Quantum, Atomistic & Molecular Modeling

Dr. Eva Zurek and her students.

Dr. Eva Zurek, Associate Professor in Chemistry, with her students

The CMI Researchers in quantum, atomistic and molecular modeling area are breaking new ground in development and application of methods for predicting the structure, properties and behavior of new and existing materials.

In doing so, they are steadily improving the potential of creating materials by design. Starting from the basic laws of quantum mechanics, they predict the electronic structure and interactions of atoms and molecules. These interactions are then incorporated into molecular simulations that model the behavior of hundreds to billions of atoms and extract information that can be used in practical nanoscale to macroscale models of materials and devices.

In many cases, they are predicting the existence and properties of molecules and materials that have never previously been synthesized.

Faculty investigators

Jochen Autschbach, PhD



Phone: 716.645.4122

Email: jochena@nsm.buffalo.edu

Cemal Basaran

Professor and Director of Electronic Packaging Laboratory

Civil, Structural & Environmental Engineering

Phone: 716.645.4375

Email: cjb@buffalo.edu

Michel Dupuis, PhD

Research Professor

Chemical and Biological Engineering

Phone: 716.645.9062

Email: mdupuis2@buffalo.edu

Jeffrey R Errington, PhD


Chemical & Biological Engineering

Phone: 716.645.1184

Email: jerring@buffalo.edu

Johannes Hachmann, PhD

Assistant Professor

Chemical & Biological Engineering

Phone: 716.645.1524

Email: hachmann@buffalo.edu

David Kofke, PhD

SUNY Distinguished Professor

Chemical & Biological Engineering

Phone: 716.645.1173

Email: kofke@buffalo.edu

Carl R Lund, PhD

SUNY Distinguished Teaching Professor

Chemical & Biological Engineering

Phone: 716.645.1180

Email: lund@buffalo.edu

Vladimir Mitin, PhD

SUNY Distinguished Professor

Electrical Engineering

Phone: 716.645.1036

Email: vmitin@buffalo.edu

Peihong Zhang, PhD

Associate Professor

Physics - Personnel and Financial

Phone: 716.645.6077

Email: pzhang3@buffalo.edu

Eva Zurek, PhD

Associate Professor


Phone: 716.645.4332

Email: zurek@buffalo.edu

Igor Zutic, PhD



Phone: 716.645.6599

Email: zigor@buffalo.edu