Affiliated Researchers | Institute of Energy and the Environment

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

Displaying 19 search result(s) for Density Functional Theory.

Shunli Shang

Research Professor, Materials Science and Engineering
Top research keywords: First-principles Calculations, Density, Density Functional Theory, Alloying, Thermodynamic Properties

Susan Sinnott

Department Head and Professor, Materials Science and Engineering
Top research keywords: Molecular Dynamics Simulation, Density, Surface (Surface Science), Carbon Nanotube, Computer Simulation

Lorena Tribe

Professor of Chemistry, Division of Science (Berks)
Top research keywords: Computational Chemistry, Surface Complexes, Goethite, Adsorption, Optical Modes

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

Yi Wang

Research Professor, Materials Science and Engineering
Top research keywords: Phonons, Phonon, Thermodynamic Properties, Thermodynamic Property, Thermodynamics

Zi-Kui Liu

Professor, Materials Science and Engineering
Top research keywords: First-principles Calculations, Density, Thermodynamics Modeling, Thermodynamic Modeling, Thermodynamic Properties

Adri van Duin

Distinguished Professor, Mechanical Engineering
Top research keywords: ReaxFF, Surface (Surface Science), Computer Simulation, Molecular Dynamics Simulation, ReaxFF Reactive Force Field

Kristen Fichthorn

Merrell R. Fenske Professor, Chemical Engineering
Top research keywords: Surface (Surface Science), Density, Molecular Dynamics Simulation, Nanowire, Nanoparticle

Burcu Ozden

Assistant Professor of Engineering, Division of Engineering and Science (Abington)
Top research keywords: Polaritons, Transistor, AlGaN-GaN, Electron Mobility, GaN HEMT

Jon-Paul Maria

Professor of Materials Science and Engineering, Materials Science and Engineering
Top research keywords: Thin Films, Film, Oxide Compound, Ferroelectric Material, Permittivity

Michael Janik

Distinguished Professor, Chemical Engineering
Top research keywords: Density, Density Functional Theory, Surface (Surface Science), Oxidation Reaction, Density Functional Calculations

Vincent Meunier

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

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

Venkatraman Gopalan

Professor, Materials Science and Engineering
Top research keywords: Ferroelectric Material, Thin Films, Domain Wall, Film, Lithium Tantalate

Konstantinos Alexopoulos

Assistant Research Professor, Chemical Engineering
Top research keywords: ZSM-5, Microkinetic Modeling, Single-atom Catalysts, Formation, Density Functional Theory

Stephen Chmely

Assistant Professor, Agricultural & Biological Engineering
Top research keywords: Lignin, Density Functional Theory, 3D Printing, Mixed Metal Oxide Catalyst, Phosphide

Vincent Crespi

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

Katherine Freeman

Evan Pugh University Professor of Geosciences, Geosciences
Top research keywords: Carbon 14, Carbon Isotopes, Eocene, N-alkanes, Organic Matter

Affiliated Researchers: Density Functional Theory