Professor

Prof. Billinge has more than 25 years of experience developing and applying techniques to study local structure in materials using x-ray, neutron and electron diffraction including the development of novel data analysis methods including graph theoretic, Artificial Intelligence and Machine Learning approaches. He earned his Ph.D in Materials Science and Engineering from University of Pennsylvania in 1992. After 13 years as a faculty member at Michigan State University, in 2008 he took up his current position as Professor of Materials Science and Applied Physics and Applied Mathematics at Columbia University and Physicist at Brookhaven National Laboratory. Prof. Billinge has published more than 300 papers in scholarly journals. He is a fellow of the American Physical Society and the Neutron Scattering Society of America, a former Fulbright and Sloan fellow and has earned a number of awards including the 2018 Warren Award of the American Crystallographic Association and being honored in 2011 for contributions to the nation as an immigrant by the Carnegie Corporation of New York, the 2010 J. D. Hanawalt Award of the International Center for Diffraction Data, University Distinguished Faculty award at Michigan State, the Thomas H. Osgood Undergraduate Teaching Award. He is Section Editor of Acta Crystallographica Section A: Advances and Foundations. He regularly chairs and participates in reviews of major facilities and federally funded programs.

Honors

Flack Lecturer of the Swiss Society for Crystallography

2023

Distinguished Powder Diffractionist Prize of the European Powder Diffraction Conference

2022

Warren Award of the American Crystallographic Association

2018

University of Wisconsin-Madison, School of Pharmacy, Busse Lecturer

2018

Texas A&M Clearfield Endowed Lecturer

2015

Fellow of the Neutron Scattering Society of America

2014

Neutron Scattering Society of America Service Award for outstanding service

2012

Editor of Acta Crystallographica Section A: Foundations of Crystallography

2012

Fulbright Research Scholar

2011

Carnegie Foundation of New York honored as one of 24 Outstanding Immigrants

2011

Co-editor of Journal Acta Crystallographica Section A: Foundations of Crystallography

2011

J. D. Hanawalt Award of the International Center for Diffraction Data

2010

University Distinguished Faculty Award, Michigan State University

2007

Fellow, American Physical Society

2006

Michigan State University, College of Natural Science, Distinguished Faculty Award

2006

Thomas H. Osgood Undergraduate Teaching Award

1998

Alfred P. Sloan research fellowship

1995

Sigma Xi Outstanding thesis award, U. Pennsylvania

1992

Electro-science Laboratories Award, U. Pennsylvania

1992

Education & Employment

Columbia University

Professor

New York, NY, 2008 - present

Full title: Professor of Materials Science and of Applied Physics and of Applied Mathematics

Brookhaven National Laboratory

Physicist

Upton, NY, 2008 - present

Institut Laue Langevin

Visiting Scientist

Grenoble, France, 2012 - 2012

European Synchrotron Radiation Facility

Visiting Scientist

Grenoble, France, 2011 - 2012

Michigan State University

Professor

East Lansing, MI, 2003 - 2007

Michigan State University

Associate Professor

East Lansing, MI, 1999 - 2003

University of Rome, `La Sapienza'

Visiting Professor

Rome, Italy, 2001 - 2002

Michigan State University

Assistant Professor

East Lansing, MI, 1994 - 1999

Los Alamos National Laboratory

Director's Post-doctoral research fellow

Los Alamos, NM, 1992 - 1994

Advisor: George Kwei

University of Pennsylvania

PhD in Materials Science and Engineering

Philadelphia, PA, 1987 - 1992

Advisors: Takeshi Egami and Peter Davies
Disseration: Local atomic structure and superconducivity of Nd$_{2-x}$Ce$_x$CuO$_{4-y}$: a pair distribution function study

Oxford University

BA in Metallurgy and Materials Science

Oxford, UK, 1982 - 1986

Disseration: Development of a novel ultra-high strength alloy steel for wire and cable

Service

Member of the Neutron Advisory Board (NAB) to the Neutron Sciences Directorate (NScD) or Oak Ridge National Laboratory

12 2024

Section Editor of Journal Acta Crystallographica Section A: Advances and Foundations of Crystallography

12 2024

Member of the review committee of the D4 diffractometer at the Institut Laue Langevin, Grenoble, France

9 2024

Member of the review committee Neutron Initiative of the Oak Ridge National Laboratory’s Laboratory Directed Research and Development (LDRD) Program

9 2024

Member of the Initiative Review Committee (IRC) for the Neutron Data Interpretation Platform Ecosystem initiative at Oak Ridge National Laboratory (ORNL)

7 2024

Member of the Future Leaders–African Independent Research (FLAIR) panel of the African Academy of Sciences panel.

12 2023

External examiner for the PhD thesis of Shuyan Zhang, co-advised by Dr. Alan McGaughey and Dr. B. Reeja Jayan in the Mechanical Engineering Department at Carnegie Mellon University

11 2023

Co-organizer with Prof Sossina Haile (Northwestern) and Tom Mallouk (Penn State) of the fourth 2-week JUAMI Materials for Sustainable Development workshop in Nairobi, Kenya

6 2023

Proposal review panel for the Linear Coherent Light Source

6 2022

PhD thesis committed for Mr Jonathan Karp,

6 2022

PhD thesis reviewer for Ms Anna Vivani, candidate for PhD in the Chemical and Environmental Sciences School at the Università degli Studi dell'Insubria

5 2022

Member of the National Academy of Sciences panel reviewing the operations of the National Center for Neutron Research at NIST

12 2021

Member of the Hanawalt Award committee of the International Center for Diffraction Data (ICDD)

12 2021

Office of Science (SC) Supply Chain Roundtable. Committee to study the problem of supply chain risks for scientific facilities and tools, and to suggest solutions

11 2021

External examiner for PhD thesis defense of Nasim Farahmand from the Department of Chemistry at City College

9 2021

PhD thesis committee, Mel Abler

8 2021

Chair of the Second Target Station Instrument Review Committee of the DOE-funded Spallation Neutron Source at Oak Ridge National Laboratory.

8 2021

Group diversity and inclusion effort CODER (the committee on diversity and equity in research).

6 2021

Organizing committee of the meeting "Autonomous Discovery in Science and Engineering.", held at Lawrence Berkeley Laboratory.

4 2021

Reviewer for the Cyberinfrastructure for Sustained Scientific Innovation solicitation (CSSI) program, NSF.

2 2021

member of the scientific expert team for the Petra IV synchrotron development project, DESY, Hamburg, Germany.

1 2021

Chaired the 2021 Prize Committee of the Warren Award of the American Crystallographic Association

1 2021

Proposal review panel for the Linear Coherent Light Source

12 2020

Co-organizer of the Chemistry, Chemical Engineering, and Materials Science track of the Machine Learning in Science & Engineering conference at Columbia University, New York, Dec 14 - 15, 2020

12 2020

External examiner for Masters Diploma Thesis for Mr. Sani Harouna-Mayer, University of Hamburg, Germany

11 2020

Chair, National Science Foundation (NSF) oversight virtual site visit review team of the Center for High Energy X-ray Science (CHEXS) at the Cornell High Energy X-ray Source (CHESS)

10 2020

Review of the SNS & HFIR Data Analysis Plan

9 2020

Organizer, Microsymposium on Disordered materials: spectroscopic and scattering techniques at the 25th General Assembly and Congress of the International Union of Crystallography, Prague, Czech Republic, August 22-29th 2020

8 2020

External evaluation of Anthony Phillips for promotion to Reader at Queen Mary University London

7 2020

Member of the International review committee of the Mantid neutron data analysis software project

5 2020

External Thesis examiner, Nathan Nakamura, Carnegie Mellon University Department of Chemical Engineering

4 2020

Organized a symposium at the 2020 American Physical Society March Meeting entitled "Emergent local symmetry breaking in transition metal compounds due to orbital degeneracy lifting (ODL)"

3 2020

CCQ: Machine Learning Quantum Matter Data Workshop, Flatiron Institute New York, NY

1 2020

Organizer of a one-day JUAMI symposium on materials for sustainable energy at the 2019 African MRS meeting in Arusha, Tanzania.

