Assignment of the First Photoelectron Band of CH3CHBr(X2A) Using Ab-initio and Density Functional Theory (DFT) Computational Calculations M. H. N. ZamanpourG. Ebrahimzadeh Regular Article 12 April 2006 Pages: 343 - 347
On the nature of oxoiron (IV) intermediate in dioxygen activation by non-heme enzymes Alexander V. NemukhinIgor A. TopolStanley K. Burt Regular Article 10 December 2005 Pages: 348 - 353
Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions K. DollR. DovesiR. Orlando Regular Article 17 December 2005 Pages: 354 - 360
Structural and Electronic Characterization of Antioxidants from Marine Organisms Marcella BelcastroTiziana MarinoMarirosa Toscano Regular Article 04 February 2006 Pages: 361 - 369
Information Theory, the Shape Function, and the Hirshfeld Atom Paul W. Ayers Regular Article 17 February 2006 Pages: 370 - 378
Theoretical Study of Sticking Processes on Molecular Models of Silica Surfaces G. BerthierR. SavinelliI. Ciofini Regular Article 04 February 2006 Pages: 379 - 384
Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method Hui LiMark S. Gordon Regular Article 16 February 2006 Pages: 385 - 390
Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol Ling ZhangJ. Ilja. Siepmann Regular Article 17 January 2006 Pages: 391 - 397
Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe André Severo Pereira GomesRogério CustodioLucas Visscher Regular Article 17 February 2006 Pages: 398 - 409
Structure and Stability of Isomers of the Promising Interstellar Molecule PC3O Yang LiuXu-Ri HuangChia-Chung Sun Regular Article 01 March 2006 Pages: 410 - 426
Conformational Analysis of 2,2′-bifuran: Correlated High-level Ab initio and DFT Results J. C. Sancho-GarcíaA. Karpfen Regular Article 22 February 2006 Pages: 427 - 433
CO2 Activation by Zr+ and ZrO+ in Gas Phase F. RondinelliN. RussoM. Toscano Regular Article 10 March 2006 Pages: 434 - 440
Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements Kenneth G. Dyall Regular Article 17 March 2006 Pages: 441 - 447
The Silicon Carbonyls Revisited: On the Existence of a Planar Si(CO)4 P. BelanzoniG. GiorgiA. Sgamellotti Regular Article 04 April 2006 Pages: 448 - 459