Computational Chemistry
751 – 760 of 1103
- show: 10
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2008
-
Mark
Interaction of Nanometric Clay Platelets
(
- Contribution to journal › Article
-
Mark
A DFT investigation on structural and redox properties of a synthetic Fe6S6 assembly closely related to the [FeFe]-hydrogenases active site
(
- Contribution to journal › Article
-
Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- Contribution to journal › Article
-
Mark
A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.
(
- Contribution to journal › Article
-
Mark
Analytic derivatives for the Cholesky representation of the two-electron integrals.
(
- Contribution to journal › Article
-
Mark
Linear scaling multireference singles and doubles configuration interaction.
(
- Contribution to journal › Article
-
Mark
Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
(
- Contribution to journal › Article
-
Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
-
Mark
Like-charge attraction in a slit system: pressure components for the primitive model and molecular solvent simulations
(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.13058-13065(
- Contribution to journal › Article