Computational Chemistry
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- 2008
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Mark
A DFT investigation on structural and redox properties of a synthetic Fe6S6 assembly closely related to the [FeFe]-hydrogenases active site
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- Contribution to journal › Article
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Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
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- Contribution to journal › Article
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Mark
Ion-ion correlation attraction in a molecular solvent.
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- Contribution to journal › Article
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Interaction of Nanometric Clay Platelets
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- Contribution to journal › Article
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Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
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- Contribution to journal › Article
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
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- Contribution to journal › Article
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Mark
Theoretical pressure and dielectric second virial coefficients of CO-Ar
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- Contribution to journal › Article
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Mark
Like-charge attraction in a slit system: pressure components for the primitive model and molecular solvent simulations
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- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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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
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Mark
Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles
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- Contribution to journal › Article