Research

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Computational Materials Discovery

We seek to accelerate the discovery of new materials by creating computational models based upon the theories of molecular dynamics or quantum mechanics that enable the prediction and modification of fundamental materials properties.

Our computational materials science researchers are global leaders in the field

Our computational materials science researchers at Duke are global leaders in this effort, and work in close collaboration with experimental colleagues.

Computational materials discovery at Duke focuses on electronic materials, solid state engineering, solid state physics, nanoscience and technology, optical properties of nanomaterials, advanced optics and thermodynamics of materials.

Recent research efforts include:

  • New method and algorithm development
  • Quantum mechanics-based predictions
  • Tunable electronic properties of materials

Faculty

Wilkins Aquino

Wilkins Aquino

Anderson-Rupp Professor Of Civil and Environmental Engineering

Gaurav Arya

Gaurav Arya

Associate Professor of Mechanical Engineering and Materials Science

Harold Baranger

Harold U. Baranger

Professor of Physics

David Beratan

David N. Beratan

R.J. Reynolds Professor of Chemistry

Volker Blum

Volker Blum

Associate Professor in the Department of Mechanical Engineering and Materials Science

L. Catherine Brinson

L. Catherine Brinson

Professor in the Department of Mechanical Engineering and Materials Science

Patrick Charbonneau

Patrick Charbonneau

Associate Professor of Chemistry

Stefano Curtarolo

Stefano Curtarolo

Professor in the Department of Mechanical Engineering and Materials Science

Johann Guilleminot

Johann Guilleminot

Assistant Professor of Civil and Environmental Engineering

Jianfeng Lu

Jianfeng Lu

Associate Professor of Mathematics

Michael Rubinstein

Michael Rubinstein

Professor of Mechanical Engineering and Materials Science

Stephen Teitsworth

Stephen W. Teitsworth

Associate Professor of Physics