12 2019

Member of the Italian Association of Crystallography, Commission for the Mammi Prize

12 2019

Italian Association of Crystallography commission for the Mammi Prize

12 2019

NSF proposal review panel, SSMC CAREER Inorganics

10 2019

Review of the Data Reduction Handling and Analysis at the instruments suite at the High Flux Isotope Reactor (HFIR) and the Spallation Neutron Source (SNS)" at Oak Ridge National Laboratory

7 2019

Mentor for week-long NSF Harnessing the Data Revolution Ideas Lab workshop

5 2019
Labs organized by NSF to put together groups of people who can work together to solve big problems.

National Academy of Science Panel on the Review of the Center for Neutron Research at the National Institute of Standards and Technology

12 2018

National Academy of Sciences Panel on the Review of the Center for Neutron Research at the National Institute of Standards and Technology

12 2018

Co-organizer with Prof Sossina Haile (Northwestern) and Tom Mallouk (Penn State) of the third 2-week JUAMI Materials for Sustainable Development workshop in Kampala, Uganda

6 2018

Member of the External Advisory Board for NSF Science and Technology Center (STROBE) at U. Colorado

1 2018

Review panel for CHRNS at the NCNR at NIST

4 2017

Committee to review NSF funded CHRNS program at NIST neutron reactor

4 2017

Data Acquisition, Management and Analysis (DAMA) review panel, at NSLS-II, BNL

3 2017

Data Acquisition, Management and Analysis (DAMA) group at NSLS-II

3 2017

Member, Artificial intelligence task force of the Materials Research Society

1 2017

Artificial intelligence task force of the Materials Research Society

1 2017

DISCOVER instrument advisory committee, Spallation Neutron Source, Oak Ridge National Laboratory

1 2017

Joint US/Africa Materials Initiative Materials (JUAMI) Research School, Arusha, Tanzania

12 2016

User Working Group, XPDF beamline construction project, Diamond Light Source, UK

12 2016

Powder Diffraction Beamline Review Panel, Spallation Neutron Source, Oak Ridge National Laboratory

8 2016

Lead of the crosscutting panel on In situ characterization at the DOE-BES workshop on Basic Research Needs for Synthesis Science for Energy Relevant Technology, May 2-4, 2016

5 2016

Advisory Committee, MICCoM (http://miccom-center.org/), computational materials science center Argonne National Laboratory

1 2016

Chair, Materials Special Interest Group of the American Crystallographic Association

12 2015

Triannual Review of Photon Sciences Division at Oak Ridge National Laboratory

12 2015

Chair of the NSLS-II Powder Instrument Next Generation (PING) collaboration beamline advisory team

12 2015
For the powder diffraction and PDF beamlines that will be constructed as part of the construction project for NSLS-II at Brookhaven National Laboratory

Symposium ``Powder Pair Distribution Function and Pharmaceuticals” at ACA annual meeting, Philadelphia

7 2015

Member, Steering committee of the African Light Source

1 2015

Steering committee of the African Light Source

1 2015

Developed online peer-instruction platform for use in flipped classrooms

12 2014

Chair, XPD beamline project Beamline Advisory Team (BAT), National Synchrotron Light Source II, Brookhaven National Laboratory

12 2014

Chair, microsymposium on total pattern fitting, Accuracy in Powder Diffraction Conference, NIST

12 2013

Chair of the J.D. Hanawalt Prize selection committee of the ICDD

12 2013

JUAMI symposium at the African-MRS, Addis Ababa, Ethiopia

12 2013

Review Panel for the ANL Director’s Grand Challenge in “Big Data”

12 2013

Advisory board member of the Materials Research Institute, Queen Mary’s College, London

12 2013

NSF Focus group for Science and Engineering Gateways

12 2013

Program committee of the International Conference on Neutron Scattering, Edinburgh

12 2013

Developed online research portal for JUAMI researchers

12 2013

Chair Advanced Analysis of X-Ray and Neutron Scattering Data: Getting from data to science Workshop, Brookhaven National Laboratory

7 2013

Chair of the Joint US/Africa Materials Initiative Materials (JUAMI) Research School, Addis Ababa, Ethiopia

12 2012

Joint US/Africa Materials Initiative Materials Research (JUAMI) School, Addis Ababa, Ethiopia

12 2012

NSLS and NSLS-II user’s executive committee

12 2012

Visiting Committee, Energy Recovery Linac Project, Cornell University

12 2012

DOE-BES review committee of Neutron Scattering Science Division at Oak Ridge National Laboratory

12 2012

Co-Chair of ZING 2012 Nanoscience Conference

2 2012

Co-Organizer of a series of East African Materials Science Schools, JUAMI

1 2012

Chair of the microsymposium SAXS/SANS, total scattering and the nanostructure problem at the XXII congress of the International Union of Crystallography (IUCr), Madrid, Spain

12 2011

Advisory Committee for the Expansion Initiative of the NIST Center for Neutron Research (NCNR), NIST

12 2011

Chair of the symposium Amorphous, Activated and Nanomaterials at the 10th Annual Pharmaceutical Powder X-ray Diffraction Symposium (PPXRD), Lyon, France

5 2011

Co-Chair, 2011 NSLS/CFN Joint Users' Meeting, Brookhaven National Laboratory

5 2011

Journal Acta Crystallographica Section A: Foundations of Crystallography

1 2011

International Advisory Committee, International Conference on Communication, Computational skills and Nanotechnology, Swami Ramanand Teerth Marathwada University, Nanded, Maharashtra State, India

1 2011

Conference Chair of the American Conference on Neutron Scattering, Ottawa

12 2010

PDF beamline development team at the National Synchrotron Light Source (NSLS) beam-port X17A.

12 2010
The development of a PDF beamline development at NSLS.

