Analysis of the interaction energy in the Cu+-H2O and Cl−-H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections M. NatáliaD. S. CordeiroJacopo Tomasi OriginalPaper Pages: 165 - 187
A quasi-Newton algorithm for first-order saddle-point location P. CulotG. DiveJ. M. Ghuysen OriginalPaper Pages: 189 - 205
High-quality Gaussian basis sets for fourth-row atoms Harry PartridgeKnut Faegri Jr. OriginalPaper Pages: 207 - 212
Theoretical calculations of95Mo-NMR chemical shifts for compounds [MoO4−n S n ]2− Sun Yue-mingZhu Long-gengJiang Yuang-sheng OriginalPaper Pages: 213 - 222
Static dipole polarizabilities of open-shell negative ions A. K. DasD. RayP. K. Mukherjee OriginalPaper Pages: 223 - 227
Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm A. PovillJ. RubioF. Illas OriginalPaper Pages: 229 - 238
Some results for symmetric-group-adapted reduced density operators Josep PlanellesJacek Karwowski OriginalPaper Pages: 239 - 248
Molecular photodissociation dynamics: The time-dependent formulation Niels Engholm Henriksen OriginalPaper Pages: 249 - 269
Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines Christoph KölmelChristian OchsenfeldReinhart Ahlrichs OriginalPaper Pages: 271 - 284
Investigation of electron distribution and hyperfine properties of hemin by first-principles Hartree-Fock self-consistent field procedure N. SahooK. Ramani LataT. P. Das OriginalPaper Pages: 285 - 298
Electronic structure and the unimolecular reactions of imine peroixde HNOO Takayuki FuenoKeiichi YokoyamaShin-ya Takane OriginalPaper Pages: 299 - 308
Second-order Green's function calculations of the ionization potential of a (H2)7 chain embedded in a homogeneous electric field Michaël DeleuzeJoseph DelhalleBarry T. Pickup OriginalPaper Pages: 309 - 319
Analysis of the transition from normal modes to local modes in a system of two harmonically coupled Morse oscillators Giovanna LonghiSergio AbbateLaure Ricard-Lespade OriginalPaper Pages: 321 - 337
