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 20 search result(s) for Density Functional Theory.

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

Yi Wang

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

Jon-Paul Maria

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

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

Kristen Fichthorn

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

Robert Rioux

Professor, Chemical Engineering
Top research keywords: Nanoparticle, Platinum, Surface (Surface Science), Hydrogenation, Oxidation Reaction

Michael Janik

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

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

Vincent Meunier

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

Long-Qing Chen

Hamer Professor, Materials Science and Engineering
Top research keywords: Ferroelectric Material, Phase-field Model, Phase Field, Thin Films, Phase Field Model

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

Adri van Duin

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

Konstantinos Alexopoulos

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

Stephen Chmely

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

Enrique Gomez

Professor, Chemical Engineering
Top research keywords: Block Copolymer, Poly(3-hexylthiophene) (P3HT), Conjugated Polymer, Organic Solar Cells, Conjugated Polymers

Vincent Crespi

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

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