Executive Committee of the International Commission on Powder Diffraction of the Union of Crystallography

12 2010

Neutron Scattering Society of America

12 2010

Science Advisory Committee to the NSF funded PROMSE project to improve math and science eduction in the K-12 sector

12 2010

Symposium “Nanoscale Materials Diffraction” at the NSLS/CFN users meeting, Brookhaven National Laboratory

5 2010

DOE-BES review committee of Neutron scattering at Oak Ridge National Laboratory

12 2009

DOEANL Heavy Element Separation Site Review, Argonne, IL

11 2009

NSF-DMR review of the Center for High Resolution Neutron Scattering (CHRNS) at NIST

9 2009

Conference Chair of the International Conference on Neutron Scattering, Knoxville, NM

5 2009

Midwest Universities Collaborative Access Team (CAT)

12 2008
Collaboration to build and operate an x-ray beamline at the Advanced Photon Source at Argonne National Laboratory for local structure studies of complex materials (see DOE-BES grant above). I am lead Co-PI with Prof. Alan Goldman on this project. The hutches and upstream beam transport components are in place. The optics and beam-line components are ordered and detailed designs are in place. The objective is to make a beamline that is stable and easy to use for high-resolution PDF studies. Two ID beamlines and three experimental stations are already built and operated by the CAT, that includes researchers from 8 Universities, for surface studies under high vacuum conditions, magnetic scattering and high energy diffraction

ISIS facility access panel

12 2008

Conference Chair of the American Conference on Neutron Scattering, Santa Fe, NM

5 2008

Workshop Beyond crystallography: Structure of nanostructured materials, Tempe, AZ

5 2008

Member, NSF-DMR steering committee on Cyber-Infrastructure for the Materials Sciences

12 2007

Executive Committee of the Advanced Photon Source Users Organization

12 2007

Continuing Education Committee of the American Crystallographic Association

12 2007

NSF steering committee on Cyber-Infrastructure for the materials sciences

12 2007

NSLS beamtime proposal review panel

12 2007

Curriculum development for an AP course in nanotechnology at Everett High school in Lansing, MI

12 2007

Symposium, `Under the Bonnet' Powder Diffraction Software Workshop, European Powder Diffraction Conference, Geneva, Switzerland

9 2006

Conference chair, American Conference on Neutron Scattering, Chicago, IL

6 2006

Workshop participant, Cyber Infrastructure for Materials Science, NSF supported workshop to identify CI needs for the materials science community, Washington DC

5 2006

Executive committee of the Neutron Scattering Society of America

12 2005

NSF-MRI-IMR review panel

12 2004

NSF-CHRNS program review committee

12 2004

Conference, ``Structure of Nanocrystals”, Tempe, AZ

12 2004

Workshop, "Local Atomic Structure Using Neutron Pair Distribution Function (PDF) Analysis" at the American Conference on Neutron Scattering”, College Park, MD

6 2004

NSLS beamline review committee (with Eric Isaacs (chair), and J.D. Jorgensen)

1 2004

Symposium, “B. E. Warren Award Symposium” at the 2003 annual meeting of the American Crystallographic Association, Cincinnati

7 2003

Workshop, ``Real-space Pair Distribution Function Methods" at the meeting ``Neutrons In solid state Chemistry and the Earth Sciences Today and tomorrow (NICEST)”, Oak Ridge, TN

3 2003

High-intensity, high-Q, high-resolution powder diffraction (H3PD) instrument for the LANSCE beamline

12 2002
to build a neutron powder diffractometer at Los Alamos for materials science and the study of complex materials using Rietveld and PDF methods (see NSF instrumentation grant, above). Diffractometer is now called NPDF and was constructed on time and under budget. It has entered the Manuel Lujan, jr., Neutron Scattering Center user program. It is currently the highest resolution and highest data-rate (5-times faster than SEPD at IPNS) powder diffractometer at a spallation source in the US.

Chair, Neutron scattering Special Interest Group, American Crystallographic Association

8 2002

Symposia, ``Impact of Scattering on Nanoscience and Nanotechnology” and ``From Structures to Materials Science”, at the annual meeting of the American Crystallographic Association, San Antonio, TX

5 2002

Conference organizer, From Semiconductors to Proteins: beyond the average structure, Traverse City, MI.

8 2001

Workshop, Real-space Pair Distribution Function Methods, at the annual meeting of the American Crystallographic Association 2001, Los Angeles

7 2001

Workshop on PDF on the nanoscale, ESRF, Grenoble, France

8 1999

Symposium, “Microstructure and Texture of Real Materials", at the XVIIIth International Union of Crystrystallography congress and General Assembly, Glasgow, Scotland

8 1999

Conference organizer, Local Structure from Diffraction, Traverse City, MI, July 1998.

12 1998

Workshop, Local Structure from Diffraction, Traverse City, MI, July 1998.

1 1998

Symposium Electronic Oxides: Properties and Applications, CFMR spring symposium , Michigan State University

12 1997

Collaboration to build a wide angle capability for the high-resolution chopper spectrometer PHAROS at Los Alamos

12 1997
This project was funded and the Pharos uprade has been carried out at LANSCE.

Projects

JUAMI

Collaboration to build research ties between PhD materials science researchers in East Africa, the US, and beyond.

Lead Developer: 2019 - present
Developer: 2019 - present
Developer: 2019 - present
Developer: 2019 - present
Developer: 2019 - present
PI: 2010 - present

coder

CODER, the committee on diversity and equity in research, is a Billinge group initiative. The committee currently has a mission to increase inclusivity in the research group with a longer term goal of increasing the racial, ethnic and gender diversity of the group. Committee members present a discussion segment on these issues to be had by the whole group every two weeks during group meeting, and also lead other social efforts in the group such as group movie nights and a stress-reducing intentional breathing segment during group meeting every week.

gra: 2021 - 2022
gra: 2022 - present
gra: 2021 - 2022
gra: 2022 - present
gra: 2021 - 2022
gra: 2022 - present
Mentor: 2021 - present
postdoc: 2021 - present
ug: 2021 - present
ug: 2021 - 2021
ug: 2021 - 2021
gra: 2021 - present
Mentor: 2021 - present
postdoc: 2021 - present
ug: 2021 - present
ug: 2021 - 2021
ug: 2021 - 2021
gra: 2021 - present
Mentor: 2021 - present
postdoc: 2021 - present
ug: 2021 - present
ug: 2021 - 2021
ug: 2021 - 2021
gra: 2021 - present
Mentor: 2021 - present
postdoc: 2021 - present
ug: 2021 - present
gra: 2021 - present
ug: 2021 - present
ug: 2021 - present

diffpy

software for modeling nanostructures principally from atomic pair distribution function (PDF) data.

developer: 2018 - present
developer: 2017 - present
Mentor and developer: 2005 - present
lead developer: 2005 - present

dmref15

Advancing applied mathematics and computational approaches to the study of the nanostructure of materials

gra: 2017 - 2018
gra: 2017 - 2018
gra: 2017 - 2018
gra: 2018 - 2018
gra: 2018 - 2018
gra: 2015 - 2017
postdoc: 2017 - present
gra: 2017 - 2017
PI: 2015 - present
co-pi: 2015 - present
co-pi: 2015 - present

dmref19

We recently identified that intrinsic orbital degeneracy lifting can result in broken symmetry states existing in d-electron materials at high temperatures. The group of A. Zunger, Co-PI on this project, recently independently found that standard density functional theory quantum mechanical calculations can sometimes predict symmetry broken ground-states in materials where the most stable structure is lower in energy, and in symmetry, than the observed crystal structure. This project is to try and gain insight into this novel phenomenon through a combined mathematics, AI, theory, and experimental campaign.

