Accurate energies calculated by empirical corrections to the local spin density approximation René FournierLuba Boroukhovskaia OriginalPaper 08 March 2004 Pages: 1 - 6
Structural optimization of atomic clusters by tabu search in descriptor space Joey ChengRené Fournier OriginalPaper 17 March 2004 Pages: 7 - 15
A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 11Bu (V) state revisited Michal DallosHans Lischka OriginalPaper 24 February 2004 Pages: 16 - 26
Theoretical studies on the molecular electron densities and electrostatic potentials in azacubanes Ujwala N. PatilNilesh R. DhumalShridhar P. Gejji OriginalPaper 16 March 2004 Pages: 27 - 32
The well-tempered model core potentials for the main-group elements Li–Rn Jonathan Y. ManeMariusz Klobukowski OriginalPaper 24 February 2004 Pages: 33 - 39
An approach to reaction path branching using valley–ridge inflection points of potential-energy surfaces Wolfgang QuappMichael HirschDietmar Heidrich OriginalPaper 04 March 2004 Pages: 40 - 51
The accuracy of hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation Jochen Autschbach OriginalPaper 17 March 2004 Pages: 52 - 57