Mark R. Pederson

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We discuss recent progress towards the establishment of important structure-property-function relationships in eumelanins – key functional bio-macromolecular systems responsible for photo-protection and immune response in humans, and implicated in the development of melanoma skin cancer. We focus on the link between eumelanin's secondary structure and(More)
We report first-principles density-functional calculations for hydroquinone (HQ), indolequinone (IQ), and semiquinone (SQ). These molecules are believed to be the basic building blocks of the eumelanins, a class of biomacromolecules with important biological functions (including photoprotection) and with the potential for certain bioengineering(More)
We report Kondo resonances in the conduction of single-molecule transistors based on transition metal coordination complexes. We find Kondo temperatures in excess of 50 K, comparable to those in purely metallic systems. The observed gate dependence of the Kondo temperature is inconsistent with observations in semiconductor quantum dots and a simple(More)
We demonstrate that our tight-binding method { which is based on tting the energy bands and the total energy of rst-principles calculations as a function of volume { can be easily extended to accurately describe carbon and silicon. We present equations of state that give the correct energy ordering between structures. We also show that quantities that were(More)
We have investigated the importance of nonlinear core corrections ͑NLCC͒ for accurate density-functional based pseudopotential ͑PSP͒ calculations. The quality of the PSP approach is assessed by comparing it to accurate all-electron calculations. It is found that a correct description of spin-polarized states requires the NLCC, even for first-row atoms. This(More)
We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing several candidate structures for the ground state geometry for each size. The full polarizability tensor is determined for about 5-6 isomers of each cluster size using the finite-field(More)
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