References

The following papers in the literature describe the DiffPy products. Please cite us if our software has been used in your research.

• CH Liu, E. Janke, R. Li, P. Juhás, O. Gang, D. V. Talapin, S. J. L. Billinge, sasPDF: pair distribution function analysis of nanoparticle assemblies from small-angle-scattering data.

• P. Juhás, J. N. Louwen, L. van Eijck, E. T. C. Vogt, S. J. L. Billinge, PDFgetN3: atomic pair distribution functions from neutron powder diffraction data using ad hoc corrections, J. Appl. Crystallogr., 51, 1492–1497 (2018)

• C. Shi, xINTERPDF: a graphical user interface for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data, J. Appl. Crystallogr. 51, 1498-1499 (2018)

• P. Juhás, C. L. Farrow, X. Yang, K. R. Knox and S. J. L. Billinge, Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems, Acta Crystallogr. A 71, 562-568 (2015).

• L. Granlund, S. J. L. Billinge and P. M. Duxbury, Algorithm for systematic peak extraction from atomic pair distribution functions, Acta Crystallogr. A 71, 392-409 (2015).

• P. Juhás and T. Davis, C. L. Farrow, S. J. L. Billinge, PDFgetX3: A rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions, J. Appl. Crystallogr. 46, 560-566 (2013)

• C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals, J. Phys.: Condens. Mat. 19, 335219 (2007)

• Th. Proffen and S. J. L. Billinge, PDFFIT a program for full profile structural refinement of the atomic pair distribution function, J. Appl. Crystallogr. 32, 572 (1999)

Publications using DiffPy-CMI

The following papers made use of DiffPy developed software for analysis and/or modeling.

• Kirsten M. Ø. Jensen, Pavol Juhás, Marcus A. Tofanelli, Christine L. Heinecke, Gavin Vaughan, Christopher J. Ackerson, Simon J. L. Billinge, Polymorphism in magic-sized Au₁₄₄(SR)₆₀ clusters, Nat. Commun. 7, 11859 (2016)

• Benjamin A. Frandsen, Michela Brunelli, Katharine Page, Yasutomo J. Uemura, Julie B. Staunton, Simon J. L. Billinge, Verification of Anderson Superexchange in MnO via magnetic pair distribution function analysis and ab initio theory, Phys. Rev. Lett. 116, 197204 (2016).

• Maxwell W. Terban, Eugene Y. Cheung, Paul Krolikowski, Simon J. L. Billinge, Recrystallization, phase composition, and local structure of amorphous lactose from the total scattering pair distribution function, Cryst. Growth Des. 16, 210-220 (2016).

• Dragica Prill, Pavol Juhás, Simon J. L. Billinge and Martin U. Schmidt, Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function, Acta Crystallogr. A 72, 62-72 (2016).

• Maxwell W. Terban, Matthew Johnson, Marco Di Michiel and Simon J. L. Billinge, Detection and characterization of nanoparticles in suspension at low concentrations using the X-ray total scattering pair distribution function technique, Nanoscale 7, 5480 (2015).

• Dragica Prill, Pavol Juhás, Martin U. Schmidt and Simon J. L. Billinge, Modeling pair distribution functions (PDF) of organic compounds: describing both intra- and intermolecular correlation functions in calculated PDFs, J. Appl. Crystallogr. 48, 171-178 (2015).

• Vicky V. T. Doan-Nguyen, Simon A. J. Kimber, Diego Pontoni, Danielle Reifsnyder Hickey, Benjamin T. Diroll, Xiaohao Yang, Marcel Miglierini, Christopher B. Murray and Simon J. L. Billinge, Bulk metallic glass-like scattering signal in small metallic nanoparticles, ACS Nano 8, 6163–6170 (2014).

• Alexander N. Beecher, Xiaohao Yang, Joshua H. Palmer, Alexandra L. LaGrassa, Pavol Juhás, Simon J. L. Billinge and Jonathan S. Owen, Atomic structures and gram scale synthesis of three tetrahedral quantum dots, J. Am. Chem. Soc. 136, 10645-10653 (2014).

