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- 2005
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Mark
The coordination of uranyl in water: A combined quantum chemical and molecular simulation study
(
- Contribution to journal › Article
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Mark
Perspectives in Calculations on Excited State in Molecular Systems
2005)(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Multiconfigurational Quantum Chemistry
2005)(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Quantum chemical calculations show that the uranium molecule U-2 has a quintuple bond
(
- Contribution to journal › Article
- 2004
-
Mark
Main group atoms and dimers studied with a new relativistic ANO basis set
2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(15). p.2851-2858(
- Contribution to journal › Article
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Mark
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
(
- Contribution to journal › Article
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Mark
Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
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- Contribution to journal › Article
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Mark
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
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- Contribution to journal › Article
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Mark
Are Hartree-Fock atoms too small or too large?
(
- Contribution to journal › Article
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Mark
Relativistic quantum chemistry: the multiconfigurational approach
(
- Contribution to journal › Article