On the mechanism of the OH initiated oxidation of acetylene in the presence of O2 and NO x Annia GalanoLuis Gerardo Ruiz-SuárezAnnik Vivier-Bunge Regular Article 29 July 2008 Pages: 219 - 225
Chemical reaction paths and calculus of variations Wolfgang Quapp Regular Article 29 July 2008 Pages: 227 - 237
Excited electronic and ionized states of the nitramide molecule, H2NNO2, studied by the symmetry-adapted-cluster configuration interaction method Itamar Borges Jr. Regular Article 05 August 2008 Pages: 239 - 246
Metal induced molecular nano-extraction Aned de LeonAbraham F. Jalbout Regular Article 18 September 2008 Pages: 247 - 255
Rotational symmetry of the molecular potential energy in the Cartesian coordinates Paweł Grochowski Regular Article 27 August 2008 Pages: 257 - 266
Short- and long-range behavior of the inner and outer densities Toshikatsu KogaHisashi Matsuyama Regular Article 03 September 2008 Pages: 267 - 270
The interconversion mechanism between TcO3+ and TcO2 + core of 99mTc labeled amine-oxime (AO) complexes Hong-Mei JiaDe-Cai FangLin Zhu Regular Article 02 September 2008 Pages: 271 - 278
Narcissistic reaction pathways: an example of Maxwell’s theorem of geometrical optics applied to the intrinsic reaction coordinate model Miquel LlunellPere AlemanyJosep Maria Bofill Regular Article 09 September 2008 Pages: 279 - 288
Core-valence correlating basis sets for alkali and alkaline earth metal atoms Takeshi NoroMasahiro SekiyaToshikatsu Koga Regular Article 27 August 2008 Pages: 289 - 295
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for pentavalent and hexavalent actinide elements Anna MoritzMichael Dolg Regular Article 18 September 2008 Pages: 297 - 306
Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine Rodolphe PolletValérie Brenner Regular Paper 11 September 2008 Pages: 307 - 312
Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4 Yan ZhangPhani MorisettiHai Lin Regular Article 18 September 2008 Pages: 313 - 319
Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions Hassan K. KhartabilMarilia T. C. Martins-CostaManuel F. Ruiz-López Letter 13 August 2008 Pages: 321 - 326
