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What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
Date:
February 8, 2013
Creator:
Martin, Jan M. L.
System:
The UNT Digital Library
Halogen Bonds: Benchmarks and Theoretical Analysis
This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.
Date:
March 1, 2013
Creator:
Kozuch, Sebastian & Martin, Jan M. L.
System:
The UNT Digital Library