Theoretical & Computational Chemistry at the University of Pittsburgh

The University of Pittsburgh has one of the largest groups of researchers engaged in Theoretical & Computational Chemistry research of any U. S. academic institution.

Groups

Lillian Chong

Lillian Chong

Areas of Research: Biomolecular simulation; rare-event sampling

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Rob Coalson

Rob Coalson

Areas of Research: Ion transport in biological ion channels

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Geoff Hutchison

Geoff Hutchison

Areas of Research: Electronic materials; cheminformatics

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Ken Jordan

Ken Jordan

Areas of Research: Accommodation of protons and electrons in water; quantum Monte Carlo simulations

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Daniel Lambrecht

Daniel Lambrecht

Areas of Research: Reduced-scaling electronic structure approaches; functional materials

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Peng Liu

Peng Liu

Areas of Research: Organic reaction mechanisms; transition metal catalysis

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Other Groups Engaged in Computational Chemistry on Campus

The Chemical and Petroleum Engineering Department has five groups (Anna Balazs, John Keith, Yanni Mpourmpakis, Karl Johnson, and Chris Wilmer) engaged in computational chemistry research and the Department of Computational and Systems Biology in the Medical School also has groups (Ivet Bahar, Daniel Zuckerman) part of whose research has a significant computational chemistry component.

There are also several Theoretical & Computational Chemistry groups at Pittsburgh’s two other major universities – Carnegie Mellon University and Duquesne University – as well as at the DOE National Energy Technology Laboratory (NETL) just outside the city.

Graduate Programs in Theoretical and Computational Chemistry

Students interested in theoretical and/or computational chemistry can either directly apply to a faculty member’s home department - e.g., the Graduate Program in Chemistry, or to the Computational Modeling & Simulation PhD program. The CMSP has been created to offer students the opportunity to perform research in any of the computational groups across campus, while obtaining an interdisciplinary education in scientific computing and algorithms.