ Regular Article 11 September 2012 Article: 1268
Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems Stephen T. SkowronNicholas A. Besley Regular Article 02 September 2012 Article: 1267
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 ZhangJianfeng JiaHai-Shun Wu Regular Article 30 August 2012 Article: 1266
On the free radical scavenging mechanism of protocatechuic acid, regeneration of the catechol group in aqueous solution Annia GalanoAdriana Pérez-González Regular Article 30 August 2012 Article: 1265
Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations Alex DomingoMaria Àngels CarvajalCelestino Angeli Regular Article 19 August 2012 Article: 1264
A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine Christian Solís-CaleroJoaquín Ortega-CastroFrancisco Muñoz Regular Article 24 August 2012 Article: 1263
