Computational Chemistry
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- 2004
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Mark
On the effects of spin-orbit coupling on molecular properties: Dipole moment and polarizability of PbO and spectroscopic constants for the ground and excited states
(
- Contribution to journal › Scientific review
-
Mark
Theoretical aspects of tetrapyrrole biochemistry
2004)(
- Thesis › Doctoral thesis (compilation)
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Mark
A theoretical study of the bonding in trivalent americium complexes
(
- Contribution to journal › Article
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Mark
A simple correlation-corrected Poisson-Boltzmann theory
(
- Contribution to journal › Article
-
Mark
A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures
(
- Contribution to journal › Article
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Mark
Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
(
- 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
Origin invariant calculation of optical rotation without recourse to London orbitals
(
- Contribution to journal › Article
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Mark
A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-
(
- Contribution to journal › Article
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Mark
On the Effects of Spin-Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States
(
- Chapter in Book/Report/Conference proceeding › Book chapter