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Departamento de Química

Chemical Lectures


November 03 2015

Motion: Hallmark of Life. From Marsupials to Molecules
Prof. Martin Karplus
Nobel Prize in Chemistry 2013


The lecture will present an intellectual path from the role of motion in animals to the molecules that make the motion possible. Motion is usually a way of distinguishing live animals from those that are not, but not always. Just as for the whole animal, motion is an essential part of the function of the cellular components. What about the molecules themselves? Does motion distinguish animate from inanimate molecules? For animals to move, they require energy, which is obtained primarily by using oxygen. So how are whales and dolphins able to use their muscles to dive to great depths, where oxygen is not available? The immediate energy source for muscle function is the molecule ATP. Nature, by evolution, has developed a marvelous rotary nanomotor for the generation of this molecule. Experiments and simulations, particularly those with supercomputers, are now revealing the mechanism of this nanomotor and other cellular machines. Read more

May 22 de 2015

Density functional theory: A great success story and how to improve it
Prof. Kieron Burke
Department of Chemistry and Department of Physics, University of California, Irvine


Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. It is a bizarre approach to the quantum mechanics of many particle systems. Its unreasonable utility for electronic problems is slowly transforming the world we live in, as was recognized by the 1998 Nobel Prize in chemistry, and the publication of more than 30,000 papers last year using it [1]. In the first half of my talk, I will explain in general terms what density functional theory is. In the second half, I will show how some simple reasoning led to some recent powerful results [2,3] that impact all DFT calculations today. Read more




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