Estela Blaisten-Barojas is Professor of computational physics and chemistry in the Department of Computational and Data Sciences. She is the director of the Center for Simulation and Modeling (formerly Computational Materials Science Center), coordinator of the Mason Nanotechnology Initiative. and is affiliated with the Department of Chemistry and Biochemistry. Recently, she served as Program Director at the National Science Foundation (NSF) within the Theory, Models and Computational Methods program, Division of Chemistry. She has held an affiliate research appointment with the Institute of Physical Sciences and Technology, University of Maryland, a contractual research appointment at the National Institute of Standards and Technology, and an endowed visiting chair at the Institute of Physics, Universidad Nacional Autonoma de Mexico. She was a Fulbright senior fellow at the Department of Chemistry, Stanford University, and NSF visiting professor at the Chemistry and Physics departments of Johns Hopkins University. She is a Fellow of the American Physical Society (APS), and has served for several years in the APS-Committee of International Science Affairs and in the Executive Committee of the APS-Division of Computational Physics. She is member of the Editorial Board of the Journal of Computational and Theoretical Nanoscience and Review Editor of Frontiers in Nanotechnology.

Her research interests are focused on the organization of the microscopic interactions between atoms and molecules in condensed phases of materials including biomaterials. Her 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 for molecular dynamics, applications of quantum chemistry to nanoscience, and machine learning discovery in solid state materials and soft materials including biomaterials.