| 1 |
Synthesis, Electronic Structure, and Structural Characterization of the New, "Non-Innocent" 4,5-Dithio-Catecholate Ligand, Its Metal Complexes, and Their Oxidized 4,5-Dithio-o-quinone Derivatives
Coucouvanis D, Paital AR, Zhang QW, Lehnert N, Ahlrichs R, Fink K, Fenske D, Powell AK, Lan YH
Inorganic Chemistry, 48(18), 8830, 2009 |
| 2 |
Nuclear second analytical derivative calculations using auxiliary basis set expansions
Deglmann P, May K, Furche F, Ahlrichs R
Chemical Physics Letters, 384(1-3), 103, 2004 |
| 3 |
An evaluation by density functional theory of M-M interactions in organometallic clusters with the [Fe3MoS3](2+) cores
Nava P, Han J, Ahlrichs R, Coucouvanis D
Inorganic Chemistry, 43(10), 3225, 2004 |
| 4 |
Electronic photodissociation spectroscopy of Au-n(-)center dot Xe (n=7-11) versus time-dependent density functional theory prediction
Gilb S, Jacobsen K, Schooss D, Furche F, Ahlrichs R, Kappes MM
Journal of Chemical Physics, 121(10), 4619, 2004 |
| 5 |
Atom distributions in binary atom clusters: A perturbational approach and its validation in a case study
Weigend F, Schrodt C, Ahlrichs R
Journal of Chemical Physics, 121(21), 10380, 2004 |
| 6 |
Time-dependent density functional methods for excited state properties (vol 117, pg 7433, 2002)
Furche F, Ahlrichs R
Journal of Chemical Physics, 121(24), 12772, 2004 |
| 7 |
Density functional theory calculations and exploration of a possible mechanism of N-2 reduction by nitrogenase
Huniar U, Ahlrichs R, Coucouvanis D
Journal of the American Chemical Society, 126(8), 2588, 2004 |
| 8 |
The structure of magnesium alanate
Fichtner M, Engel J, Fuhr O, Gloss A, Rubner O, Ahlrichs R
Inorganic Chemistry, 42(22), 7060, 2003 |
| 9 |
Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation
Sierka M, Hogekamp A, Ahlrichs R
Journal of Chemical Physics, 118(20), 9136, 2003 |
| 10 |
Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr
Weigend F, Furche F, Ahlrichs R
Journal of Chemical Physics, 119(24), 12753, 2003 |