PI: 2019 - present
co-pi: 2019 - present
co-pi: 2019 - present
co-pi: 2019 - present

dmrefcheme16

Apply AI and machine learning to get better gas separation membranes

gra: 2017 - 2019
gra: 2017 - 2019
gra: 2017 - 2018
Co-PI: 2017 - present
pi: 2017 - present
gra: 2017 - 2017

efrc18

A group project led from Stony Brook University. Columbia is a major partner with myself leading one of the thrusts. The goal is to use in-situ synthesis and data analytics to try and understand the science behind materials synthesis

gra: 2018 - 2020
postdoc: 2019 - present
gra: 2018 - 2019
gra: 2018 - 2019
postdoc: 2019 - present
Co-PI: 2018 - present
pi: 2018 - present

fwp17

Searching for local structural effects in strongly correlated electron materials using x-ray and neutron scattering

postdoc: 2018 - present
co-pi: 2017 - present
PI: 2008 - present

matsci_colab

This project will build a one-semester accelerated course in machine learning (ML) applied to STEM research problems for graduate and senior undergraduate level students in physical science and engineering. Whilst data analytics, artificial intelligence (AI) and machine learning have revolutionized many aspects of life from commerce to politics and human interactivity, its impacts in the physical sciences have been slower. This is now rapidly changing, with disruptive use of AI and ML to attack research problems that seemed unreachable just a few years ago. There is a strong hunger among physical science and engineering students to attain new research skills enabled by ML and to apply them to problems in their domain. The current training for this cohort of students includes extensive training in calculus, differential equations, a bit of linear algebra, rudimentary statistics and nothing in the way of ML. The students often have an aptitude and some training in basic programming. Our goal with this project is to design a course that will build on the solid math skills of this group to accelerate their understanding and ability to adopt ML in their work. The course will build on this existing knowledge by combining a highly compressed introduction to ML taught by the Statistics department, but with a focus on newly developed hands-on projects (that we call Labs) where real (published) problems that apply different ML methods to materials science problems. The Labs will be developed using the Google Colab platform and use the actual datasets from the published examples. The developments will be made following strict standards for coding and documentation and maintained in a central GitHub repository. As such, it will form a platform that will allow further Labs to be developed in the aread of Materials Science but also more broadly. Indeed, this can turn into a widely used community resource that is under continuous development using standard open-source community development practices.

PI: 2022 - present
Co-PI: 2022 - present
Co-PI: 2022 - present

mrsec14

Study of nanoparticle assemblies and superatom systems

co-pi: 2015 - 2019
co-pi: 2014 - 2019
pi: 2014 - 2019
co-pi: 2014 - 2019
co-pi: 2014 - 2019
gra: 2019 - 2019
gra: 2019 - 2019
gra: 2018 - 2018
gra: 2017 - 2018
gra: 2018 - 2018
gra: 2017 - 2018
gra: 2017 - 2017
gra: 2017 - 2017
co-pi: 2015 - present
co-pi: 2014 - present
pi: 2014 - present
co-pi: 2014 - present
co-pi: 2014 - present

pytentiostat

Outreach project to develop an affordable potentiostat based on the arduino platform, and hands-on workshops to train users in East Africa to use it.

mentor: 2019 - present
developer: 2019 - present
developer: 2019 - present
lead developer: 2019 - present

