Marcus Hanwell

Marcus Hanwell

Technical Leader

Marcus D. Hanwell is a Technical Leader at Kitware. He leads the Open Chemistry project, which focuses on developing open source tools to for chemistry, bioinformatics, and materials science research. He completed a Ph.D. in Physics at the University of Sheffield, a Google Summer of Code developing Avogadro and Kalzium, and a postdoctoral fellowship combining experimental and computational chemistry at the University of Pittsburgh before moving to Kitware in 2009. He is a member of the Blue Obelisk, blogs, is @mhanwell on Twitter, and is active on Google+ . He has also written several guest posts for opensource.com and the Kitware blog. He is passionate about open science, open source, and making sense of increasingly complex scientific data to understand the world around us.

Dr. Hanwell has played a key role in developing new development workflows as Kitware’s open source projects moved to Git, worked on Gerrit code review integration, CDash@Home cloud-based testing with Gerrit code review, and contributed to next generation build systems in the VTK, ITK, and Open Chemistry projects. He has been awarded multiple Phase I and Phase II SBIR projects with ERDC, DOE, and AFRL to further develop open source tools for computational chemistry, materials science, materials tomography, and multiscale modeling. He has taken part in international collaborations to establish open standards for data exchange in these areas.

Additionally, Dr. Hanwell has been an active member of several open source communities. He is one of the core developers of Avogadro, an open source, 3D, cross-platform molecular visualization and editing application/library. He is one of the founders of the Tomviz project, and continues to develop software tools for both the desktop and web for chemistry and materials science. He was an active member of the Gentoo and KDE communities, and is a member of the KDE e.V. He won a Blue Obelisk award for his work in open chemistry, and continues to develop and promote open approaches in chemistry and related fields. He has also worked throughout his career on approaches that use both experimental and computational approaches to validate theories and models, and continues to seek ways in which software tools can be created to make comparison and validation simpler.

  1. M. D. Hanwell et al., "Open chemistry: restful web apis, json, nwchem and the modern web application," arXiv preprint arXiv:1707.04330, 2017.
  2. Y. Jiang, M. D. Hanwell, E. Padgett, S. Waldon, D. A. Muller, and R. Hovden, "Advanced platform for 3d visualization, reconstruction, and segmentation with electron tomography," Microscopy and Microanalysis, vol. 22, no. S3, pp. 2070--2071, 2016.
  3. M. Hanwell et al., "The visualization toolkit (vtk): rewriting the rendering code for modern graphics cards," SoftwareX, May 2015.
  4. R. Hovden, M. D. Hanwell, U. Ayachit, Y. Jiang, R. Maynard, and D. A. Muller, "Repeatable and transferable processing for electron tomography: an open platform for visualization and reconstruction of 3d materials," Microscopy and Microanalysis, vol. 21, no. S3, pp. 2407--2408, 2015.
  5. D. Katz, S. Choi, H. Lapp, K. Maheshwari, F. Löffler, M. Turk, M. Hanwell, N. Wilkins-Diehr, J. Hetherington, J. Howison, S. Swenson, G. Allen, A. Elster, B. Berriman, and C. Venters, "Summary of the first workshop on sustainable software for science: practice and experiences (wssspe1)," Journal of Open Research Software, Jul. 2014.
  6. L. Ibanez, W. Schroeder, and M. Hanwell, "Book chapter: Practicing Open Science. From: Implementing Reproducible Computational Research," Apr. 2014.
  7. M. Hanwell et al., "Sustainable software ecosystems: software engineers, domain scientists, and engineers collaborating for science," Figshare, Jul. 2014.
  8. C. Marion, J. Pouderoux, J. Jomier, S. Jourdain, M. Hanwell, and U. Ayachit, "A Hybrid Visualization System for Molecular Models," Jun. 2013.
  9. M. Hanwell et al., "Sustainable software ecosystems for open science," arXiv.org, Sep. 2013.
  10. W. d. Jong, A. Walker, and M. Hanwell, "From data to analysis: linking nwchem and avogadro with the syntax and semantics of chemical markup language," Journal of Cheminformatics, vol. 5, no. 25, May 2013.
  11. M. Hanwell et al., "Avogadro: an advanced semantic chemical editor, visualization, and analysis platform," Journal of Cheminformatics, vol. 4, no. 17, Aug. 2012.
  12. 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.
  13. S. Adams, P. Castro, P. Echenique, J. Estrada, M. Hanwell, P. Murray-Rust, P. Sherwood, J. Thomas, and J. Townsend, "The quixote project: collaborative and open quantum chemistry data management in the internet age," Journal of Cheminformatics, vol. 3, no. 38, Oct. 2011.
  14. M. Hanwell et al., "Charge transport in imperfect organic field effect transistors: effects of explicit defects and electrostatics," J. Phys. Chem. C, Oct. 2010.
  15. N. Cowlam, A. Wildes, M. Hanwell, N. Dearing, and A. Jenner, "Non-collinear ferrimagnetism in a fe64er19b17 metallic glass," J. Phys.: Condens. Matter, vol. 22, Jan. 2010.
  16. P. Iqbal, S. Sun, M. Hanwell, D. Attwood, G. Leggett, J. Preece, T. Richardson, and D. Tunnicliffe, "Photochemical fabrication of micro- and nanoscale three-dimensional nanostructured surfaces from a c60 building block," J. Mater. Chem., vol. 18, no. 17, pp. 2016--2021, Jan. 2008.
  17. N. Hardy, M. Hanwell, and T. Richardson, "Temperature effects on the electrical conductivity of thiol encapsulated gold nanoparticle thin films," J. Mat. Sci.: Materials in Electronics, vol. 18, no. 9, pp. 943--949, Jan. 2007.
  18. M. Hanwell et al., "Gas and vapour sensing characteristics of langmuir-schaeffer thiol encapsulated gold nanoparticle thin films," Colloids Surf. A, vol. 284, pp. 379--383, Jan. 2006.
  19. S. Sun, P. Mendes, K. Critchley, M. Hanwell, S. Evans, G. Leggett, J. Preece, and T. Richardson, "Fabrication of gold micro- and nanostructures by photolithographic exposure of thiol-stabilised gold nanoparticles," Nano Letters, vol. 6, no. 3, pp. 345--350, Feb. 2006.
  20. N. Cowlam, M. Hanwell, A. Wildes, and A. Jenner, "Evidence of collinear ferrimagnetism in (fe, tb)b metallic glasses from polarized beam neutron scattering," J. Phys.: Condens. Matter, vol. 17, no. 23, pp. 3585--3596, Jun. 2005.