Affiliated Researchers: Density Functional Theory

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

Displaying 14 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 Properties, Electronic Property

Michael Janik


Professor, Chemical Engineering
Top research keywords: Density Functional Theory, Adsorption, Catalysts, Oxidation, Surface

Shunli Shang


Senior Scientist, Materials Science and Engineering
Top research keywords: Phonons, Phonon, Thermodynamics, Alloy, Density Functional Theory

Robert Rioux


Professor, Chemical Engineering
Top research keywords: Catalysts, Nanoparticles, Hydrogenation, Adsorption, Silica

Zi-Kui Liu


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

Ola Rashwan


Lecturer in Mechanical Engineering, School of Science, Engineering & Technology (Harrisburg)
Top research keywords: Solar Cells, Perovskite, Thin Film Solar Cells, Texturing, Nanostructures

Adri van Duin


Professor and Kenneth Kuan-Yuo Kuo Early Career Professorship, Mechanical Engineering
Top research keywords: Molecular Dynamics, Field Theory (physics), Simulation, Force, Computer Simulation

Kristen Fichthorn


Merrell R. Fenske Professor, Chemical Engineering
Top research keywords: Molecular Dynamics, Simulation, Nanocrystals, Surface, Density Functional Theory

Konstantinos Alexopoulos


Assistant Research Professor, Chemical Engineering
Top research keywords: Catalysts, Butenes, Dehydration, Zeolites, Catalyst

Stephen Chmely


Assistant Professor, Agricultural & Biological Engineering
Top research keywords: Lignin, Catalysts, Biomass, Ligands, Depolymerization

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, Ferroelectric Switching

Vincent Crespi


Distinguished Professor, Physics
Top research keywords: Carbon Nanotubes, Monolayers, Nanotubes, Phonons, Carbon

Nelson Yaw Dzade


Assistant Professor, John and Willie Leone Department of Energy & Mineral Engineering (EME)