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 17 search result(s) for Density Functional Theory.

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

Abu Asaduzzaman



Top research keywords: Adsorption, Atoms, Density Functional Theory, Electronic Property, Electronic Properties

Lorena Tribe


Professor of Chemistry, Division of Science (Berks)
Top research keywords: Computational Chemistry, Glyphosate, Montmorillonite, Sodium Chloride, Chemistry

Vincent Meunier


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

Yi Wang


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

Robert Rioux


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

Kristen Fichthorn


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

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


Professor and Kenneth Kuan-Yuo Kuo Early Career Professorship, 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, Metal Complexes, Solid Electrolyte, Transition Metals

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, Structural Properties

Vincent Crespi


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

Stephen Chmely


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

Michael Janik


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

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, Photocatalysts, Energy