Computational Chemistry
881 – 890 of 1095
- show: 10
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2006
-
Mark
EXAFS structure refinement supplemented by computational chemistry
(
- Contribution to journal › Article
- 2005
-
Mark
Excitation energies for transition metal atoms - A comparison between coupled cluster methods and second-order perturbation theory
(
- Contribution to journal › Scientific review
-
Mark
New relativistic ANO basis sets for transition metal atoms
2005) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 109(29). p.6575-6579(
- Contribution to journal › Article
-
Mark
O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods
(
- Contribution to journal › Article
-
Mark
A comparative reactivity study of microperoxidases based on hemin, mesohemin and deuterohemin
(
- Contribution to journal › Article
-
Mark
New relativistic ANO basis sets for actinide atoms
(
- Contribution to journal › Article
-
Mark
A molecule wired: Electrostatic investigation
(
- Contribution to journal › Article
-
Mark
Binding of charged ligands to macromolecules. Anomalous salt dependence
(
- Contribution to journal › Article
-
Mark
Theoretical study of PbO and the PbO anion
(
- Contribution to journal › Article
-
Mark
The electronic spectrum of the UO2 molecule
(
- Contribution to journal › Article