Computational Chemistry
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- 2004
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Mark
Binding of benzylpenicillin to metallo-beta-lactamase: A QM/MM study
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- Contribution to journal › Article
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Mark
A simple correlation-corrected Poisson-Boltzmann theory
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- Contribution to journal › Article
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Mark
Origin invariant calculation of optical rotation without recourse to London orbitals
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- Contribution to journal › Article
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Mark
Protonation status of metal-bound ligands can be determined by quantum refinement
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- 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
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- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-
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- Contribution to journal › Article
- 2003
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Mark
The Electronic Spectrum of Re2Cl82-: A Theoretical Study
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- 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
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- Contribution to journal › Article
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Mark
The ground state potential for the chromium dimer revisited.
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- Contribution to journal › Article
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Mark
Importance of proximal hydrogen bonds in haem proteins.
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- Contribution to journal › Article