Affiliated Researchers: Density Functional Theory
Affiliates are Penn Staters who have a connection to or an interest in the work of the Institute of Energy and the Environment.
Displaying 21 search result(s) for Density Functional Theory.
Lorena Tribe
Professor of Chemistry, Division of Science (Berks)
Top research keywords: Computational Chemistry, Glyphosate, Montmorillonite, Sodium Chloride, Chemistry
Abu Asaduzzaman
Top research keywords: Adsorption, Atoms, Density Functional Theory, Electronic Property, Electronic Properties
Yi Wang
Research Professor, Materials Science and Engineering
Top research keywords: Phonons, Phonon, Thermodynamic Properties, Thermodynamic Property, Thermodynamics
Vincent Meunier
Professor, Engineering Science and Mechanics
Top research keywords: Nanoribbon, Electronic Properties, Graphene Nanoribbon, Graphene, Density Functional Theory
Robert Rioux
Professor, Chemical Engineering
Top research keywords: Catalysts, Nanoparticles, Hydrogenation, Adsorption, Silica
Nelson Yaw Dzade
Assistant Professor, John and Willie Leone Department of Energy & Mineral Engineering (EME)
Top research keywords: Density Functional Theory, Adsorption, Hydrogen Evolution Reaction, Surface, Nanorods
Michael Janik
Professor, Chemical Engineering
Top research keywords: Density Functional Theory, Adsorption, Catalysts, Oxidation, Surface
Susan Sinnott
Department Head and Professor, Materials Science and Engineering
Top research keywords: Molecular Dynamics, Simulation, Many-Body Potential, Density Functional Theory, Computer Simulation
Kristen Fichthorn
Merrell R. Fenske Professor, Chemical Engineering
Top research keywords: Molecular Dynamics, Simulation, Nanocrystals, Surface, Density Functional Theory
Venkatraman Gopalan
Professor, Materials Science and Engineering
Top research keywords: Ferroelectric Materials, Domain Walls, Lithium Tantalate, Harmonic Generation, Domain Wall
Ismaila Dabo
Corning Faculty Fellow Associate Professor of Materials Science and Engineering, Materials Science and Engineering
Top research keywords: Density Functional Theory, Electronic Structure, Transition Metals, Energy, Photocatalysts
Ola Rashwan
Lecturer in Mechanical Engineering, School of Science, Engineering & Technology (Harrisburg)
Top research keywords: Solar Cells, Perovskite, Thin Film Solar Cells, Lead, Electronic Properties
Adri van Duin
Distinguished Professor, Mechanical Engineering
Top research keywords: Molecular Dynamics, Field Theory (physics), Simulation, Force, Computer Simulation
Konstantinos Alexopoulos
Assistant Research Professor, Chemical Engineering
Top research keywords: Catalysts, Dehydration, Butenes, Catalyst, Zeolites
Fernando Soto
Assistant Professor of Energy Engineering, Penn State Greater Allegheny
Top research keywords: Solid Electrolytes, Density Functional Theory, Solid Electrolyte, Electrolytes, Lithium
Stephen Chmely
Assistant Professor, Agricultural & Biological Engineering
Top research keywords: Lignin, Catalysts, Biomass, Stereolithography, Ligands
Shunli Shang
Research Professor, Materials Science and Engineering
Top research keywords: Phonons, Phonon, Thermodynamics, Alloy, Density Functional Theory
Zi-Kui Liu
Professor, Materials Science and Engineering
Top research keywords: Thermodynamics, Alloy, Phonons, Thermodynamic Property, Thermodynamic Properties
Vincent Crespi
Distinguished Professor, Physics
Top research keywords: Carbon Nanotubes, Monolayers, Nanotubes, Phonons, Graphene
Katherine Freeman
Evan Pugh University Professor of Geosciences, Geosciences
Top research keywords: Biomarker, Lipid, Carbon Isotope, Biological Marker, Alkane
Sridhar Komarneni
Distinguished Professor, Ecosystem Science and Management
Top research keywords: Microwaves, Hydrothermal Synthesis, Gels, Positive Ions, Nanocomposites