The mission of CAST is to advance our understanding of how electronic structure and bonding influence the chemical and physical properties of heavy elements that lead to the development of game-changing nuclear technologies that improve energy security, environmental remediation, and train the next generation of nuclear scientists.


Saturday, April 22, 2017

March for Science

Monday, October 2, 2017

CAST Meeting

Professor Highlight

Dr. Enrique R. Batista

Enrique R. Batista, received a B.S. in physics, with honors from the University of Buenos Aires, Argentina, M.S. and Ph.D. in physics from the U. of Washington. Post Ph.D. he worked as a postdoctoral fellow at Columbia University, in the Environmental Molecular Sciences Institute, funded by the NSF.  He joined LANL in 2003 as a post-doctoral fellow at the Theoretical Chemistry and Molecular Physics group, and became a Technical Staff Member of the laboratory in 2005.  Since 2016 he is Deputy Director of the Center for Non-Linear Studies (CNLS).  His research at the laboratory focuses on development of computational methodology and application to the simulations of actinide chemistry in gas phase and in solution, and on electronic structure studies of transition metal complexes with application to homogeneous catalytic processes.  His studies also extend to solid-state systems and the evaluation of material deformations due to defects or impurities, and the effect of these deformations in the material properties.


Areas of Research

 -          Properties of dissolved species in liquid phases.  Coordination, diffusivities, and solvation free energies.  Preferred approach is molecular dynamics at the ab-initio and classical potentials levels.

-          Heavy element chemistry.  Understanding of the structure of chemical bonding in heavy element compounds.  Development of computational methodology for inclusion of relativistic corrections to studies of electronic excitations.

-          Electronic structure of materials for organic solid state lighting.  Understanding and quantification of the underlying mechanisms of charge mobility and light emission.  Development and optimization of possible materials.

-          Surface physics and chemistry, crystal growth, surface reactivity and catalysis.