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- Erin E Dahlke, Michelle A Orthmeyer, Donald G. Truhlar
- The journal of physical chemistry. B
- 2008

We have assessed the ability of 52 methods including 15 multicoefficient correlation methods (MCCMs), two complete basis set (CBS) methods, second-order MÃ¸ller-Plesset perturbation theory (MP2) withâ€¦ (More)

- Erin E Dahlke, Donald G. Truhlar
- The journal of physical chemistry. B
- 2005

The accuracy of existing density functional methods for describing the noncovalent interaction energies in small water clusters is investigated by testing 25 density functionals against a data set ofâ€¦ (More)

- Erin E Dahlke, Donald G. Truhlar
- Journal of chemical theory and computation
- 2007

The electrostatically embedded many-body expansion (EE-MB), previously applied to the total electronic energy, is here applied only to the electronic correlation energy (CE), combined with aâ€¦ (More)

- Erin E Dahlke, Hannah R Leverentz, Donald G. Truhlar
- Journal of chemical theory and computation
- 2008

We have applied a many-body (MB) expansion, the electrostatically embedded many-body (EE-MB) approximation, and the electrostatically embedded many-body expansion of the correlation energyâ€¦ (More)

- Erin E Dahlke, Ryan M. Olson, Hannah R Leverentz, Donald G. Truhlar
- The journal of physical chemistry. A
- 2008

Water hexamers provide a critical testing ground for validating potential energy surface predictions because they contain structural motifs not present in smaller clusters. We tested the ability ofâ€¦ (More)

- Anastassia Sorkin, Erin E Dahlke, Donald G. Truhlar
- Journal of chemical theory and computation
- 2008

The electrostatically embedded many-body expansion (EE-MB), at both the second and third order, that is, the electrostatically embedded pairwise additive (EE-PA) approximation and theâ€¦ (More)

- Erin E Dahlke, Donald G. Truhlar
- The journal of physical chemistry. B
- 2006

We have tested the ability of four commonly used density functionals (three of which are semilocal and one of which is nonlocal) to outperform accurate pairwise additive approximations in theâ€¦ (More)

- Erin E Dahlke, Donald G. Truhlar
- Journal of chemical theory and computation
- 2008

We have applied the electrostatically embedded many-body (EE-MB) method truncated at the two-body level (also called the pairwise additive EE-MB method or the EE-PA approximation) and the three-bodyâ€¦ (More)

- Erin E Dahlke, Donald G. Truhlar
- Journal of chemical theory and computation
- 2007

The use of background molecular charge to incorporate environmental effects on a molecule or active site is widely employed in quantum chemistry. In the present article we employ this practice inâ€¦ (More)

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