General Lab Information

Marcus Hanwell

Group Leader & Software Architect, Data Science & Systems Integration, National Synchrotron Light Source II

Marcus Hanwell

Brookhaven National Laboratory

National Synchrotron Light Source II
Bldg. 741, Room 127
P.O. Box 5000
Upton, NY 11973-5000

(631) 344-7906

Marcus serves as a supervisory group lead and the hard x-ray spectropscopy and scattering programs assigned support team lead within the Data Science and Systems Integration program (DSSI). The DSSI program is responsible for research and development in data science, advanced instrumentation and operation of the critical underlying controls and data infrastructure of the NSLS-II. He has a strong background in user interfaces, scientific software development, high-performance computing and data visualization. Marcus wants to improve the state-of-the-art in data science at the NSLS-II with a strong focus on improved user interfaces, integration of compute and best-in-class data visualization capabilities.

His doctoral research focused on materials characterization of nanomaterials using a variety of techniques, with a postdoctoral fellowship in computational chemistry attempting to combine computational and experimental studies. He is passionate about open source and open science, playing key roles developing a number of open source projects including Avogadro (a molecular editor) and Tomviz (tomographic reconstruction, visualization and analysis). Marcus worked in industry for over a decade developing these tools as well as foundational libraries and infrastructure such as the Visualization Toolkit (VTK), CMake, ParaView and more. His work has always had a focus on understanding scientific data using visualization and graphical user interfaces with most of my work developed in C++/Qt, often wrapped in Python. More recently he has moved to focus on web-based technologies to extend the reach of data, but keeping the server component data-centric. Marcus has a passion for using high-performance computing to empower research using open science to enable full peer review.

Education | Appointments | Publications | Awards | Video


  • Ph.D. in Physics, the University of Sheffield, UK, (2007), "The Physical and Structural Properties of Thiol Encapsulated Gold Nanoparticle Langmuir-Schaeffer Films", Supervisors: T. R. Richardson and N. Cowlam
  • B.Sc. (Hons) in Physics, the University of Sheffield, UK (2003)

Professional Appointments

In 2002 Marcus spent three months at a startup in Mountain View, CA as part of the sysadmin group delivering computational resources to a team of 50 engineers designing a microchip that offered a reconfigurable fabric for signal processing (Chameleon Systems, Inc). After that he ran a consulting business throughout his undergraduate and PhD research providing web, email, Linux servers, firewalls, security and general IT consulting services to local SMEs. At the end of his PhD Marcus was selected as a student in the Google Summer of Code where he developed the open source Avogadro program for molecular editing and visualization.

After completing his Ph.D. in Physics in 2007, Marcus took a postdoctoral fellowship at the University of Pittsburgh in Pittsburgh, PA in the chemistry department. He helped set up a research lab with a group headed by Prof. Geoffrey Hutchison combining computational and experimental studies to provide better insight into material properties. There he further developed Avogadro, along with other open source tools such as Open Babel, the group's research code for looking at material defects, experimental control code and administered the XServe cluster.

In 2009 Marcus was offered a position at Kitware as an R&D Engineer, before being promoted to a Technical Leader in 2012. During his tenure at Kitware Marcus led big efforts to modernize software workflows, rewriting aging build systems, developing 2D rendering APIs, charts, and he later led the rewrite of the 3D rendering to use modern OpenGL API calls that led to significant speed improvements. He led multiple SBIRs for the DOE and DOD founding the Open Chemistry Project to support the development of open source tools in chemistry and materials science. He was one of the founders of the Tomviz project and the Principal Investigator of the DOE SBIR that resulted in over $2M of funding over five years along with numerous commercial support projects. He brought in over $7M of funding from the DOE, DOD, NSF along with multiple commercial projects, and formed a team to develop software for chemistry and materials science.

During the pandemic in 2020 Marcus began a role at the NSLS-II, now part of the Data Science and Systems Integration Program.

