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 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. B. Levin, Y. Jiang, E. Padgett, S. Waldon, C. Quammen, C. Harris, U. Ayachit, M. Hanwell, P. Ercius, D. Muller, and R. Hovden, "Tutorial on the Visualization of Volumetric Data Using tomviz," Microscopy Today, vol. 26, no. 1, pp. 12-17, Jan. 2018. [URL]
  2. Y. Jiang, E. Padgett, M. Hanwell, C. Quammen, C. Harris, S. Waldon, D. Muller, and R. Hovden, "tomviz: Providing Advanced Electron Tomography by Streamlining Alignment, Reconstruction, and 3D Visualization," Microscopy and Microanalysis, vol. 23, no. S1, pp. 222-223, Jul. 2017. [URL]
  3. M. Hanwell, W. de Jong, and C. Harris, "Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application," Journal of Cheminformatics, vol. 9, no. 1, Dec. 2017. [URL]
  4. N. Malitsky, A. Chaudhary, S. Jourdain, M. Cowan, P. O’Leary, M. Hanwell, and K. Van Dam, "Building near-real-time processing pipelines with the spark-MPI platform," in Proceedgins of the New York Scientific Data Summit, 2017. [URL]
  5. Y. Jiang, M. Hanwell, E. Padgett, S. Waldon, D. 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, Jul. 2016. [URL]
  6. M. Hanwell, K. Martin, A. Chaudhary, and L. Avila, "The Visualization Toolkit (VTK): Rewriting the rendering code for modern graphics cards," SoftwareX, vol. 1-2, pp. 9-12, Sep. 2015. [URL]
  7. R. Hovden, M. Hanwell, U. Ayachit, Y. Jiang, R. Maynard, and D. 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, Aug. 2015. [URL]
  8. K. Martin and B. Hoffman, Mastering CMake: a cross-platform build system. Kitware Inc, 2015.
  9. D. Katz, S. Choi, H. Lapp, K. Maheshwari, F. Loffler, 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, vol. 2, no. 1, pp. e6, Jul. 2014. [URL]
  10. L. Ibanez, W. Schroeder, and M. Hanwell, "Practicing Open Science," in Implementing Reproducible Research. Chapman and Hall/CRC, 2014.
  11. M. Hanwell, A. Chaudhary, J. Baumes, and B. Geveci, "VTK's second Google Summer of Code," Kitware Source, no. 31, 2014.
  12. M. Hanwell, P. O'Leary, and B. O'Bara, "Sustainable Software Ecosystems: Software Engineers, Domain Scientists, and Engineers Collaborating for Science," in Working Towards Sustainable Software for Science: Practice and Experiences, 2014. [URL]
  13. W. de 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. 1, Dec. 2013. [URL]
  14. M. Hanwell, C. Harris, and A. Vacanti, "High-performance computing made easy with MoleQueue," Kitware Source, no. 24, 2013.
  15. C. Marion, J. Pouderoux, J. Jomier, S. Jourdain, M. Hanwell, and U. Ayachit, "A hybrid visualization system for molecular models," in Proceedings of the International Conference on 3D Web Technology, 2013. [URL]
  16. M. Hanwell, A. Perera, W. Turner, P. O'Leary, K. Osterdahl, B. Hoffman, and W. Schroeder, "Sustainable Software Ecosystems for Open Science," in Workshop on Sustainable Software: Practices and Experiences, 2013. [URL]
  17. M. Hanwell, D. Curtis, A. Vacanti, T. Vandermeersch, E. Zurek, and G. Hutchison, "Avogadro: an advanced semantic chemical editor, visualization, and analysis platform," Journal of Cheminformatics, vol. 4, no. 1, pp. 17, 2012. [URL]
  18. 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, A. Vacanti, 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. 1, pp. 37, 2011. [URL]
  19. S. Adams, P. de 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. 1, pp. 38, 2011. [URL]
  20. N. Cowlam, A. Wildes, M. Hanwell, N. Dearing, and A. Jenner, "Non-collinear ferrimagnetism in a Fe 64 Er 19 B 17 metallic glass," Journal of Physics: Condensed Matter, vol. 22, no. 29, pp. 296003, Jul. 2010. [URL]
  21. M. Hanwell, T. Madison, and G. Hutchison, "Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and Electrostatics," The Journal of Physical Chemistry C, vol. 114, no. 48, pp. 20417-20423, Dec. 2010. [URL]
  22. P. Iqbal, S. Sun, M. Hanwell, D. Attwood, G. Leggett, J. Preece, T. Richardson, and D. Tunnicliffe, "Photochemical fabrication of three-dimensional micro- and nano-structured surfaces from a C60 monoadduct," Journal of Materials Chemistry, vol. 18, no. 17, pp. 2016, 2008. [URL]
  23. N. Hardy, M. Hanwell, and T. Richardson, "Temperature effects on the electrical conductivity of thiol encapsulated gold nanoparticle thin films," Journal of Materials Science: Materials in Electronics, vol. 18, no. 9, pp. 943-949, Jun. 2007. [URL]
  24. S. Sun, P. Mendes, K. Critchley, S. Diegoli, M. Hanwell, S. Evans, G. Leggett, J. Preece, and T. Richardson, "Fabrication of Gold Micro- and Nanostructures by Photolithographic Exposure of Thiol-Stabilized Gold Nanoparticles," Nano Letters, vol. 6, no. 3, pp. 345-350, Mar. 2006. [URL]
  25. M. Hanwell, S. Heriot, T. Richardson, N. Cowlam, and I. Ross, "Gas and vapour sensing characteristics of Langmuir-Schaeffer thiol encapsulated gold nanoparticle thin films," Colloids and Surfaces A: Physicochemical and Engineering Aspects, vol. 284-285, pp. 379-383, Aug. 2006. [URL]
  26. N. Cowlam, M. Hanwell, A. Wildes, and A. Jenner, "Evidence of collinear ferrimagnetism in (Fe, Tb)B metallic glasses from polarized beam neutron scattering," Journal of Physics: Condensed Matter, vol. 17, no. 23, pp. 3585-3596, Jun. 2005. [URL]

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