Thermodynamic limit and size-consistent design So Hirata Feature Article 01 June 2011 Pages: 727 - 746
An atomistic model for simulations of nilotinib and nilotinib/kinase binding Najl V. ValeyevAlexey Aleksandrov Regular Article 21 April 2011 Pages: 747 - 756
Activation of carboplatin by chloride ions: a theoretical investigation Antonella CiancettaCecilia ColettiNazzareno Re Regular Article 30 April 2011 Pages: 757 - 769
Computational study on the reaction of CH3SCH2CH3 with OH radical: mechanism and enthalpy of formation Jia CaoWenliang WangChunying Li Regular Article 12 May 2011 Pages: 771 - 780
QM/MM study on catalytic mechanism of aspartate racemase from Pyrococcus horikoshii OT3 Chenghua ZhangYong GuoYing Xue Regular Article 16 April 2011 Pages: 781 - 791
Electronic spectra of the linear cationic chains NC2n N+ (n = 1–7): an ab initio study Yuan ZhaoJia GuoJinglai Zhang Regular Article 19 April 2011 Pages: 793 - 801
Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography Wolfgang QuappJosep Maria BofillAntoni Aguilar-Mogas Regular Article 01 May 2011 Pages: 803 - 821
Theoretical study on the reaction of hydrogen atoms with aniline Marwan BatihaMohammednoor AltarawnehSaleh Alrawadieh Regular Article 23 April 2011 Pages: 823 - 832
Theoretical study on photophysical properties of 2,1,3-benzothiadiazole-based star-shaped molecules Ying-Fang LiuXue-Feng RenChia-Chung Sun Regular Article 28 April 2011 Pages: 833 - 845
DFT study of structure–properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets Corneliu I. OpreaFanica CimpoesuMihai A. Gîrţu Regular Article 18 May 2011 Pages: 847 - 857
