Ab initio configuration interaction study on electronically excited 4-dimethylamino-4′-cyanostilbene Yoshiaki Amatatsu Regular article Pages: 445 - 450
Hydride-transfer transition structure as a possible unifying redox step for decscribing the branched mechanism of glutathione reductase. Molecular-electronic antecedents F. IribarneM. PaulinoO. Tapia Regular article Pages: 451 - 462
Unified analytical treatment of one-electron two-center integrals with noninteger n Slater-type orbitals Sidi Mohamed MekellecheAbdellatif Baba-Ahmed Regular article Pages: 463 - 468
Energetics, structures, bonding, and kinetics of the HSCl–HClS system Fernando R. Ornellas Regular article Pages: 469 - 476
Improved generator coordinate Hartree–Fock method for molecular systems: application to H2, Li2 and LiH F. E. JorgeR. CentoducatteE.V.R. de Castro Regular article Pages: 477 - 482
Computation of the influence of chemical substitution on the pK a of pyridine using semiempirical and ab initio methods I-Jen ChenAlexander D. MacKerell Jr Regular article Pages: 483 - 494
Orthogonalization corrections for semiempirical methods Wolfgang WeberWalter Thiel Regular article Pages: 495 - 506
Estimating bounds on the highest and lowest eigenvalues of any matrix Srinivasan S. IyengarDonald J. KouriDavid K. Hoffman Regular article Pages: 507 - 517
Transport properties of boron and aluminum Eugene LevinJames R. StallcopHarry Partridge Regular article Pages: 518 - 523