Computational Chemistry
881 – 890 of 1103
- show: 10
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2006
-
Mark
The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
(
- Contribution to journal › Article
-
Mark
Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide
(
- Contribution to journal › Article
-
Mark
Cholesky Decomposition of the two-electron integrals: A reliable tool for linear scaling methods?
2006) International Conference on Computational Methods in Science and Engineering 7A-B. p.1299-1299(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases
(
- Contribution to journal › Scientific review
-
Mark
Iron-sulfur clusters: Why iron?
(
- Contribution to journal › Article
-
Mark
Electrostatic Interactions In and Between Biomolecules
2006)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Nitrogen-doped carbon nanotubes under electron irradiation simulated with a tight-binding model
(
- Contribution to journal › Article
-
Mark
Theoretical Reflections of Solvation in Polar Media
2006)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Development and Implementation of Methods in Theoretical Chemistry
2006)(
- Thesis › Doctoral thesis (monograph)
- 2005
-
Mark
Quantum mechanical free energy barrier for an enzymatic reaction
(
- Contribution to journal › Article