Computational Chemistry
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- 2008
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An intramolecular induction correction model of the molecular dipole moment.
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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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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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A theoretical study of the binding and electronic spectrum of the Mo-2 molecule
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A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037(
- Contribution to journal › Article
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The crystal structure of peroxymyoglobin generated through cryoradiolytic reduction of myoglobin compound III during data collection
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Simulating equilibrium surface forces in polymer solutions using a canonical grid method
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Protonation of the proximal histidine ligand in heme peroxidases.
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Simulations of surface forces in polyelectrolyte solutions.
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Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
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- Contribution to journal › Article