On convergence of the normalized elimination of the small component (NESC) method Michael FilatovKenneth G. Dyall Regular Article 24 August 2006 Pages: 333 - 338
Graphs to chemical structures 5. Combinatorial enumeration of centroidal and bicentroidal three-dimensional trees as stereochemical models of alkanes Shinsaku Fujita Regular Article 07 September 2006 Pages: 339 - 351
Graphs to chemical structures. 4: Combinatorial enumeration of planted three-dimensional trees as stereochemical models of monosubstituted alkanes Shinsaku Fujita Regular Article 07 September 2006 Pages: 353 - 370
Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem Paul W. AyersJunia Melin Regular Article 23 September 2006 Pages: 371 - 381
Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical Titus V. AlbuSaravanan Swaminathan Regular Article 26 September 2006 Pages: 383 - 395
A graphical symmetric group approach for a spin adapted full configuration interaction: partitioning of a configuration graph into sets of closed-shell and open-shell graphs Kiyoshi TanakaYuji MochizukiHiroaki Tokiwa Regular Article 06 October 2006 Pages: 397 - 405
Electronic structures of 4d transition metal monoxides by density functional theory P. SongW. GuanL. K. Yan Regular Article 19 September 2006 Pages: 407 - 415
Atomic radical—molecule reactions F + CH3C≡CH: mechanistic study Ji-Lai LiCai-Yun GengChia-Chung Sun Regular Article 19 September 2006 Pages: 417 - 429
Theoretical study on the structure and conformational features of distally dibromo-dipropoxythiacalix[4]arene derivatives and their Zn2+ complexes A. SuwattanamalaA. L. MagalhãesJ. A. N. F. Gomes Regular Article 03 November 2006 Pages: 431 - 440
Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution Anders ÖhrnGunnar Karlström Regular Article Open access 18 October 2006 Pages: 441 - 449
A density functional study of the SERS spectra of pyridine adsorbed on silver clusters Gianni CardiniMaurizio Muniz-MirandaVincenzo Schettino Regular Article 31 October 2006 Pages: 451 - 458
Relativistic electronic structure theory. Part 2. Applications, edited by P. Schwedtfeger (Elsevier: Amsterdam 2004) Kenneth G. Dyall Book Review 12 August 2006 Pages: 459 - 460
Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets Anselm H. C. HornJr-Hung LinTimothy Clark Erratum 10 October 2006 Pages: 461 - 465
