Computational Chemistry
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- 2004
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Ion-ion correlations in liquid dispersions
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- Contribution to journal › Article
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On the role of the axial ligand in heme proteins: a theoretical study
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- Contribution to journal › Article
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Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations
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- Contribution to journal › Article
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Surface forces in polymer fluids: A comparison between simulations and density functional theory
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- Contribution to journal › Article
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Local properties of quantum chemical systems: The LoProp approach
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- Contribution to journal › Article
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Evaluating the accuracy of a density functional theory of polymer solutions with additive hard sphere diameters
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- Contribution to journal › Article
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Onset of cohesion in cement paste
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- Contribution to journal › Article
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A theoretical study of the excited states of CrH: Potential energies, transition moments, and lifetimes
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- Contribution to journal › Article
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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
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Study of the hydronium ion in water. A combined quantum chemical and statistical mechanical treatment
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- Contribution to journal › Article