The performance of density functional theory for LnF (Ln=Nd, Eu, Gd, Yb) and YbH Hanne HeibergOdd GropenUlf Wahlgren OriginalPaper 14 October 2003 Pages: 118 - 125
Nonlinear electric response of polyampholytes Malek O. KhanTorbjörn ÅkessonBo Jönsson OriginalPaper 16 September 2003 Pages: 126 - 129
Modeling water exchange on monomeric and dimeric Mn centers Marcus LundbergMargareta R. A. BlombergPer E. M. Siegbahn OriginalPaper 10 October 2003 Pages: 130 - 143
Perturbation energy expansions based on two-component relativistic Hamiltonians Dage Sundholm OriginalPaper 04 September 2003 Pages: 144 - 152
The ground state of TiC revisited Charles W. Bauschlicher Jr. OriginalPaper 08 October 2003 Pages: 153 - 155
Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations Roland LindhJesper Wisborg KroghKimihiko Hirao OriginalPaper 06 October 2003 Pages: 156 - 164
Bond length alternation in ground and HOMO→LUMO excited states in polyenes. Dynamic Stokes shift? Fredrik BlomgrenSven Larsson OriginalPaper 16 September 2003 Pages: 165 - 169
Vibrational linestrengths for the ground and first excited electronic states of HeH2 + M. ŠindelkaV. ŠpirkoW. P. Kraemer OriginalPaper 07 October 2003 Pages: 170 - 175
Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects Miroslav IliašVladimír KellöMiroslav Urban OriginalPaper 09 September 2003 Pages: 176 - 184
Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H2 and HF Kotaro YokoyamaHaruyuki NakanoJames P. Finley OriginalPaper 09 September 2003 Pages: 185 - 189
On the influence of the basis set superposition error on calculated vibrational frequencies Jose Manuel Hermida-RamónGunnar KarlströmBengt Nelander OriginalPaper 06 October 2003 Pages: 190 - 195
The migratory insertion of carbon monoxide and methyl isocyanide into zirconium–carbon and titanium–carbon bonds anchored to a calix[4]arene moiety: a dynamical density functional study Filippo De AngelisSimona FantacciNazzareno Re OriginalPaper 16 September 2003 Pages: 196 - 204
Cesium and barium as honorary d elements: CsN7Ba as an example Laura GagliardiPekka Pyykkö OriginalPaper 06 October 2003 Pages: 205 - 210
Calculation of accurate binding energies for the transition-metal carbonyls Ni(CO)4, Fe(CO)5 and Cr(CO)6 B. Joakim PerssonPeter R. Taylor OriginalPaper 06 October 2003 Pages: 211 - 217
Theoretical characterization of the absorption spectra of phenanthrene and its radical cation R. González-LuqueL. Serrano-AndrésM. P. Fülscher OriginalPaper 06 October 2003 Pages: 224 - 232
