Estela Blaisten-Barojas


Director, Computational Materials Science Center

Primary Research: Computational Physics

Office: 221 Research Hall Phone: 703-993-1988
Personal Website:

Current Research Interests

My research focuses on the organization of the microscopic interactions between atoms and molecules in condensed phases of materials including biomaterials. This research involves large scale dynamical simulations of systems in condensed phases, computational statistical mechanics algorithms, physics of elemental and molecular clusters, development of model potentials and molecular dynamics modeling, applications of quantum chemistry to nanoscience, and machine learning discovery in solid state and soft materials including biomaterials.

Current projects with the participation of graduate and undergraduate students:

  • thermodynamics and structure discovery of a family of copolymers that self-assemble forming nanoparticles and that are proned to adhere drops of other polymers by wetting.
  • determination of metallic alloys glass behavior based on machine learning clustering analysis of topological properties
  • de novo approach to investigate the multi-conformational connectivity of peptides in solution
  • correlation between the porous network and energetics of zeolites with cubic space group crytallographic structure

Teaching Interests

CSI 780 Computational Physics and Applications/PHYS 613 Computational Physics II

(offered yearly in Fall semesters)

CSI 786 Molecular Dynamics Modeling

(offered in Spring semesters every alternative year: 2015, 2017, 2019, etc)

CSI 782 Statistical Mechanics for Modeling and Simulation

(offered in Fall semesters every alternative year: 2015, 2017, 2019, etc)

CSI 783/PHYS 736/CHEM 736 Computational Quantum Mechanics

(offered in Spring semesters every alternative year: 2015, 2017, 2019, etc)

CSI 898 Research Colloquia in Modeling and Simulation

(offered every semester)


Mason Research article, March 2012