Research

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Computational Materials Science

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.


Centers and Laboratories


Faculty

Wilkins Aquino

Wilkins Aquino

Anderson-Rupp Professor of Mechanical Engineering and Materials Science

Gaurav Arya

Gaurav Arya

Associate Professor of Mechanical Engineering and Materials Science

Harold Baranger

Harold U. Baranger

Professor of Physics

Thomas Barthel

Thomas Barthel

Charles H. Townes Assistant Professor of Physics

David Beratan

David N. Beratan

R.J. Reynolds Distinguished Professor of Chemistry

Volker Blum

Volker Blum

Associate Professor in the Department of Mechanical Engineering and Materials Science

L. Catherine Brinson

L. Catherine Brinson

Sharon C. and Harold L. Yoh, III Distinguished Professor

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 in the Department of Civil and Environmental Engineering

Jianfeng Lu

Jianfeng Lu

Professor of Mathematics

Michael Rubinstein

Michael Rubinstein

Aleksandar S. Vesic Distinguished Professor

Stephen Teitsworth

Stephen W. Teitsworth

Associate Professor of Physics