Avoiding gas-phase calculations in theoretical pK a predictions Rodrigo CasasnovasDavid FernándezFrancisco Muñoz Regular Article 06 May 2011 Pages: 1 - 13
On the catalytic mechanism of Pt 4 +/− in the oxygen transport activation of N2O by CO Lingling LvYongcheng WangYanzhi Jin Regular Article 08 May 2011 Pages: 15 - 25
Measuring electron sharing between atoms in first-principle simulations Giovanni La PennaSara FurlanMiquel Solà Regular Article 19 May 2011 Pages: 27 - 36
Theoretical investigation of one- and two-photon spectra of pyrazabole chromophores Xiao-Ting LiuLu-Yi ZouJi-Kang Feng Regular Article 15 May 2011 Pages: 37 - 50
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
A theoretical study on magnesium ion–selective two-photon fluorescent probe based on benzo [h] chromene derivatives Yang ZhaoAi-Min RenJi-Kang Feng Regular Article 25 May 2011 Pages: 61 - 68
Microscopic binding of butyrylcholinesterase with quinazolinimine derivatives and the structure–activity correlation Mohamed Diwan M. AbdulHameedJunjun LiuChang-Guo Zhan Regular Article 03 June 2011 Pages: 69 - 82
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 DinpajoohSamuel J. KeaslerJ. Ilja Siepmann Regular Article 08 July 2011 Pages: 83 - 93
Spectroscopy and dissociation of I2–Rg (Rg = Kr and Xe) van der Waals complexes Srimanta PakhiraAbhijit K. Das Regular Article 22 June 2011 Pages: 95 - 101
Structural and electronic properties of tungsten trioxides: from cluster to solid surface Hua JinJia ZhuWenkai Chen Regular Article 23 July 2011 Pages: 103 - 114
Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms Yuan ZhangHui ZhangZe-Sheng Li Regular Article 27 July 2011 Pages: 115 - 125
Erratum to: Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy Gabriel I. PagolaMarta B. FerraroStephan P. A. Sauer Erratum 12 August 2011 Pages: 127 - 127