Mechanism of ketone hydrosilylation using NHC–Cu(I) catalysts: a computational study Thomas VergoteThomas GathyTom Leyssens Regular Article 13 July 2012 Article: 1253
Calculation of solvation free energies of Li+ and O2 − ions and neutral lithium–oxygen compounds in acetonitrile using mixed cluster/continuum models Vyacheslav S. Bryantsev Regular Article 03 July 2012 Article: 1250
Broken symmetry DFT calculations of exchange coupling constants for manganese–porphyrin quasi-one-dimensional molecular magnets Corneliu I. OpreaPetre PanaitMihai A. Gîrţu Regular Article 11 July 2012 Article: 1249
Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q) Masahiro SekiyaTakeshi NoroTsuyoshi Shimazaki Regular Article 23 June 2012 Article: 1247
S5 graphs as model systems for icosahedral Jahn–Teller problems A. CeulemansE. LijnenT. Pisanski Regular Article 26 June 2012 Article: 1246
Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics Balázs HajgatóFilippo MoriniMichael S. Deleuze Regular Article 22 June 2012 Article: 1244
Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies Quan Manh PhungSteven VancoillieKristine Pierloot Regular Article 20 June 2012 Article: 1238
Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system An GhyselsMatthias VandichelVeronique Van Speybroeck Regular Article 21 June 2012 Article: 1234
Why the traditional concept of local hardness does not work Tamás Gál Regular Article 03 July 2012 Article: 1223