Publications

Andy S. Anker, Emil T. S. Kjær, Mikkel Juelsholt, Troels Lindahl Christiansen, Susanne Linn Skjærvø, Mads Ry Vogel Jørgensen, Innokenty Kantor, Daniel Risskov Sørensen, Simon J. L. Billinge, Raghavendra Selvan, and Kirsten M. Ø. Jensen. "Extracting Structural Motifs from Pair Distribution Function Data of Nanostructures using Interpretable Machine Learning". tbd . Tbd 2022 download doi
Emil T. S. Kjær, Olivia Aalling-Frederiksen, Long Yang, Nancy K. Thomas, Mikkel Juelsholt, Simon J. L. Billinge, and Kirsten M. Ø. Jensen. "In situ studies of the formation of tungsten and niobium oxide nanoparticles: Towards automated analysis of reaction pathways from PDF analysis using the Pearson correlation coefficient". Chemistry Methods . Tbd 2022 download doi
Emil T. S. Kjær, Andy S. Anker, Marcus N. Weng, Simon J. L. Billinge, Raghavendra Selvan, and Kirsten M. Ø. Jensen. "DeepStruc: Towards structure solution from pair distribution function data using deep generative models". Nature Communications . Tbd 2022 download doi
Maxwell W. Terban, and Simon J. L. Billinge. "Structural analysis of molecular materials using the pair distribution function". Chem. Rev. . 122 p. 1208–1272 Nov 2022 download doi
Yevgeny Rakita, James L. Hart, Partha Pratim Das, Daniel L. Foley, Stavros Nicolopoulos, Sina Shahrezaei, Suveen Nigel Mathaudhu, Mitra L. Taheri, and Simon J. L. Billinge. "Studying Heterogeneities in Local Nanostructure with Scanning Nanostructure Electron Microscopy (SNEM)". arxiv . 2110.03589 Oct 2022 download doi
Benjamin A. Frandsen, Parker K. Hamilton, Jacob A. Christensen, Eric Stubbena, and Simon J. L. Billinge. "DIFFPY.MPDF: Open-source software for magnetic pair distribution function analysis". J. Appl. Crystallography . Sep 2022 download doi
Sani Y. Harouna-Mayer, Songsheng Tao, ZiZhou Gong, Ann-Christin Dippel, Martin von Zimmermann, Dorota Koziej, and Simon J. L. Billinge. "Real space texture and pole figure analysis using the three-dimensional pair distribution function on a platinum thin film". IUCrJ . 9 p. 594-603 Sep 2022 download doi
Sandra H. Skjaervoe, Martin A. Karlsen, Riccardo Comin, and Simon J. L. Billinge. "Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis". IUCrJ . 9 p. 705-712 09 2022 download doi
Ling Lan, Chia-Hao Liu, Qiang Du, and Simon J. L. Billinge. "Robustness test of the spacegroupMining model for determining space groups from atomic pair distribution function data". Journal of Applied Crystallography . 55 p. 626-630 Jun 2022 download doi
H. Rijckaert, M. Malmivirta, N. Gauquelin, S. Banerjee, S. J. L. Billinge, H. Huhtinen, S. Bals, P. Paturi, K. De Buysser, and I. Van Driessche. "Superconducting {HfO$_2$}-added {YBa$_2$Cu$_3$O$_7$} Nanocomposite Films: The Effect of Nanocrystal Morphology on Pinning Mechanism". Superconductor Science and Technology. . Jun 2022 download doi
Hongyao Xie, Emil S. Bozin, Zhi Li, Milinda Abeykoon, Soham Banerjee, James P. Male, G. Jeffrey Snyder, Christopher Wolverton, Simon J. L. Billinge, and Mercouri G. Kanatzidis. "Hidden Local Symmetry Breaking in Silver Diamondoid Compounds is Root Cause of Ultralow Thermal Conductivity". Advanced Materials . Jun 2022 download doi
Xin-Gang Zhao, Oleksandr I. Malyi, Simon J.L. Billinge, and Alex Zunger. "Intrinsic local symmetry breaking in the nominally cubic paraelectric phase of {BaTiO$_3$}". Phys. Rev. B . 105 p. 224108 Jun 2022 download doi
Zachary Thatcher, Chia-Hao Liu, Long Yang, Brennan C. McBride, Gia Thinh Tran, Allison Wustrow, Martin A. Karlsen, James R. Neilson, Dorthe B. Ravnsbæk, and Simon J. L. Billinge. "{nmfMapping}: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets". Acta Crystallographica Section A . 73 p. 242-248 May 2022 download doi
Allison Wustrow, Matthew J. McDermott, Daniel O'Nolan, Chia-Hao Liu, Gia Thinh Tran, Brennan C. McBride, Simon Vornholt, Chao Feng, Shyam S. Dwaraknath, Karena W. Chapman, Simon J. L. Billinge, Wenhao Sun, Kristin A. Persson, and James R. Neilson. "Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides". Chemistry of Materials . 34 p. 4694–4702 May 2022 download doi
Kamal Choudhary, Brian DeCost, Chi Chen, Anubhav Jain, Francesca Tavazza, Ryan Cohn, Cheol WooPark, Alok Choudhary, Ankit Agrawal, Simon J. L. Billinge, Elizabeth Holm, Shyue Ping Ong, and Chris Wolverton. "Recent Advances and Applications of Deep Learning Methods in Materials Science". npj Comput Mater . 8 p. 59 Apr 2022 download doi
Hongyao Xie, Emil S. Bozin, Zhi Li, Milinda Abeykoon, Soham Banerjee, James P. Male, G. Jeffrey Snyder, Christopher Wolverton, Simon J. L. Billinge, and Mercouri G. Kanatzidis. "Hidden Local Symmetry Breaking in Silver Diamondoid Compounds is Root Cause of Ultralow Thermal Conductivity". Advanced Materials . Apr 2022 download doi
Adam H. Slavney, Hong Ki Kim, Songsheng Tao, Mengtan Liu, Simon J. L. Billinge, and Jarad A. Mason. "Liquid and Glass Phases of Alkylguanidinium Sulfonate Hydrogen-Bonded Organic Framework". J. American Chemical Society . 144 p. 11064–11068 Feb 2022 download doi
Maxwell W. Terban, Leillah Madhau, Aurora J. Cruz-Cabeza, Peter O. Okeyo, Martin Etter, Armin Schulz, Jukka Rantanen, Robert E. Dinnebier, Simon J. L. Billinge, Mariarosa Moneghini, and Dritan Hasa. "Controlling desolvation through polymer-assisted grinding". crystEngComm . 24 p. 2305-2313 Feb 2022 download doi
Ellie Bennett, Matthew W. Greenberg, Abraham J. Jordan, Leslie S. Hamachi, Soham Banerjee, Simon J. L. Billinge, and Jonathan S. Owen. "Size dependent optical properties and structure of ZnS nanocrystals prepared from a library of thioureas". Chem. Mater. . 34 p. 706–717 Jan 2022 download doi
Ran Gu, Qiang Du, and Simon J. L. Billinge. "A fast two-stage algorithm for non-negative matrix factorization in smoothly varying data". IEEE Transactions on Knowledge and Data Engineering . Jan 2022 download doi
Kirsten M. Ø. Jensen, Esther Rani Aluri, Enrique Sanchez Perez, Gavin B. M. Vaughan, Marco Di Michiel, Eleanor J. Schofield, Simon J. L. Billinge, and Serena A. Cussen. "Location and characterization of heterogeneous phases within {Mary Rose} wood". Matter . 4 p. 1--12 Dec 2021 download doi
Christopher ``CJ" Wright, Songsheng Tao, and Simon J. L. Billinge. "SHED: Streaming Heterogeneous Event Data Tracking with Provenance". J. Open Source Software . Tbd 2021 download doi
Allison Wustrow, Guanglong Huang, Matthew J. McDermott, Daniel O'Nolan, Chia-Hao Liu, Gia Thinh Tran, Brennan C. McBride, Shyam S. Dwaraknath, Karena W. Chapman, Simon J. L. Billinge, Kristin A. Persson, Katsuyo Thornton, and James R. Neilson. "Lowering Ternary Oxide Synthesis Temperatures by Solid State Cometathesis Reactions". J. Amer. Chem. Soc. . 33 p. 3692–3701 Tbd 2021 download doi
