Theoretical and computational chemistry: electronic structure and properties of discrete and extended systems, materials and structure prediction, molecular self-assembly on surfaces, catalysis
777 Natural Sciences Complex
Buffalo NY, 14260
Phone: (716) 645-4332
Fax: (716) 645-6963
Eva's research is geared towards studying the electronic structure, properties and reactivity of a wide variety of materials using first-principles calculations. She is interested in high pressure science, superhard, superconducting, quantum and planetary materials, catalysis, as well as solvated electrons and electrides. Her group develops algorithms for the a priori prediction of the structures of crystals, interfaces them with machine learning models, and applies them in materials discovery. Eva has been interviewed by Scientific American, NPR's Science Friday, as well as CBC's Quirks and Quarks on recent breakthroughs in the search for a room temperature superconductor.
The research in my group focuses on studying the electronic and geometrical structures, properties, and reactivity of molecules, nanosystems, interfaces and solids – whether they be inorganic or organic – using the computational approaches of quantum chemistry, and solid state physics (band structure methods).