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Geoffrey Hutchison

University of Pittsburgh
Ph.D., Chemistry, Northwestern University, 2004

Geoffrey “Geoff” Hutchison received his B.A. from Williams College and his Ph.D. from Northwestern University, both degrees in Chemistry. After a postdoc at Cornell University he joined the University of Pittsburgh in 2008. He has won several awards through his career, including the Blue Obelisk Award in Cheminformatics in 2006. This award is given for achievements in promoting Open Data, Open Source, and Open Standard and reflects 5 years of Open Babel, Geoff’s software, providing key elements for open source chemistry software development and a full-featured toolbox for "speaking" the wide range of chemical representations on computers.


Our group develops new materials, as well as microscale and nanoscale functional devices literally from the bottom up. We focus on building electronic materials from molecular subunits, both organic and inorganic, using a variety of techniques to rationally design the desired properties. This encompasses chemical synthesis, characterization (both physical and chemical), combined with theoretical modeling and simulation.
Our group combines experimental and computational investigations to gain deep understanding of organic electronic materials.  The bottom line is to efficiently design novel molecular materials with improved properties.  Below are three areas we are currently studying in our lab.
1. Designer defects
2. Single-molecule piezoelectric springs
3. Organic solar cells


Title Position Email
Omri Abarbanel Graduate Student
Kyler Daas Undergraduate Student
Brianna Greenstein Graduate Student
Montez Newsome Undergraduate Student
Most Cited Publications

"Open Babel: An open chemical toolbox," Noel M O'Boyle, Michael Banck, Craig A James, Chris Morley, Tim Vandermeersch and Geoffrey R Hutchison, Journal of Cheminformatics 3, 33 (2011)
"Avogadro: an advanced semantic chemical editor, visualization, and analysis platform," Marcus D Hanwell, Donald E Curtis, David C Lonie, Tim Vandermeersch, Eva Zurek and Geoffrey R Hutchison, Journal of Cheminformatics 4, 17 (2012)
"Building Blocks for N-Type Molecular and Polymeric Electronics. Perfluoroalkyl- versus Alkyl-Functionalized Oligothiophenes (nTs; n = 2−6). Systematic Synthesis, Spectroscopy, Electrochemistry, and Solid-State Organization," Antonio Facchetti, Myung-Han Yoon, Charlotte L. Stern, Geoffrey R. Hutchison, Mark A. Ratner, and Tobin J. Marks, J. Am. Chem. Soc., 126, 13480 (2004)
"Hopping Transport in Conductive Heterocyclic Oligomers:  Reorganization Energies and Substituent Effects," Geoffrey R. Hutchison, Mark A. Ratner, and Tobin J. Marks, J. Am. Chem. Soc. 127, 2339 (2005)
"The Blue Obelisk - interoperability in chemical informatics," R Guha, MT Howard, GR Hutchison, P Murray-Rust, H Rzepa, C Steinbeck, J Wegner, and EL Willighagen.  Journal of chemical information and modeling 46.3 (2006)

Recent Publications

"Fast, efficient fragment-based coordinate generation for Open Babel," Yoshikawa, Naruki, and Geoffrey R. Hutchison. Journal of cheminformatics 11, no. 1 (2019): 49.
"Bayesian Optimization for Conformer Generation." Chan, Lucian, Geoffrey Hutchison, and Garrett Morris. (2018).
"Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields," Mohammad Mehdi Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey R. Hutchison, and David van der Spoel, ChemRxiv (2018).
"A sobering assessment of small-molecule force field methods for low energy conformer predictions," IIana Y. Kanal, John A. Keith, Geoffrey R. Hutchison,International Journal of Quantum Chemistry (2017)
"Interplay Among Sequence, Folding Propensity, and BioPiezoelectric Response in Short Peptides and Peptoids," Christopher W Marvin, Haley M. Grimm, Nathaniel C. Miller, W. Seth Horne, and Geoffrey R Hutchison, J. Phys. Chem. B (2017)