Xin-Gang Zhao, Oleksandr I. Malyi, Simon J. L. Billinge, and Alex Zunger. "Intrinsic local symmetry breaking in the nominally cubic paraelectric phase of {BaTiO$_3$}". Phys. Rev. Lett. . Tbd 2021 download doi
James A. Kaduk, Simon J. L. Billinge, R. E. Dinnebier, Nathan Henderson, Ian Madsen, Radovan \v{C}ern\'y, Matteo Leoni, Luca Lutterotti, and Seema Thakral. "Powder Diffraction". Nature Reviews Methods Primer . 1 p. 77 Nov 2021 download doi
Simon J. L. Billinge, Sandra H. Skjaervoe, Maxwell W. Terban, Songsheng Tao, Long Yang, Yevgeny Rakita, and Benjamin A. Frandsen. "Local structure determination using total scattering data". Comprehensive Inorganic Chemistry III. Oct 2021 download doi
Eric A. Stach, Brian DeCost, A. Gilad Kusne, Jason Hattrick-Simpers, Keith A. Brown, Kristofer G. Reyes, Joshua Schrier, Simon J. L. Billinge, Tonio Buonassisi, Ian Foster, Carla P. Gomes, John M. Gregoire, Apurva Mehta, Joseph Montoya, Elsa Olivetti, Chiwoo Park, Eli Rotenberg, Semion K. Saikin, Sylvia Smullin, Valentin Stanev, and Benji Maruyama. "Autonomous experimentation systems for materials development: A community perspective". Matter . 4 p. 2702-2726 July 2021 download doi
R. J. Koch, R. Sinclair, M. T. McDonnell, R. Yu, M. Abeykoon, M. G. Tucker, A. M. Tsvelik, S. J. L. Billinge, H. D. Zhou, W.-G. Yin, and E. S. Bozin. "Dual Orbital Degeneracy Lifting in a Strongly Correlated Electron System". Phys. Rev. Lett. . 126 p. 186402 May 2021 download doi
Chia-Hao Liu, Christopher J. Wright, Ran Gu, Sasaank Bandi, Allison Wustrow, Paul K. Todd, Daniel O'Nolan, Michelle L. Beauvais, James R. Neilson, Peter J. Chupas, Karena W. Chapman, and Simon J. L. Billinge. "Validation of non-negative matrix factorization for rapid assessment of large sets of atomic pair-distribution function (PDF) data". J. Appl. Crystallogr. . 54 p. 768-775 May 2021 download doi
Christopher J. ``CJ" Wright, Eric Dooryhee, Lucas A. Pressley, W. Adam Phelan, Peter G. Khalifah, and Simon J. L. Billinge. "Towards In Situ Synchrotron Mapping of Crystal Selection Processes During Crystal Growth". Chem. Mater. . 33 p. 3359-3367 Apr 2021 download doi
Jingjing Yang, Jake C. Russell, Songsheng Tao, Martina Lessio, Feifan Wang, Alaina C. Hartnett, Samuel R. Peurifoy, Evan A. Doud, Evan S. O'Brien, Natalia Gadjieva, David R. Reichman, Xiaoyang Zhu, Andrew C. Crowther, Simon J. L. Billinge, Xavier Roy, Michael L. Steigerwald, and Colin Nuckolls. "Superatomic Solid Solutions". Nature Chem. . 13 p. 607–613 Apr 2021 download doi
Yanan Hao, Zunpeng Feng, Soham Banerjee, Xiaohui Wang, Simon J. L. Billinge, Jiesu Wang, Kuijuan Jin, Ke Bi, and Longtu Li. "Ferroelectric State and Polarization Switching Behaviour of Ultrafine {BaTiO$_3$} Nanoparticles with Large-Scale Size Uniformity". J. Mater. Chem. C . 9 p. 5267-5276 Mar 2021 download doi
Nathan Nakamura, Laisuo Su, Han Wang, Noam Bernstein, Shikhar Krishn Jha, Elizabeth Culbertson, Haiyan Wang, Simon J. L. Billinge, C. Stephen Hellberg, and B. Reeja-Jayan. "Linking Far-from-Equilibrium Defect Structures in Ceramics to Electromagnetic Driving Forces". J. Mater. Chem. A . 9 p. 8425-8434 Mar 2021 download doi
Jeremy L. Hitt, Yuguang C. Li, Songsheng Tao, Zhifei Yan, Yue Gao, Simon J. L. Billinge, and Thomas E. Mallouk. "A High Throughput Optical Method for Studying Composition Effects in Electrochemical {CO$_2$} Reduction Catalysts". Nature Commun. . 12 p. 1114 Feb 2021 download doi
Mengtan Liu, Ryan D. McGillicuddy, Hung Vuong, Songsheng Tao, Adam H. Slavney, Miguel I. Gonzalez, Simon J. L. Billinge, and Jarad A. Mason. "Network-Forming Liquids from Metal–Bis(acetamide) Frameworks with Low Melting Temperatures". J. Amer. Chem. Soc. . 143 p. 2801-2811 Feb 2021 download doi
Henrik L. Andersen, Benjamin A. Frandsen, Haraldur P. Gunnlaugsson, Mads R. V. Jørgensen, Simon J. L. Billinge, Kirsten M. Ø. Jensen, and Mogens Christensen. "Local and long-range atomic/magnetic structure of non-stoichiometric spinel iron oxide nanocrystallites". IUCrJ . 8 p. 2052-2525 Jan 2021 download doi
A. Altomare, and S. J. L. Billinge. "Modern crystallography and its foundations". Acta Crystallogr. A . 77 p. 1 Jan 2021 download doi
Long Yang, Elizabeth A. Culbertson, Nancy K. Thomas, Hung T. Vuong, Emil T. S. Kj{\ae}r, Kirsten M. {\O}. Jensen, Matthew G. Tucker, and Simon J. L. Billinge. "A cloud platform for atomic pair distribution function analysis: {PDF}itc". Acta Crystallogr. A . 77 p. 2-6 Jan 2021 download doi
Zhi Wang, Xin-Gang Zhao, Robert Koch, Simon J. L. Billinge, and Alex Zunger. "Understanding electronic peculiarities in tetragonal {FeSe} as local structural symmetry breaking". Phys. Rev. B . 102 p. 235121 Dec 2020 download doi
Long Yang, Robert J. Koch, Hong Zheng, John F. Mitchell, Weiguo Yin, Matthew G. Tucker, Simon J. L. Billinge, and Emil S. Bozin. "Two-orbital degeneracy lifted local precursor to a metal-insulator transition in {MgTi$_2$O$_4$}". Phys. Rev. B . 102 p. 235128 Dec 2020 download doi
Liu, Chia-Hao, Janke, Eric M., Ruipen, Li, Juh\'{a}s, Pavol, Gang, Oleg, Talapin, Dimitri V., and Billinge, Simon J. L.. "sasPDF: pair distribution function analysis of nanoparticle assemblies from small-angle-scattering data". J. Appl. Cryst. . 53 p. 699-709 Nov 2020 download doi
Rakita, Yevgeny, O'Nolan, Daniel, McAuliffe, Rebecca, Veith, Gabriel, Chupas, Peter, Billinge, Simon, and Chapman, Karena. "Active Reaction Control of Cu Redox State Based on Real-Time Feedback from {\it in situ} Synchrotron Measurements". J. Am. Chem. Soc. . 142 p. 18758–18762 Nov 2020 download doi
Yue Cao, Tadesse Assefa, Soham Banerjee, Andrew Wieteska, Dennis Wang, Abhay Pasupathy, Xiao Tong, Yu Liu, Wenjian Lu, Yu-Ping Sun, Yan He, Xiaojing Huang, Hanfei Yan, Yong S. Chu, Simon J. L. Billinge, and Ian K. Robinson. "Complete Strain Mapping of Nanosheets of Transition Metal Chalcogenides". ACS Appl. Mater. Interf. . 12 p. 43173-43179 Aug 2020 download doi
Paul K. Todd, Allison Wustrow, Rebecca D. McAuliffe, Matthew J. McDermott, Gia Thinh Tran, Brennan C. McBride, Ethan D. Boeding, Daniel O'Nolan, Chia-Hao Liu, Shyam S. Dwaraknath, Karena W. Chapman, Simon J. L. Billinge, Kristin A. Persson, Ashfia Huq, Gabriel M. Veith, and James R. Neilson. "Defect-accommodating intermediates yield selective low-temperature synthesis of {YMnO$_3$} polymorphs". Inorg. Chem. . 59 p. 13639–13650 Aug 2020 download doi
Andy S. Anker, Emil T. S. Kjaer, Erik B. Dam, Simon J. L. Billinge, Kirsten M. Ø. Jensen, and Raghavendra Selvan. "Characterising the atomic structure of mono-metallic nanoparticles from x-ray scattering data using conditional generative models". KDD . Jul 2020 download doi
