1. Avoiding gas-phase calculations in theoretical pK _a predictions

   • Rodrigo Casasnovas
   • David Fernández
   • Francisco Muñoz

   Regular Article 06 May 2011 Pages: 1 - 13

   

2. On the catalytic mechanism of Pt ₄ ^+/− in the oxygen transport activation of N₂O by CO

   • Lingling Lv
   • Yongcheng Wang
   • Yanzhi Jin

   Regular Article 08 May 2011 Pages: 15 - 25

   

3. Measuring electron sharing between atoms in first-principle simulations

   • Giovanni La Penna
   • Sara Furlan
   • Miquel Solà

   Regular Article 19 May 2011 Pages: 27 - 36

   

4. Theoretical investigation of one- and two-photon spectra of pyrazabole chromophores

   • Xiao-Ting Liu
   • Lu-Yi Zou
   • Ji-Kang Feng

   Regular Article 15 May 2011 Pages: 37 - 50

   

5. Mechanism and kinetics of the hydroxyl and hydroperoxyl radical scavenging activity of N-acetylcysteine amide

   • Annia Galano

   Regular Article 22 May 2011 Pages: 51 - 60

   

6. A theoretical study on magnesium ion–selective two-photon fluorescent probe based on benzo [h] chromene derivatives

   • Yang Zhao
   • Ai-Min Ren
   • Ji-Kang Feng

   Regular Article 25 May 2011 Pages: 61 - 68

   

7. Microscopic binding of butyrylcholinesterase with quinazolinimine derivatives and the structure–activity correlation

   • Mohamed Diwan M. AbdulHameed
   • Junjun Liu
   • Chang-Guo Zhan

   Regular Article 03 June 2011 Pages: 69 - 82

   

8. Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules

   • Mohammadhasan Dinpajooh
   • Samuel J. Keasler
   • J. Ilja Siepmann

   Regular Article 08 July 2011 Pages: 83 - 93

   

9. Spectroscopy and dissociation of I₂–Rg (Rg = Kr and Xe) van der Waals complexes

   • Srimanta Pakhira
   • Abhijit K. Das

   Regular Article 22 June 2011 Pages: 95 - 101

   

10. Structural and electronic properties of tungsten trioxides: from cluster to solid surface

    • Hua Jin
    • Jia Zhu
    • Wenkai Chen

    Regular Article 23 July 2011 Pages: 103 - 114

    

11. Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms

    • Yuan Zhang
    • Hui Zhang
    • Ze-Sheng Li

    Regular Article 27 July 2011 Pages: 115 - 125

    

12. Erratum to: Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy

    • Gabriel I. Pagola
    • Marta B. Ferraro
    • Stephan P. A. Sauer

    Erratum 12 August 2011 Pages: 127 - 127