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, Alloy, Density Functional Theory, Thermodynamic Properties

Abu Asaduzzaman

Associate Professor of Chemistry, Science, Engineering, & Technology, School of Science, Engineering & Technology (Harrisburg)
Top research keywords: Density Functional Theory, Adsorption, Quantum Chemistry, Electronic Properties, Structural Properties

Vincent Meunier

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

Nelson Yaw Dzade

Assistant Professor, John and Willie Leone Department of Energy & Mineral Engineering (EME)
Top research keywords: Density, Density Functional Theory, Heterojunction, Adsorption, Photovoltaics

Susan Sinnott

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

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: Montmorillonite, Chemistry, Computational Chemistry, Surface Complexes, Goethite

Michael Janik

Distinguished Professor, Chemical Engineering
Top research keywords: Density Functional Theory, Catalyst, Formation, First Principle, Density Functional Calculations

Kristen Fichthorn

Merrell R. Fenske Professor, Chemical Engineering
Top research keywords: Nanocrystals, Molecular Dynamics Simulation, Density, Nanowire, Nanoparticle

Adri van Duin

Distinguished Professor, Mechanical Engineering
Top research keywords: ReaxFF, Molecular Dynamics Simulation, ReaxFF Reactive Force Field, Reactive Molecular Dynamics, Reactive Force Field

Zi-Kui Liu

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

Burcu Ozden

Assistant Professor of Engineering, Division of Engineering and Science (Abington)
Top research keywords: Polaritons, AlGaN/GaN High Electron Mobility Transistor, Carbon Dots (C-dots), Electrical Characteristics, TiO2 Photocatalyst

Fernando Soto

Assistant Professor of Energy Engineering, Penn State Greater Allegheny
Top research keywords: Solid Electrolyte Interphase, Density, Hydrogen, Lithium, Density Functional Theory

Stephen Chmely

Assistant Professor, Agricultural & Biological Engineering
Top research keywords: Lignin, Catalyst, Resin, Switchgrass, Density Functional Theory

Konstantinos Alexopoulos

Assistant Research Professor, Chemical Engineering
Top research keywords: Catalyst, HZSM-5, Microkinetic Modeling, Density Functional Theory, Chemical Kinetics Characteristics

Robert Rioux

Professor, Chemical Engineering
Top research keywords: Catalyst, Nanoparticle, Hydrogenation, Ethylene, Silicon Dioxide

Venkatraman Gopalan

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

Vincent Crespi

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

Katherine Freeman

Evan Pugh University Professor of Geosciences, Geosciences
Top research keywords: Carbon 14, Carbon Isotopes, Lipid, Alkane, N-alkanes