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)
agency thereof, nor any of their employees or officers, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific(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)
After a general introduction into the field of molecular magnets the discussion focuses on a more specific discussion of their most important representative species, single-molecule magnets incorporating transition metal ions. We overview traditional model approaches for the phenomenological description of such systems and outline some ways used to(More)
Two roads diverged in a yellow wood, And sorry I could not travel both And be one traveler, long I stood And looked down one as far as I could To where it bent in the undergrowth. .. Abstract The 30 th anniversary of the Perdew-Zunger paper on the self-interaction correction (SIC) of density functional approximations to the exchange-correlation energy was(More)
Description: Advances in Atomic, Molecular, and Optical Physics provides a comprehensive compilation of recent developments in a field that is in a state of rapid growth, as new experimental and theoretical techniques are used on many problems, both old and new. Topics covered include related applied areas, such as atmospheric science, astrophysics, surface(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)
iii Foreword udget stress, political change, and heightened global competition are forcing a reexamination of conservation and environmental programs for U.S. agriculture. Questions about reauthorizing the Conservation Reserve Program typify the tradeoffs. Currently, that effort is the major solution to environmental problems related to agriculture. But(More)