Daniel O'Nolan, Guanglong Huang, Gabrielle E. Kamm, Antonin Grenier, Chia-Hao Liu, Paul Todd, Allison Wustrow, Gia Thinh Tran, David Montiel, James R. Neilson, Simon J. L. Billinge, Peter J. Chupas, Katsuyo S. Thornton, and Karena W. Chapman. "A thermal-gradient approach to variable-temperature measurements resolved in space". J. Appl. Crystallogr. . 81 p. 39-55 May 2020 download doi
Yang, Long, Juh\'{a}s, Pavol, Terban, Maxwell W., Tucker, Matthew G., and Billinge, Simon J. L.. "Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models". Acta Crystallogr. A . 76 p. 395-409 May 2020 download doi
Terban, Maxwell, Russo, Luca, Pham, Tran, Barich, Dewey, Sun, Yan, Burke, Matthew, Brum, Jeffrey, and Billinge, Simon. "Local structural effects due to micronization and amorphization on an HIV treatment active pharmaceutical ingredient". Molecular Pharmaceutics . 17 p. 2370-2389 April 2020 download doi
Line Pouchard, Pavol Juhas, Gilchan Park, Huub Van Dam, Stuart I. Campbell, Eli Stavitski, Simon Billinge, and Christopher J. Wright. "Provenance infrastructure for multi-modal x-ray experiments and reproducible analysis". Handbook on Big Data and Machine Learning in the Physical Sciences. p. 307-331 Singapore Mar 2020 download doi
Tadesse A. Assefa, Yue Cao, Soham Banerjee, Sungwon Kim, Dongjin Kim, Heemin Lee, Sunam Kim, Jae Hyuk Lee, Sang-Youn Park, Intae Eom, Jaeku Park, Daewoog Nam, Sangsoo Kim, Sae Hwan Chun, Hyojung Hyun, Kyung Sook Kim, Pavol Juhas, Emil S. Bozin, Ming Lu, Changyong Song, Hyunjung Kim, Simon J. L. Billinge, and Ian K. Robinson. "Melt-front Dynamics in Polycrystalline Gold Thin Films". Science Adv. . 6 p. eaax2445 Jan 2020 download doi
Banerjee, Soham, Liu, Chia-Hao, Jensen, Kirsten M. O., Juh\'{a}s, Pavol, Lee, Jennifer D., Ackerson, Christopher J., Murray, Christopher B., and Billinge, Simon J. L.. "Cluster-mining: An approach for determining core structures of metallic nanoparticles from atomic pair distribution function data". Acta Crystallogr. A . 76 p. 24-31 Jan 2020 download doi
Simon J. L. Billinge. "21st century crystallography challenges: structure beyond crystals". IUCr newsletter. 27 p. 7 Dec 2019 download doi
Dinnebier, Robert E., and Billinge, Simon J. L.. "Overview and principles of powder diffraction". International Tables of Crystallography. H p. 2-23 Chester, UK Dec 2019 download doi
Sheng-Han Lo, Liang Feng, Kui Tan, Zhehao Huang, Shuai Yuan, Kun-Yu Wang, Bing-Han Li, Wan-Ling Liu, Gregory S. Day, Songsheng Tao, Chun-Chuen Yang, Tzuoo-Tsair Luo, Chia-Her Lin, Sue-Lein Wang, Simon J. L. Billinge, Kuang-Lieh Lu, Yves J. Chabal, Xiaodong Zou, and Hong-Cai Zhou. "Rapid desolvation-triggered domino lattice rearrangement in a metal–organic framework". Nature Chemistry . 12 p. 90-97 Dec 2019 download doi
Elizabeth A. Morrow, Maxwell W. Terban, Joo Won Lee, Leonard C. Thomas, Simon J. L. Billinge, and Shelly J. Schmidt. "Investigation of thermal decomposition as a critical factor inhibiting cold crystallization in amorphous sucrose prepared by melt-quenching: Effect of amorphization method on the physicochemical properties of amorphous sucrose". J. Food Eng. . 261 p. 87-99 Nov 2019 download doi
Aida Contreras-Ramirez, Songsheng Tao, Gregory S. Day, Vladimir I. Bakhmutov, Simon J. L. Billinge, and Hong-Cai Zhou. "Zirconium phosphate: the pathway from turbostratic disorder to crystallinity". Inorganic Chemistry . 58 p. 14260-14274 Oct 2019 download doi
Banerjee, Soham, Zangiabadi, Amirali, Mahdavi-Shakib, Akbar, Husremovic, Samra, Frederick, Brian G., Barmak, Katayun, Austin, Rachel Narehood, and Billinge, Simon J. L.. "Quantitative structural characterization of catalytically active {TiO$_2$} nanoparticles". ACS Appl. Nano Mater. . 2 p. 6268-6276 Sep 2019 download doi
Billinge, S. J. L.. "Nanometre-scale structure from powder diffraction: total scattering and atomic pair distribution function analysis". International Tables of Crystallography. H p. 649-672 Chester, UK Sep 2019 download doi
Bozin, E. S., Yin, W. G., Koch, R. J., Abeykoon, M., Hor, Y. S., Zheng, H., Lei, H. C., Petrovic, C., Mitchell, J. F., and Billinge, S. J. L.. "Local orbital degeneracy lifting as a precursor to an orbital-selective Peierls transition". Nature Commun. . 10 p. 3638 Aug 2019 download doi
Gu, Ran, Banerjee, Soham, Du, Qiang, and Billinge, Simon J. L.. "Algorithm for distance list extraction from pair distribution functions". Acta Crystallogr. A . 75 p. 658-668 Aug 2019 download doi
Koch, R. J., Bozin, E. S., Petrovic, C., Zhu, Y., Abeykoon, M., and Billinge, Simon J. L.. "Room temperature local nematicity in an iron-selenide superconducing sample". Phys. Rev. B., Rapid Communications . 100 p. 020501(R) July 2019 download doi
Sandra H. Skjærvø, Quintin N. Meier, Mikhail Feygenson, Nicola A. Spaldin, Simon J. L. Billinge, Emil S. Bozin, and Sverre M. Selbach. "Unconventional order-disorder phase transition in improper ferroelectric hexagonal manganites". Phys. Rev. X . 9 p. 031001 Jul 2019 download doi
Liu, Chia-Hao, Tao, Yunzhe, Hsu, Daniel J., Du, Qiang, and Billinge, Simon J. L.. "Using a machine learning approach to determine the space group of a structure from the atomic pair distribution function". Acta Crystallogr. A . 75 p. 633-643 June 2019 download doi
Xu Xiao, Hao Wang, Weizhai Bao, Patrick Urbankowski, Long Yang, Yao Yang, Kathleen Maleski, Linfan Cui, Simon J. L. Billinge, Guoxiu Wang, and Yury Gogotsi. "Two-dimensional arrays of transition metal nitride nanocrystals". Adv. Mater. . 31 p. 02393 June 2019 download doi
Konstantinova, T., Wu, L., Abeykoon, M., Koch, R. J., Wang, A. F., Li, R. K., Shen, X., Li, J., Tao, J., Zaliznyak, I. A., Petrovic, C., Billinge, S. J. L., Wang, X. J., Bozin, E. S., and Zhu, Y.. "Photoinduced ultrafast dynamics of local nematicity and lattice distortions in {FeSe} crystals". Phys. Rev. B, Rapid Communication. Editor's suggestion. . 99 p. 180102 May 2019 download doi
Andy I. Nguyen, Kurt M. Van Allsburg, Maxwell W. Terban, Michal Bajdich, Julia Oktawiec, Jaruwan Amtawong, Micah S. Ziegler, James P. Dombrowski, K. V. Lakshmi, Walter S. Drisdell, Junko Yanoc, Simon J. L. Billinge, and T. Don Tilley. "Stabilization of reactive { Co$_{4}$O$_{4}$ } cubane oxygen-evolution catalysts within porous frameworks". PNAS . 116 p. 11630-11639 May 2019 download doi
Billinge, Simon J. L.. "The rise of the x-ray atomic pair distribution function method: a series of fortunate events". Philos T. Roy. Soc. A . 377 p. 20180413. April 2019 download doi
Aydt, Alexander P., Qie, Boyu, Pinkard, Andrew, Yang, Long, Cheng, Qian, Billinge, Simon J. L., Yang, Yuan, and Roy, Xavier. "Microporous Battery Electrodes from Molecular Cluster Precursors". ACS Appl. Mater. Interfaces . 11 p. 11292-11297 Mar 2019 download doi
