Recent applications of density functional theory calculations to biomolecules Fuqiang BanKathryn N. RankinRussell J. Boyd Feature article Pages: 1 - 11
An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy+/VxOy (x = 1, 2, y = 1–5) clusters M. CalatayudS. BerskiJ. Andrés Regular article Pages: 12 - 20
Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals I. I. GuseinovB. A. Mamedov Regular article Pages: 21 - 26
The electron affinities of transition metal atoms at the CCSD(T) and density functional levels of theory Charles W. Bauschlicher JrG. L. Gutsev Regular article Pages: 27 - 30
Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach W. R. RochaV. M. MartinsS. Canuto Regular article Pages: 31 - 37
Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4−n + OH→P (n=0, 4) reactions Laura MasgrauÀngels González-LafontJosé M. Lluch Regular article Pages: 38 - 40
Contracted Gaussian-type basis functions revisited. IV. Atoms Rb to Xe Toshikatsu KogaShigeyoshi YamamotoHiroshi Tatewaki Regular article Pages: 41 - 45
A density functional theory study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes F. MercuriA. SgamellottiN. Re Regular article Pages: 46 - 52
A singularity excluded approximate expansion scheme in relativistic density functional theory Fan WangLe-min Li Regular article Pages: 53 - 60