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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
(
- Chapter in Book/Report/Conference proceeding › Book chapter
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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
Binding of benzylpenicillin to metallo-beta-lactamase: A QM/MM study
(
- Contribution to journal › Article
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Mark
Competition between a macroion and a polyelectrolyte in complexation with an oppositely charged polyelectrolyte
(
- Contribution to journal › Article
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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
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
(
- Contribution to journal › Article
- 2003
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Mark
The Electronic Spectrum of Re2Cl82-: A Theoretical Study
(
- Contribution to journal › Article
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Mark
II: Properties of Diatomic and Triatomic Molecules. A theoretical study of the X 6Σ+, A 6Σ+, and 6Δ states of CrH
(
- Contribution to journal › Article
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Mark
The ground state potential for the chromium dimer revisited.
(
- Contribution to journal › Article