Conferencia de Martin Head-Gordon

Sociedad Química de México A.C. 

Se invita a estudiantes, profesores, investigadores e industriales de la Química, a participar en el 




  " La Química nos une"

a celebrarse del 26 al 29 de septiembre 2017, en Puerto Vallarta, Jalisco, México, teniendo como sede Hotel The Westin Resort & Spa Puerto Vallarta 


 Prof. Martin Head-Gordon

Kenneth S. Pitzer Center for Theoretical Chemistry,

Department of Chemistry, University of California, and,

Chemical Sciences Division, Lawrence Berkeley National Laboratory

An Electronic Structure Research Group

Our research centers on the development and application of methods that predict the electronic structure of interesting molecules. Exciting progress has occurred over the last decade to the extent that many ground state molecular properties are accurately and routinely calculated. In cases of exotic transient species, theoretical approaches can in fact be the most feasible tool available. We seek to open new classes of chemical problems to study via electronic structure theory. Realization of this goal generally requires the coupling of fundamental quantum mechanics with large scale scientific computing.

 Electronic structure theory is broad in scope with existing connections to many branches of experimental chemistry, and the potential for many more. Interesting molecules may range from diatomics through medium sized organic and inorganic species to adsorbate-surface systems. The molecules may be in their ground electronic state or they may be electronically excited. Time-independent properties such as geometric structure and relative energies are often of interest, or we may be concerned with transitions between levels and dynamical processes.

For more details, visit the group's website:

 Conference abstract  

"Some new developments in density functional theory for calculating and analyzing inter and intramolecular interactions"


Kenneth S. Pitzer Center for Theoretical Chemistry,

Department of Chemistry, University of California, and,

Chemical Sciences Division, Lawrence Berkeley National Laboratory,

Berkeley CA 94720, USA. 

Density functional theory (DFT) is the most widely used electronic structure theory.  Crucial to its future is the problem of designing functionals with improved predictive power.  I shall describe a new approach to functional design, “survival of the most transferable”, and show how the resulting functionals offer unprecedented accuracy for DFT calculations of intermolecular interactions. As a counterpoint to this vital numerical development, I will discuss the challenge of obtaining physical insight into DFT calculations of intermolecular and interactions.  We are aiming to meet this challenge with new energy decomposition analysis (EDA) methods that separate interactions associated with frozen fragment electronic structure, from induced electrostatics, and forward and backwards charge transfer.  I will present a variety of examples, such as the triplex between vinyl alcohol radical cation, formaldehyde and water, which is a rearranged form of the glycerol radical cation.  Finally I will consider chemical bonds, where spin-coupling between electrons must also be explicitly accounted for.





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