Computational Chemistry
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- 2008
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Mark
Simple N UF3 and P UF3 molecules with triple bonds to uranium
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- Contribution to journal › Article
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New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
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Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.13058-13065(
- Contribution to journal › Article
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Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene
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- Contribution to journal › Article
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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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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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An intramolecular induction correction model of the molecular dipole moment.
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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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A theoretical study of the binding and electronic spectrum of the Mo-2 molecule
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- Contribution to journal › Article