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Department of Chemistry and Chemical Biology

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Faculty Detail

Hoffmann, Roald

Frank H. T. Rhodes Professor  of Humane Letters Emeritus


room: Baker Laboratory, Room 226


Department Appointments

  • Chemistry and Chemical Biology (CHEM)

Graduate Fields

  • Chemistry and Chemical Biology
  • Materials Science and Engineering

Other Affiliations

  • Cornell Center for Materials Research (CCMR)


Roald Hoffmann and his coworkers look at electronic structure of any molecule or extended system -- organic, organometallic, inorganic, and extended structures in one, two, and three dimensions. We solve bonding puzzles, build frameworks for understanding, and predict molecules and solids not yet made.


Our group looks at the electronic structure of molecules of any complexity, whether organic or inorganic, discrete molecular structures, or extended arrays in one, two, or three dimensions. We are interested in why they have the structures they do, how they might react, and whether they are stable or good conductors. In a collaboration with Neil Ashcroft in the Physics Department, we are especially interested in the behavior of matter, molecular and extended solids, under high pressure. In a collaboration with Stephen Lee, we looks at bonding in complex intermetallics.

Selected Publications

Connecting the Chemical and Physical Viewpoints of What Determines Structure: From 1-D Chains to γ-Brasses. R. F. Berger, P.L. Walters, S. Lee, and R. Hoffmann, Chem. Rev. 2011, in press

Playing the Quantum Chemical Slot Machine: An Exploration of ABX2 Compounds, X.-D. Wen, T. J. Cahill, N. M. Gerovac, M. J. Bucknum and R. Hoffmann, Inorg. Chem., 49, 249-260 (2010).

Exploring Group 14 Structures: 1D to 2D to 3D, X.-D. Wen, T. J. Cahill, and R. Hoffmann, Chem. Eur. J. 16, 6555-6566 (2010).

A Bonding Quandary—A Demonstration of the Fact That Scientists Are Not Born With Logic, S. Alvarez, R. Hoffmann and C. Mealli, Chem. Eur. J., 15(34), 8358-8373 (2009).

A Molecular Perspective on Lithium-Ammonia Solutions, E. Zurek, P. P. Edwards, and R. Hoffmann, Angewandte Chem., 48, 8198-8232 (2009).

A Little Bit of Lithium Does a Lot for Hydrogen, Eva Zurek, Roald Hoffmann, N. W. Ashcroft, Artem R. Oganov and Andriy O. Lyakhov, Proc. Natl. Acad. Sci. USA, 106, 17640-17643 (2009).

The Chemical Imagination at Work in Very Tight Places, W. Grochala, R. Hoffmann, J. Feng and N.W. Ashcroft, Angewandte Chemie, 46(20), 3620-3642 (2007).

Snakes and Ladders: The Sigmatropic Shiftamer Concept, D. J. Tantillo and R. Hoffmann, Accounts of Chem. Research, 39(7), 477-486 (2006).