Density functional calculations of NMR chemical shifts and ESR g-tensors Georg SchreckenbachTom Ziegler Overview Pages: 71 - 82
A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies Peter PolitzerFakher Abu-Awwad Regular article Pages: 83 - 87
Theoretical investigation on the GaH molecule and its positive ion Yuji MochizukiKiyoshi Tanaka Regular article Pages: 88 - 94
The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces Jeremy N. HarveyMassimiliano AschiWolfram Koch Regular article Pages: 95 - 99
Fock space multireference coupled cluster theory: noniterative inclusion of triples for excitation energies Nayana VavalSourav PalDebashis Mukherjee Regular article Pages: 100 - 105
The vibrational frequencies of CaO2, ScO2, and TiO2: a comparison of theoretical methods Marzio RosiCharles W. BauschlicherLester Andrews Regular article Pages: 106 - 112
Can triple bonds exist between gold and main-group elements? Pekka PyykköToomas Tamm Regular article Pages: 113 - 115
Isocyanides as hydrogen bond acceptors Ibon AlkortaIsabel RozasJose Elguero Regular article Pages: 116 - 123
Some organic and organometallic molecules with remarkably large second hyperpolarizabilities M. G. PapadopoulosS. G. RaptisS. M. Nasiou Regular article Pages: 124 - 134
Investigation of a hybrid TCSCF-DFT procedure P. BorowskiK. D. JordanP. Nachtigall Regular article Pages: 135 - 140