Selected Publications

  • Hanwell MD, Curtis DE, Lonie DC, Vandermeersch T, Zurek E, Hutchison GR (2012) Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. Journal of Cheminformatics. doi: 10.1186/1758-2946-4-17
  • Hanwell MD, Harris C, Genova A, Haghighatlari M, El Khatib M, Avery P, Hachmann J, Jong WA (2020) Open Chemistry, JupyterLab , REST , and quantum chemistry. International Journal of Quantum Chemistry. doi: 10.1002/qua.26472
  • Schwartz J, Zheng H, Hanwell M, Jiang Y, Hovden R (2020) Dynamic compressed sensing for real-time tomographic reconstruction. Ultramicroscopy 219:113122. doi: 10.1016/j.ultramic.2020.113122
  • Hanwell MD, de Jong WA, Harris CJ (2017) Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application. Journal of Cheminformatics. doi: 10.1186/s13321-017-0241-z
  • Hanwell MD, Martin KM, Chaudhary A, Avila LS (2015) The Visualization Toolkit (VTK): Rewriting the rendering code for modern graphics cards. SoftwareX 1-2:9–12. doi: 10.1016/j.softx.2015.04.001
  • O'Boyle NM, Guha R, Willighagen EL, Adams SE, Alvarsson J, Bradley J-C, Filippov IV, Hanson RM, Hanwell MD, Hutchison GR, James CA, Jeliazkova N, Lang AS, Langner KM, Lonie DC, Lowe DM, Pansanel J, Pavlov D, Spjuth O, Steinbeck C, Tenderholt AL, Theisen KJ, Murray-Rust P (2011) Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. Journal of Cheminformatics. doi: 10.1186/1758-2946-3-37
  • Adams S, de Castro P, Echenique P, Estrada J, Hanwell MD, Murray-Rust P, Sherwood P, Thomas J, Townsend J (2011) The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age. Journal of Cheminformatics. doi: 10.1186/1758-2946-3-38
  • Hanwell MD, Madison TA, Hutchison GR (2010) Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and Electrostatics. The Journal of Physical Chemistry C 114:20417–20423. doi: 10.1021/jp104416a
  • Cowlam N, Wildes AR, Hanwell MD, Dearing N, Jenner AGI (2010) Non-collinear ferrimagnetism in a Fe64Er19B17metallic glass. Journal of Physics: Condensed Matter 22:296003. doi: 10.1088/0953-8984/22/29/296003
  • Iqbal P, Sun S, Hanwell MD, Attwood D, Leggett GJ, Preece JA, Richardson TH, Tunnicliffe D (2008) Photochemical fabrication of three-dimensional micro- and nano-structured surfaces from a C60 monoadduct. Journal of Materials Chemistry 18:2016. doi: 10.1039/b718888a
  • Hardy NJ, Hanwell MD, Richardson TH (2007) Temperature effects on the electrical conductivity of thiol encapsulated gold nanoparticle thin films. Journal of Materials Science: Materials in Electronics 18:943–949. doi: 10.1007/s10854-007-9148-1
  • Sun S, Mendes P, Critchley K, Diegoli S, Hanwell M, Evans SD, Leggett GJ, Preece JA, Richardson TH (2006) Fabrication of Gold Micro- and Nanostructures by Photolithographic Exposure of Thiol-Stabilized Gold Nanoparticles. Nano Letters 6:345–350. doi: 10.1021/nl052130h

Awards & Recognition

  • The Ann Woodham Memorial Prize (The University of Sheffield)
  • Qt Ambassador for work in open-source Qt-based software
  • Blue Obelisk award for work in open chemistry

Featured Video

  • Saving science - open up or perish: Marcus Hanwell at TEDxAlbany 2013

    December 13, 2013

    Marcus D. Hanwell is a Technical Leader in the Scientific Computing group at Kitware, Inc. He leads the Open Chemistry project, developing open-source tools to for chemistry, bioinformatics, and materials science research. During TEDx Albany 2013, Marcus gave a passionate talk entitled, "Saving Science - Open Up or Perish." In the spirit of ideas worth spreading, TEDx is a program of local, self-organized events that bring people together to share a TED-like experience. At a TEDx event, TEDTalks video and live speakers combine to spark deep discussion and connection in a small group. These local, self-organized events are branded TEDx, where x = independently organized TED event. The TED Conference provides general guidance for the TEDx program, but individual TEDx events are self-organized.* (*Subject to certain rules and regulations)

During TEDx Albany 2013, Marcus gave a passionate talk entitled, "Saving Science - Open Up or Perish."

Marcus Hanwell

Brookhaven National Laboratory

National Synchrotron Light Source II
Bldg. 741, Room 127
P.O. Box 5000
Upton, NY 11973-5000

(631) 344-7906

Marcus's Links