• Michael Ghidiu, Michael Naguib, Chenyang Shi, Olha Mashtalir, Limei Pan, Bo Zhang, Jian Yang, Yury Gogotsi, Simon J. L. Billinge and Michel W. Barsoum, Synthesis and charaterization of two-dimensional Nb₄C₃ (MXene), Chem. Commun. 50, 9517-9520 (2014).

• Chenyang Shi, Majid Beidaghi, Michael Naguib, Olha Mashtalir, Yury Gogotsi, and Simon J. L. Billinge, Structure of nanocrystalline Ti₃C₂ MXene using atomic pair distribution function, Phys. Rev. Lett. 112, 125501 (2014).

• Christopher L. Farrow, Chenyang Shi, Pavol Juhás, Xiaogang Peng, and Simon J. L. Billinge, Robust structure and morphology parameters for CdS nanoparticles by combining small angle X-ray scattering and atomic pair distribution function data in a complex modeling framework, J. Appl. Crystallogr. 47, 561-565 (2014).

• Milinda Abeykoon, Hefei Hu, Lijun Wu, Yimei Zhu, and Simon J. L. Billinge, Calibration and data collection protocols for reliable lattice parameter values in electron pair distribution function (ePDF) studies, arXiv, 1401.1850 (2014).

• Mengqiang Zhu, Paul Northrup, Chenyang Shi, Simon J. L. Billinge, Donald L. Sparks and Glenn A. Waychunas, The structure of sulfate adsorption complexes on ferrihydrite, Environ. Sci. Technol. Lett. 1, 97-101 (2014).

• Joshua J. Choi, Xiaohao Yang, Zachariah M. Norman, Simon J. L. Billinge, and Jonathan S. Owen, Structure of methylammonium lead iodide on mesoporous titanium dioxide: active material in high performance metal-organic solar cells, Nano Lett. 14, 127 (2014).

• Simon D. M. Jacques, Marco Di Michiel, Simon A. J. Kimber, Xiaohao Yang, Robert J. Cernik, Andrew M. Beale, and Simon J. L. Billinge, Pair distribution function computed tomography, Nat. Commun. 4, 2536 (2013).

• Timur Davis, Matthew Johnson, and Simon J. L. Billinge, Towards phase quantification at the nanoscale using the total scattering pair distribution function (TSPDF) method: recrystallization of cryomilled sulfamerazine, Cryst. Growth Des. 13, 4239–4244 (2013).

• Xiaohao Yang, Ahmad S. Masadeh, James R. McBride, Emil S. Bozin, Sandra J. Rosenthal, and Simon J. L. Billinge, Confirmation of disordered structure of ultrasmall CdSe nanoparticles from X-ray atomic pair distribution function analysis, Phys. Chem. Chem. Phys. 15, 8480 (2013).

• Christopher L. Farrow, D. Kwabena Bediako, Yogesh Surendranath, Daniel G. Nocera, and Simon J. L. Billinge, Intermediate-range structure of self-assembled cobalt-based oxygen evolving catalysts, J. Am. Chem. Soc. 135, 6403-6406 (2013).

• Christoffer Tyrsted, Kirsten M. Ø. Jensen, Espen D. Bøjesen, Nina Lock, Mogens Christensen, Simon J. L. Billinge and Bo B. Iversen, Understanding the formation and evolution of ceria nanoparticles under hydrothermal conditions, Angew. Chem. Int. Edit. 51, 9030-9033 (2012).

• Kirsten M. Ø. Jensen, Mogens Christensen, Pavol Juhás, Christoffer Tyrsted, Espen D. Bøjesen, Nina Lock, Simon J. L. Billinge, and Bo B. Iversen, Revealing the mechanisms behind SnO2 nanoparticle formation and growth during hydrothermal synthesis: an in situ total scattering study, J. Am. Chem. Soc. 134, 6785 (2012).

• Mengqiang Zhu, Christopher L. Farrow, Jeffrey E. Post, Kenneth J. T. Livi, Simon J. L. Billinge, Matthew Ginder-Vogel and Donald L. Sparks, Structural study of biotic and abiotic poorly-crystalline manganese oxides using atomic pair distribution function analysis, Geochim. Cosmochim. Ac. 81, 39-55 (2012).