| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio studies on the electronic structure of FeOH
|
Cao, Xiaoyan
|
|
2005
|
311 |
1-2 |
p. 203-208
6 p.
|
article
|
| 2 |
Accurate static electric dipole polarizability calculations of +3 charged lanthanide ions
|
Clavaguéra, C.
|
|
2005
|
311 |
1-2 |
p. 169-176
8 p.
|
article
|
| 3 |
An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling
|
Ellingsen, K.
|
|
2005
|
311 |
1-2 |
p. 35-44
10 p.
|
article
|
| 4 |
An approach to study the relativistic effects of large systems with some parts containing heavy elements
|
Hu, Xiang-qian
|
|
2005
|
311 |
1-2 |
p. 57-62
6 p.
|
article
|
| 5 |
Benchmark four-component relativistic density functional calculations on Cu2, Ag2, and Au2
|
Wang, Fan
|
|
2005
|
311 |
1-2 |
p. 63-69
7 p.
|
article
|
| 6 |
Calculation of 19F NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials
|
Straka, Michal
|
|
2005
|
311 |
1-2 |
p. 45-56
12 p.
|
article
|
| 7 |
Chemical and photophysical properties of AuI, AuII, AuIII, and AuI-dimer complexes
|
Barakat, Khaldoon
|
|
2005
|
311 |
1-2 |
p. 3-11
9 p.
|
article
|
| 8 |
Efficient generation of matrix elements for one-electron spin–orbit operators
|
Kleinschmidt, Martin
|
|
2005
|
311 |
1-2 |
p. 71-79
9 p.
|
article
|
| 9 |
Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study
|
Abe, Minori
|
|
2005
|
311 |
1-2 |
p. 129-137
9 p.
|
article
|
| 10 |
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data
|
Figgen, Detlev
|
|
2005
|
311 |
1-2 |
p. 227-244
18 p.
|
article
|
| 11 |
Even tempered basis sets for four-component relativistic quantum chemistry
|
Fægri, Knut
|
|
2005
|
311 |
1-2 |
p. 25-34
10 p.
|
article
|
| 12 |
Exchange-correlation and QED effects from a density functional based level shift approach
|
Engel, E.
|
|
2005
|
311 |
1-2 |
p. 209-226
18 p.
|
article
|
| 13 |
First-order MP2 molecular properties in a relativistic framework
|
van Stralen, Joost N.P.
|
|
2005
|
311 |
1-2 |
p. 81-95
15 p.
|
article
|
| 14 |
High oxidation states in actinide chemistry: a DHF investigation of some trends exemplified by the AnO2F4 species
|
Dyall, Kenneth G
|
|
2005
|
311 |
1-2 |
p. 19-24
6 p.
|
article
|
| 15 |
Ionization potentials of alkali atoms: towards meV accuracy
|
Eliav, Ephraim
|
|
2005
|
311 |
1-2 |
p. 163-168
6 p.
|
article
|
| 16 |
Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au2 molecule revisited
|
Fleig, T.
|
|
2005
|
311 |
1-2 |
p. 113-120
8 p.
|
article
|
| 17 |
Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2
|
Salek, Pawel
|
|
2005
|
311 |
1-2 |
p. 187-201
15 p.
|
article
|
| 18 |
Multiple bonds to gold: a theoretical investigation of XAuC (X=F, Cl, Br, I) molecules
|
Puzzarini, Cristina
|
|
2005
|
311 |
1-2 |
p. 177-186
10 p.
|
article
|
| 19 |
Non-collinear and collinear four-component relativistic molecular density functional calculations
|
Anton, J.
|
|
2005
|
311 |
1-2 |
p. 97-103
7 p.
|
article
|
| 20 |
Relativistic Effects in Heavy-Element Chemistry and Physics In Memoriam Bernd A. Heß (1954–2004)
|
Dolg, Michael
|
|
2005
|
311 |
1-2 |
p. 1-2
2 p.
|
article
|
| 21 |
Relativistic effects on experimentally studied gas-phase properties of the heaviest elements
|
Pershina, V.
|
|
2005
|
311 |
1-2 |
p. 139-150
12 p.
|
article
|
| 22 |
Sixth-order Douglas–Kroll: two-component reference data for one-electron ions from 1 s 1 2 through 4 f 7 2
|
van Wüllen, Christoph
|
|
2005
|
311 |
1-2 |
p. 105-112
8 p.
|
article
|
| 23 |
Spin–orbit effects for the diatomic molecules containing halogen elements studied with relativistic effective core potentials: HX, X2 (X=Cl, Br and I) and IZ (Z=F, Cl and Br) molecules
|
Lee, Hyo Sug
|
|
2005
|
311 |
1-2 |
p. 121-127
7 p.
|
article
|
| 24 |
Spin–orbit effects on the electronic spectroscopy of transition metal dihydrides H2M(CO)4 (M=Fe, Os)
|
Vallet, Valérie
|
|
2005
|
311 |
1-2 |
p. 13-18
6 p.
|
article
|
| 25 |
Understanding gold chemistry through relativity
|
Schmidbaur, Hubert
|
|
2005
|
311 |
1-2 |
p. 151-161
11 p.
|
article
|
Journal description