Browsing Duke Faculty Scholarship by Author "0467538"

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Revealing Noncovalent Interactions

Johnson, Erin; Keinan, Shahar; Mori-Sanchez, Paula; Contreras-Garcia, Julia; Yang, Weitao (AMER CHEMICAL SOC, 2010)

Molecular structure does not easily identify the intricate noncovalent interactions that govern many areas of biology and chemistry, including design of new materials and drugs. We develop an approach to detect noncovalent ...
Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness

Johnson, Erin; Yang, Weitao (AMER INST PHYSICS, 2010)

It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states ...