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Brian Toby

Senior Physicist/Section Head
Computational X-ray Science
X-ray Science Division

Argonne National Laboratory
9700 S. Cass Ave
Building 401-B4192

(630) 252-5488 • email


Brian Toby is a synchrotron and neutron powder diffraction crystallographer,  with over 140 refereed papers and >8000 citations. He oversaw construction of the 11-BM diffractometer and designed and implemented its world-leading automation system.

He served as Chair of the US National Committee for Crystallography, and is active in the International Centre for Diffraction, the American Crystallographic Association. He developed the pdCIF standard for the International Union of Crystallography. He is an editor of the journal Powder Diffraction and is on the editorial board of The Journal of Physical and Chemical Reference Data.

He has developed several novel software concepts: the first fitting program for PDFs of crystalline materials and the first multi-field boolean search (a.k.a. PDF-4) application for powder diffraction databases. His best known programs include GSAS-II, CMPR, CIFTOOLS (pdCIFplot) and EXPGUI.

Selected Publications

Publication listings: ResearchID or ORCHID

B.H. Toby, D. Gürsoy, F. De Carlo, N. Schwarz, H. Sharma, and C.J. Jacobsen, Practices and Standards for Data and Processing at the APS, in Synchrotron Radiation News. 2015. p. 15-20.

B.H. Toby and R.B. Von Dreele (2014), "What’s new in GSAS-II". Powder Diffraction. 29(S2): p. S2-S6.

V. Ayer, S. Miguez, and B.H. Toby (2014), "Why Scientists Should Learn to Program in Python". Powder Diffraction. 29(S2): p. S48-S64.

B.H. Toby and R.B. Von Dreele (2013), "GSAS-II: The Genesis of a Modern Open-Source All-Purpose Crystallography Software Package". Journal of Applied Crystallography. 46: p. 544-9 [48 citations].

B.H. Toby, T.J. Madden, M.R. Suchomel, J.D. Baldwin, and R.B. Von Dreele (2013), "A scanning CCD detector for powder diffraction measurements". Journal of Applied Crystallography. 46(4): p. 1058-63.

B.H. Toby, Y. Huang, D. Dohan, D. Carroll, X. Jiao, L. Ribaud, J.A. Doebbler, M.R. Suchomel, J. Wang, C. Preissner, D. Kline, and T.M. Mooney, "Management of metadata and automation for mail-in measurements with the APS 11-BM high-throughput, high-resolution synchrotron powder diffractometer". Journal of Applied Crystallography. 42(6): p. 990-3 (2009). [6 citations*]

P. Jain, N.S. Dalal, B.H. Toby, H.W. Kroto, and A.K. Cheetham, "Order-Disorder Antiferroelectric Phase Transition in a Hybrid Inorganic-Organic Framework with the Perovskite Architecture". Journal of the American Chemical Society. 130(32): p. 10450-1 (2008) [163 citations*].

B.H. Toby, "R-factors in Rietveld Analysis: How good is good enough?". Powder Diffraction. 21(1): p. 67-70 (2006) [151 citations*].

B.H. Toby, "Powder dictionary (pdCIF)", in International Tables for Crystallography. Volume G: Definition and Exchange of Crystallographic Information, Editors S.R. Hall and B. McMahon. Springer: Dordrecht. p. 258-69 (2005).

P. DeSanto, D.J. Buttrey, R.K. Grasselli, C.G. Lugmair, A.F. Volpe, B.H. Toby, and T. Vogt, "Structural Aspects of the M1 and M2 Phases in MoVNbTeO Propane Ammoxidation Catalysts". Zeitschrift für Kristallographie. 219(3): p. 152- 65 (2004) [132 citations*].

B.H. Toby and S.J.L. Billinge, "Determination of Standard Uncertainties in Fits to Pair Distribution Functions". Acta Crystallographica A. 60: p. 315-7 (2004) [15 citations*].

B.H. Toby, "EXPGUI, a Graphical User Interface for GSAS". Journal of Applied Crystallography. 34: p. 210-3 (2001) [3278 citations*].

M.A. Subramanian, B.H. Toby, A.P. Ramirez, W.J. Marshall, A.W. Sleight, and G.H. Kwei, "Colossal magnetoresistance without Mn3+ /Mn4+    double exchange in the stoichiometric pyrochlore Tl2Mn2O7 ". Science. 273(5271): p. 81-4 (1996) [245 citations*].

B.H. Toby and T. Egami, "Accuracy of Pair Distribution Function-Analysis Applied to Crystalline and Noncrystalline Materials". Acta Crystallographica A. 48: p. 336-46 (1992) [165 citations*].

* Citations counts as of 2/2016

Research Interests

  • Crystallographic studies of functional metal oxides and zeolitic materials
  • Novel and conventional powder diffraction structural analysis techniques and software
  • Non-periodic behavior (local distortions) in crystalline materials
  • Informatics of powder diffraction and solid-state chemistry
  • Molecular sieve structure-property relationships
  • Crystallographic education methodology


Ph.D., Physical Chemistry, California Institute of Technology, 1986

B.A., Chemistry, Rutgers College, 1980.


  • Interim Group Leader for Computation X-ray Science [2015-], Chief Computational Scientist [2015-], Section Head for Scientific Software [2010-2015], Theory and Software Group;Group Leader [2005-2009] for the  Materials Characterization Group; Physicist [2005-2008], Senior Physicist [2008-].Argonne National Laboratory
  • Team Leader [1998-2005], Research Chemist [1995-2005], Crystallography Team. NIST Center for Neutron Research
  • Principal Research Chemist, [1991-1993], Senior Principal Research Chemist [1993-1995], Central Research Services Dept., Air Products and Chemicals, Inc.,
  • Research Associate [1988-1990], Lecturer [1990-1991],  Department of Materials Science. University of Pennsylvania
  • Senior Chemist [1985-1988],  Central Scientific Laboratory, Union Carbide Corp.

Awards and Honors

  • 2015: Barrett Award from Denver X-ray Conference
  • Elected as Chair (2012-2014) and Vice Chair (2009-2011), U.S. National Committee on Crystallography of the National Research Council.
  • 2005: Bronze Medal from the U.S. Department of Commerce for “Contributions to Powder Diffraction Software”
  • 2004: Fellow, International Centre for Diffraction Data
  • 1980: B.A. awarded with honors and highest distinction in chemistry; Phi Beta Kappa.
  • 1980: American Institute of Chemists Undergraduate Award

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