Theoretical studies on the structure of M+BF−4 ion pairs M = Li+, NH+4: the role of electrostatics and electron correlation C. H. SureshS. R. GadreS. P. Gejji Regular article Pages: 151 - 157
Inclusion of exact exchange for self-interaction corrected H3 density functional potential energy surface Gabor I. CsonkaBenny G. Johnson Regular article Pages: 158 - 165
Density functional calculations of the pseudorotational flexibility of tetrahydrofuran Marek ŠtrajblJan Florián Regular article Pages: 166 - 170
Computational studies of bond dissociation energies, ionization potentials, and heat of formation for NH and NH+. Are hybrid density functional theory methods as accurate as quadratic complete basis set and Gaussian-2 ab initio methods? Branko S. Jursic Regular article Pages: 171 - 174
Basis-set dependence of nuclear spin-spin coupling constants Trygve HelgakerMichał JaszuńskiAnna Górska Regular article Pages: 175 - 182
Theory of non-local (pair site) reactivity from model static-density response functions Renato ContrerasJuan AndrésOrlando Tapia Regular article Pages: 183 - 191
MIDI! basis set for silicon, bromine, and iodine Jiabo LiChristopher J. CramerDonald G. Truhlar Regular article Pages: 192 - 196
A scalable divide-and-conquer algorithm combining coarse and fine-grain parallelization Sor Koon GohCarlos P. SosaAlain St-Amant Regular article Pages: 197 - 206
Computationally useful bridge diagram series for the structure and thermodynamics of Lennard-Jones fluids John PerkynsB. Montgomery Pettit Erratum Pages: 207 - 208