1. Thermodynamic limit and size-consistent design

   • So Hirata

   Feature Article 01 June 2011 Pages: 727 - 746

2. An atomistic model for simulations of nilotinib and nilotinib/kinase binding

   • Najl V. Valeyev
   • Alexey Aleksandrov

   Regular Article 21 April 2011 Pages: 747 - 756

   

3. Activation of carboplatin by chloride ions: a theoretical investigation

   • Antonella Ciancetta
   • Cecilia Coletti
   • Nazzareno Re

   Regular Article 30 April 2011 Pages: 757 - 769

   

4. Computational study on the reaction of CH₃SCH₂CH₃ with OH radical: mechanism and enthalpy of formation

   • Jia Cao
   • Wenliang Wang
   • Chunying Li

   Regular Article 12 May 2011 Pages: 771 - 780

   

5. QM/MM study on catalytic mechanism of aspartate racemase from Pyrococcus horikoshii OT3

   • Chenghua Zhang
   • Yong Guo
   • Ying Xue

   Regular Article 16 April 2011 Pages: 781 - 791

   

6. Electronic spectra of the linear cationic chains NC_2n N⁺ (n = 1–7): an ab initio study

   • Yuan Zhao
   • Jia Guo
   • Jinglai Zhang

   Regular Article 19 April 2011 Pages: 793 - 801

   

7. Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography

   • Wolfgang Quapp
   • Josep Maria Bofill
   • Antoni Aguilar-Mogas

   Regular Article 01 May 2011 Pages: 803 - 821

   

8. Theoretical study on the reaction of hydrogen atoms with aniline

   • Marwan Batiha
   • Mohammednoor Altarawneh
   • Saleh Alrawadieh

   Regular Article 23 April 2011 Pages: 823 - 832

   

9. Theoretical study on photophysical properties of 2,1,3-benzothiadiazole-based star-shaped molecules

   • Ying-Fang Liu
   • Xue-Feng Ren
   • Chia-Chung Sun

   Regular Article 28 April 2011 Pages: 833 - 845

   

10. DFT study of structure–properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets

    • Corneliu I. Oprea
    • Fanica Cimpoesu
    • Mihai A. Gîrţu

    Regular Article 18 May 2011 Pages: 847 - 857