Computational Chemistry
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- 2008
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Mark
An intramolecular induction correction model of the molecular dipole moment.
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- Contribution to journal › Article
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A theoretical study of the binding and electronic spectrum of the Mo-2 molecule
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- Contribution to journal › Article
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Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
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- Contribution to journal › Article
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Mark
Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
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- Contribution to journal › Article
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Mark
Simulating equilibrium surface forces in polymer solutions using a canonical grid method
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- Contribution to journal › Article
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Mark
Protonation of the proximal histidine ligand in heme peroxidases.
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- Contribution to journal › Article
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Mark
Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
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- Contribution to journal › Article
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Secondary bonding interactions in biomimetic [2Fe-2S] clusters
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- Contribution to journal › Article
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Mark
Accuracy of typical approximations in classical models of intermolecular polarization
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- Contribution to journal › Article
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Development and Application of a First Principle Molecular Model for Solvent Effects
2008)(
- Thesis › Doctoral thesis (compilation)