1. Spin–orbit DFT with analytic gradients and applications to heavy element compounds

   • Zhiyong Zhang

   Regular Article 25 October 2014 Article: 1588

2. Noncovalent interactions in dimers and trimers of SO₃ and CO

   • Luis Miguel Azofra
   • Ibon Alkorta
   • Steve Scheiner

   Regular Article 22 October 2014 Article: 1586

   

3. Iron carbonyl thioboronyls: effect of substitution of sulfur for oxygen in the viability of binuclear complexes toward dissociation reactions

   • Xiaoli Gong
   • Liyao Zhu
   • R. Bruce King

   Regular Article 14 October 2014 Article: 1585

   

4. A tribute to Guosen Yan

   • Hua Guo
   • Daiqian Xie
   • Weitao Yang

   Introduction 15 October 2014 Article: 1581

   

5. A local topological view of pressure-induced polymorphs in SiO₂

   • A. Morales-García
   • M. Marqués
   • J. M. Recio

   Regular Article 24 October 2014 Article: 1578

   

6. Effect of confinement on the structure and energetics of Zundel cation present inside the hydrophobic carbon nanotubes: an ab initio study

   • Manoj K. Tripathy
   • Naresh K. Jena
   • K. R. S. Chandrakumar

   Regular Article 21 October 2014 Article: 1576