David Lonie

David Lonie

Senior R&D Engineer

David Lonie joined Kitware’s scientific computing team as a Research and Development Engineer in May 2012. He has been active in the open-source chemistry community since 2009, developing for various projects such as the Avogadro editor and the Open Babel toolkit. During his graduate work in Eva Zurek’s computational chemistry group at the State University of New York at Buffalo, he developed a number of open-source tools such as such as the XtalOpt crystal structure prediction application and the XtalComp algorithm for identifying duplicate crystal structure descriptors. His primary focus at Kitware will be developing the MoleQueue application and other tools as part of the company’s new OpenChemistry initiative, which aims to greatly simplify the traditional computational chemistry workflow.

He participated in the 2011 Google Summer of Code, in which he extended Kitware’s Visualization ToolKit to provide native support for visualizing chemical data. His work resulted in new data structures, mappers, and actors which provide an intuitive API for rendering molecular and electronic structures using a variety of techniques.

David received his Associate’s degree in Chemistry from Volunteer State Community College in Gallatin, TN (2007), and then completed his undergraduate studies at Austin Peay State University in 2009, receiving a Bachelor’s degree in Chemistry with Math and Physics minors. His graduate research on structure prediction techniques and energy surface exploration was performed at the State University of New York at Buffalo, with an anticipated Ph.D. conferral in early 2013.

  1. M. Hanwell, D. Lonie, and C. Harris, "High-Performance Computing Made Easy with MoleQueue," Kitware Source, Jan. 2013.
  2. M. Hanwell, D. Curtis, D. Lonie, T. Vandermeersch, E. Zurek, and G. Hutchison, "Avogadro: An advanced semantic chemical editor, visualization, and analysis platform," Journal of Cheminformatics, vol. 4, no. 17, Aug. 2012.
  3. D. C. Lonie and E. Zurek, "Identifying duplicate crystal structures: XtalComp, an open-source solution," Computer Physics Communications, vol. 183, no. 3, pp. 690-697, Mar. 2012.
  4. D. C. Lonie and E. Zurek, "XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction," Computer Physics Communications, vol. 182, no. 10, pp. 2305-2306, Oct. 2011.
  5. N. O'Boyle, R. Guha, E. Willighagen, S. Adams, J. Alvarsson, J. Bradley, I. Filippov, R. Hanson, M. Hanwell, G. Hutchison, C. James, N. Jeliazkova, A. Lang, K. Langner, D. Lonie, D. Lowe, J. Pansanel, D. Pavlov, O. Spjuth, C. Steinbeck, A. Tenderholt, K. Theisen, and P. Murray-Rust, "Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on," Journal of Cheminformatics, vol. 3, no. 37, Oct. 2011.
  6. D. C. Lonie and E. Zurek, "XtalOpt: An open-source evolutionary algorithm for crystal structure prediction," Computer Physics Communications, vol. 182, no. 2, pp. 372-387, Feb. 2011.