| 1 |
The ab initio model potential method: Third-series transition metal elements
Casarrubios M, Seijo L
Journal of Chemical Physics, 110(2), 784, 1999 |
| 2 |
Structures and binding enthalpies of M+ (H2O)(n) clusters, M=Cu, Ag, Au
Feller D, Glendening ED, de Jong WA
Journal of Chemical Physics, 110(3), 1475, 1999 |
| 3 |
Symmetry force fields for neutral and ionic transition metal carbonyl complexes from density functional theory
Jonas V, Thiel W
Journal of Physical Chemistry A, 103(10), 1381, 1999 |
| 4 |
Theory of d(10)-d(10) closed-shell attraction. III. Rings
Pyykko P, Mendizabal F
Inorganic Chemistry, 37(12), 3018, 1998 |
| 5 |
Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)(n), n = 1 and 2
Bagatur'yants AA, Safonov AA, Stoll H, Werner HJ
Journal of Chemical Physics, 109(8), 3096, 1998 |
| 6 |
The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements : Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111
Seth M, Cooke F, Schwerdtfeger P, Heully JL, Pelissier M
Journal of Chemical Physics, 109(10), 3935, 1998 |
| 7 |
Solid-state nuclear magnetic resonance spectroscopic and quantum chemical investigation of C-13 and O-17 chemical shift tensors, O-17 nuclear quadrupole coupling tensors, and bonding in transition-metal carbonyl complexes and clusters
Salzmann R, Kaupp M, McMahon MT, Oldfield E
Journal of the American Chemical Society, 120(19), 4771, 1998 |
| 8 |
The Chemistry of the Superheavy Elements .1. Pseudopotentials for 111 and 112 and Relativistic Coupled-Cluster Calculations for (112)H+, (112)F-2, and (112)F-4
Seth M, Schwerdtfeger P, Dolg M
Journal of Chemical Physics, 106(9), 3623, 1997 |
| 9 |
The Calculation of O-17 Chemical Shielding in Transition-Metal Oxo Complexes .1. Comparison of DFT and Ab-Initio Approaches, and Mechanisms of Relativity-Induced Shielding
Kaupp M, Malkina OL, Malkin VG
Journal of Chemical Physics, 106(22), 9201, 1997 |
| 10 |
NMR Chemical-Shifts of Zr-at-C-28 - How Shielded Can Zr-91 Get
Buhl M
Journal of Physical Chemistry A, 101(13), 2514, 1997 |
