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Affiliated Researchers: First-principles

Affiliates are Penn Staters who have a connection to or an interest in the work of the Institute of Energy and the Environment.

Displaying 11 search result(s) for First-principles.

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

Vincent Meunier


Professor, Engineering Science and Mechanics
Top research keywords: Graphene, Nanoribbon, Density, Electronic Properties, Carbon Nanotube

Allison Beese


Professor, Materials Science and Engineering
Top research keywords: Three Dimensional Printing, Additive Manufacturing, Mechanical Properties, Ti-6Al-4V (Ti64), Ti-6Al-4V

Ola Rashwan


Associate Professor in Mechanical Engineering, School of Science, Engineering & Technology (Harrisburg)
Top research keywords: Progressive Model, Modeling Approach, Solution Algorithm, Halide, New Modeling

Abu Asaduzzaman


Associate Professor of Chemistry, Science, Engineering, & Technology, School of Science, Engineering & Technology (Harrisburg)
Top research keywords: Density, Surface (Surface Science), Adsorption, Electronic Property, Electronic Properties

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

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

Vincent Crespi


Distinguished Professor, Physics
Top research keywords: Carbon Nanotube, Monolayers, Nanotube, Graphene, Density