On the automatic restricted-step rational-function-optimization method Emili BesalúJosep Maria Bofill Regular article Pages: 265 - 274
Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD) Thomas EnevoldsenJens OddershedeStephan P. A. Sauer Regular article Pages: 275 - 284
Bifurcation of reaction pathways: the set of valley ridge inflection points of a simple three-dimensional potential energy surface Wolfgang QuappMichael HirschDietmar Heidrich Regular article Pages: 285 - 299
Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment Shridhar R. GadrePravin K. Bhadane Regular article Pages: 300 - 306
Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations Tom K. WooLuigi CavalloTom Ziegler Regular article Pages: 307 - 313
Encapsulated spin function for periodic lattices F. Pétuaud-LétangA. FritschL. Ducasse Regular article Pages: 314 - 323
Multireference perturbation CI III. Fast evaluation of the one-particle density matrix Celestino AngeliRenzo CimiragliaMaurizio Persico Letter Pages: 324 - 328
High level ab initio and density functional theory study of bond selective dissociation of CH3SH and CH3CH2SH radical cations Branko S. Jursic Letter Pages: 329 - 332
Toward a transferable parametrization for carbon in a periodic semi-empirical molecular orbital scheme L. De MariaM. PeressiS. Baroni Letter Pages: 333 - 338