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- 2004
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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
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
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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
A simple correlation-corrected Poisson-Boltzmann theory
(
- Contribution to journal › Article
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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
Theoretical aspects of tetrapyrrole biochemistry
2004)(
- Thesis › Doctoral thesis (compilation)
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Mark
Are Hartree-Fock atoms too small or too large?
(
- 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