Affiliated Researchers: Density Functional 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 10 search result(s) for Density Functional Calculations.
Yi Wang
Research Professor, Materials Science and Engineering
Top research keywords: Phonons, Phonon, Thermodynamic Properties, Thermodynamic Property, Thermodynamics
Lorena Tribe
Professor of Chemistry, Division of Science (Berks)
Top research keywords: Computational Chemistry, Surface Complexes, Goethite, Adsorption, Optical Modes
Shunli Shang
Research Professor, Materials Science and Engineering
Top research keywords: First-principles Calculations, Density, Elastic Moduli, Thermodynamic Properties, Alloying
Zi-Kui Liu
Professor, Materials Science and Engineering
Top research keywords: First-principles Calculations, Density, Thermodynamics Modeling, Thermodynamic Modeling, Thermodynamic 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
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
Kristen Fichthorn
Merrell R. Fenske Professor, Chemical Engineering
Top research keywords: Surface (Surface Science), Density, Molecular Dynamics Simulation, Computer Simulation, Nanowire
Michael Janik
Professor, Chemical Engineering
Top research keywords: Density, Density Functional Theory, Surface (Surface Science), Oxidation Reaction, Density Functional Calculations
Susan Sinnott
Department Head and Professor, Materials Science and Engineering
Top research keywords: Molecular Dynamics Simulation, Density, Surface (Surface Science), Carbon Nanotube, Computer Simulation
Sridhar Komarneni
Distinguished Professor, Ecosystem Science and Management
Top research keywords: Hydrothermal Synthesis, X-Ray Diffraction, Density, Composite Material, Nanocomposite