Ab initio study on the dynamical properties of the hydrogen abstraction reaction NH2 + OH → NH + H2O Zhen-Feng XuDe-Cai FangXiao-Yuan Fu Regular article Pages: 7 - 12
Does the topological approach characterize the hydrogen bond? Franck FusterBernard Silvi Regular article Pages: 13 - 21
A small-core multiconfiguration Dirac–Hartree–Fock-adjusted pseudopotential for Tl – application to TlX (X = F, Cl, Br, I) Bernhard MetzMarcus SchweizerWenjian Liu Regular article Pages: 22 - 28
Isotope effect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis Masanori TachikawaYoshihiro Osamura Regular article Pages: 29 - 39
Non adiabatic vibrational resonances in molecules containing low barrier moieties: a classical dynamics study Sergio AbbateEnrico MontagnoliGiovanna Longhi Regular article Pages: 40 - 49
Squaramido-based receptors: applicability of molecular interaction potential to molecular recognition of polyalkylammonium compounds David QuiñoneroAntonio FronteraPere M. Deyà Regular article Pages: 50 - 66
Structures and stability of N9, N9 − and N9 + clusters Qian Shu LiLi Jie WangWen Guo Xu Regular article Pages: 67 - 77
Cation π interaction between acetylcholine and the benzene ring Gaston BerthierRoger SavinelliAlberte Pullman Letter Pages: 78 - 81
Relativistic electron densities in the four-component Dirac representation and in the two-component picture J. AutschbachW. H. E. Schwarz Pages: 82 - 88