Affiliated Researchers: Density Functional Theory

Susan Sinnott

Department Head and Professor, Materials Science and Engineering
Top research keywords: Molecular Dynamics, Simulation, Many-Body Potential, Density Functional Theory, Computer Simulation

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

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

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

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

Joshua Robinson

Professor, Materials Science and Engineering
Top research keywords: Graphene, Monolayers, Transition Metals, Heterojunctions, Monolayer

Venkatraman Gopalan

Professor, Materials Science and Engineering
Top research keywords: Ferroelectric Materials, Domain Walls, Lithium Tantalate, Harmonic Generation, Domain Wall

Long-Qing Chen

Hamer Professor, Materials Science and Engineering
Top research keywords: Ferroelectric Materials, Simulation, Domain Walls, Polarization, Phase Transitions

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

Konstantinos Alexopoulos

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

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

Fernando Soto

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

Zi-Kui Liu

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

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

Vincent Crespi

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