DukeSpace

Browsing by Author "0334641"

DukeSpace

Browsing by Author "0334641"

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  • Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas-Kuhn Sum Rules
    Hu, Xiangqian; Xiao, Dequan; Keinan, Shahar; Therien, Michael; Yang, Weitao; Beratan, David (AMER CHEMICAL SOC, 2010)
    Successfully predicting the frequency dispersion of electronic hyperpolarizabilities is an unresolved challenge in materials science and electronic structure theory. We show that the generalized Thomas-Kuhn sum rules, ...
  • 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 ...