Recent advances in molecular dynamics simulation towards the realistic representation of biomolecules in solution Thomas E. Cheatham III.Bernard R. Brooks Overview Pages: 279 - 288
Complete basis set ab initio computational study of ionization potential, electron affinity and the C-F bond dissociation energy for perfluorinated methane derivatives Branko S. Jursic Regular article Pages: 289 - 294
Stationary points on the H2CO potential energy surface: dependence on theoretical level Frank Jensen Regular article Pages: 295 - 300
Gas phase and water solution conformational analysis of the herbicide diuron (DCMU): an ab initio study Hélio F. Dos SantosPatrick J. O'MalleyWagner B. De Almeida Regular article Pages: 301 - 311
An ab initio study of the conformational preferences of Hoechst 33258 in gas-phase and aqueous solution environments Carlos Alemán Regular article Pages: 312 - 319
Atomic one- and two-electron subshell moments in position and momentum spaces Toshikatsu KogaHisashi Matsuyama Regular article Pages: 320 - 328
One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH2 and C2 P. R. T. SchipperO. V. GritsenkoE. J. Baerends Regular article Pages: 329 - 343
Grid-free DFT implementation of local and gradient-corrected XC functionals Gerd BergholdJürg HutterMichele Parrinello Letter Pages: 344 - 346
Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations Marcus G. MartinJ. Ilja Siepmann Letter Pages: 347 - 350
Variational solution of the single-particle Dirac equation in the field of two nuclei using relativistically adapted Slater basis functions L. LaJohnJ. D. Talman Letter Pages: 351 - 356