Affiliated Researchers: First-principles Calculations
Affiliates are Penn Staters who have a connection to or an interest in the work of the Institute of Energy and the Environment.
Displaying 7 search result(s) for First-principles Calculations.
Yi Wang
Research Professor, Materials Science and Engineering
Top research keywords: Phonons, Phonon, Thermodynamic Properties, Thermodynamic Property, Thermodynamics
Shunli Shang
Research Professor, Materials Science and Engineering
Top research keywords: First-principles Calculations, Density, Density Functional Theory, Alloying, Elastic Moduli
Zi-Kui Liu
Professor, Materials Science and Engineering
Top research keywords: First-principles Calculations, Density, Thermodynamics Modeling, Thermodynamic Modeling, Thermodynamic Properties
Allison Beese
Professor, Materials Science and Engineering
Top research keywords: Three Dimensional Printing, Additive Manufacturing, Mechanical Properties, Ti-6Al-4V (Ti64), Ti-6Al-4V
Fernando Soto
Assistant Professor of Energy Engineering, Penn State Greater Allegheny
Top research keywords: Surface (Surface Science), Solid Electrolyte, Density, Solid Electrolyte Interphase, Density Functional Theory
Nelson Yaw Dzade
Assistant Professor, John and Willie Leone Department of Energy & Mineral Engineering (EME)
Top research keywords: Density, Surface (Surface Science), Density Functional Theory, Heterojunction, Adsorption
Susan Sinnott
Department Head and Professor, Materials Science and Engineering
Top research keywords: Molecular Dynamics Simulation, Density, Surface (Surface Science), Carbon Nanotube, Computer Simulation