Xiao, Xu, Urbankowski, Patrick, Hantanasirisakul, Kanit, Yang, Yao, Sasaki, Stephen, Yang, Long, Chen, Chi, Wang, Hao, Miao, Ling, Tolbert, Sarah H., Billinge, Simon J. L., Abruna, Hector D., May, Steven J., and Gogotsi, Yury. "Scalable synthesis of ultrathin {Mn$_3$N$_2$} exhibiting room-temperature antiferromagnetism". Adv. Funct. Mater. . p. 1809001 March 2019 download doi
Morrow, Elizabeth A., Terban, Maxwell W., Thomas, Leonard C., Gray, Danielle L., Bowman, Michael J., Billinge, Simon J. L., and Schmidt, Shelly J.. "Effect of amorphization method on the physicochemical properties of amorphous sucrose". J. Food Eng. . 243 p. 125-141 Feb 2019 download doi
Shi, Chenyang, Beecher, Alexander N., Li, Yan, Owen, Jonathan S., Leu, Bogdan M., Said, Ayman H., Hu, Michael Y., and Billinge, Simon J. L.. "Size-dependent lattice dynamics of atomically precise cadmium selenide quantum dots". Phys. Rev. Lett. . 122 p. 026101 Jan 2019 download doi
Lombardi, Julien, Yang, Long, Pearsall, Frederick A., Farahmand, Nasim, Gai, Zheng, Billinge, Simon J. L., and O'Brien, Stephen. "Stoichiometric control over ferroic behavior in {Ba(Ti$_{1-x}$Fe$_x$)O$_3$} nanocrystals". Chem. Mater. . 31 p. 1318-1335 Jan 2019 download doi
Rohani, Parham, Banerjee, Soham, Ashrafi-Asl, Souroush, Malekzadeh, Mohammad, Shahbazian-Yassar, Reza, Billinge, Simon J. L., and Swihart, Mark T.. "Synthesis and properties of boron-hyperdoped silicon nanoparticles". Adv. Funct. Mater. . p. 1807788 Jan 2019 download doi
Billinge, Simon J. L., Duxbury, Philip M., Gonçalves, Douglas S., Lavor, Carlile, and Mucherino, Antonio. "Recent results on assigned and unassigned distance geometry with applications to protein molecules and nanostructures". Ann. Oper. Res. . 271 p. 161–203 Dec 2018 download doi
Guguchia, Z., Kerelsky, A., Edelberg, D., Banerjee, S., Rohr, F. von, Scullion, D., Augustin, M., Scully, M., Shermadini, Z., Luetkens, H., Shengelaya, A., Baines, C., Morenzoni, E., Amato, A., Hone, J. C., Khasanov, R., Billinge, S. J. L., Santos, E., Pasupathy, A. N., and Uemura, Y. J.. "Magnetism in Semiconducting Molybdenum Dichalcogenides". Science Advances . 4 p. eaat3672 Dec 2018 download doi
Transue, Wesley J., Nava, Matthew, Terban, Maxwell W., Yang, Jing, Greenberg, Matthew W., Wu, Gang, Mustoe, Chantal L., Kennepohl, Pierre, Owen, Jonathan S., Billinge, Simon J. L., Kulik, Heather J., and Cummins, Christopher C.. "Anthracene as a launchpad for a phosphinidene sulfide and for generation of a phosphorus–sulfur material having the composition {P$_2$S}, a vulcanized red phosphorus that is yellow". J. Am. Chem. Soc. . 141 p. 431--440 Dec 2018 download doi
Banerjee, Soham, Liu, Chia-Hao, Lee, Jennifer D., Kovyakh, Anton, Grasmik, Viktoria, Prymak, Oleg, Koenigsmann, Christopher, Liu, Haiqing, Wang, Lei, Abeykoon, A. M. Milinda, Wong, Stanislaus S., Epple, Matthias, Murray, Christopher B., and Billinge, Simon J. L.. "Improved models for metallic nanoparticle cores from atomic pair distribution function ({PDF}) analysis". J. Phys. Chem. C . 122 p. 29498-29506 Nov 2018 download doi
Yu, Runze, Bozin, Emil S., Abeykoon, Milinda, Sangiorgio, Boris, Spaldin, Nicola A., Malliakas, Christos D., Kanatzidis, Mercouri G., and Billinge, Simon J. L.. "Emphanitic anharmonicity in {PbSe} at high temperature and the anomalous electronic properties in the {PbX (X=S, Se, Te)} system". Phys. Rev. B . 98 p. 144108 Oct 2018 download doi
Li, Yuguang C., Melenbrink, Elizabeth L., Cordonier, Guy J., Boggs, Christopher, Khan, Anupama, Isaac, Morko Kwembur, Nkhonjera, Lameck Kabambalika, Bahati, David, Billinge, Simon J., Haile, Sossina M., Kreuter, Rodney A., Crable, Robert M., and Mallouk, Thomas E.. "An easily fabricated low-cost potentiostat coupled with user- friendly software for introducing students to electrochemical reactions and electroanalytical techniques". J. Chem. Educ. . 95 p. 1658-1661 Sep 2018 download doi
Brodsky, Casey N., Bediako, D. Kwabena, Shi, Chenyang, Keane, Thomas, Costentin, Cyrille, Billinge, Simon J. L., and Nocera, Daniel G.. "Proton-electron conductivity in thin films of a cobalt-oxygen evolving catalyst". ACS Appl. Energy Mater. . 2 p. 3-12 Aug 2018 download doi
Juhás, Pavol, Louwen, Jaap N., van Eijck, Lambert, Vogt, Eelco T. C., and Billinge, Simon J. L.. "{\it PDFgetN3}: atomic pair distribution functions from neutron powder diffraction data using {\it ad~hoc} corrections". J. Appl. Crystallogr. . 51 p. 1492--1497 Aug 2018 download doi
Sangiorgio, Boris, Bozin, Emil S., Malliakas, Christos D., Fechner, Michael, Simonov, Arkadiy, Kanatzidis, Mercouri G., Billinge, Simon J. L., Spaldin, Nicola A., and Weber, Thomas. "Correlated local dipoles in {PbTe}". Phys. Rev. Materials . 2 p. 085402 Aug 2018 download doi
Shi, Chenyang, Billinge, Simon J. L., Puma, Eric, Bang, Sun Hwi, Bean, Nathaniel J. H., de Sugny, Jean-Claude, Gambee, Robert G., Haskell, Richard C., Hightower, Adrian, and Monson, Todd C.. "Barium titanate nanoparticles: short-range lattice distortions with long-range cubic order". Phys. Rev. B . 98 p. 085421 Aug 2018 download doi
Rijckaert, Hannes, Roo, Jonathan De, Zele, Matthias Van, Banerjee, Soham, Huhtinen, Hannu, Paturi, Petriina, Bennewitz, Jan, Billinge, Simon J. L., Bäcker, Michael, Buysser, Klaartje De, and Driessche, Isabel Van. "Pair distribution function analysis of {ZrO$_2$} Nanocrystals and insights in the formation of {ZrO$_2$-YBa$_2$Cu$_3$O$_7$} nanocomposites". MDPI-Materials . 11 p. 1066 Jun 2018 download doi
Gong, James, and Billinge, Simon J. L.. "Atomic pair distribution functions ({PDF}s) from textured polycrystalline samples: fundamentals". . May 2018 download doi
Zhang, Boyuan, S\'{a}nchez, Ra\'{u}l H., Zhong, Yu, Ball, Melissa, Terban, Maxwell W., Paley, Daniel, Billinge, Simon J. L., Ng, Fay, Steigerwald, Michael L., and Nuckolls, Colin. "Hollow organic capsules assemble into cellular semiconductors". Nat. Commun. . 9 p. 1957 May 2018 download doi
Bertolotti, Federica, Proppe, Andrew H., Dirin, Dmitry N., Liu, Mengxia, Voznyy, Oleksandr, Cervellino, Antonio, Billinge, Simon J. L., Kovalenko, Maksym V., Sargent, Edward H., Masciocchi, Norberto, and Guagliardi, Antonietta. "Ligand-induced symmetry breaking, size and morphology in colloidal lead sulfide {QD}s: from classic to thiourea precursors". Chem2 . 2 p. 1 Feb 2018 download doi
Terban, Maxwell W., Banerjee, Debasis, Ghose, Sanjit, Medasani, Bharat, Shukla, Anil, Legg, Benjamin A., Zhou, Yufan, Zhu, Zihua, Sushko, Maria L., Yoreo, Jim J. De, Liu, Jun, Thallapally, Praveen K., and Billinge, Simon J. L.. "Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution". Nanoscale . 10 p. 4291--4300 Feb 2018 download doi
Frandsen, Benjamin A., Ross, Kathryn A., Krizan, Jason W., Nilsen, G{\o}ran J., Wildes, Andrew R., Cava, Robert J., Birgeneau, Robert J., and Billinge, Simon J. L.. "Real-space investigation of short-range magnetic correlations in fluoride pyrochlores {NaCaCo$_2$F$_7$} and {NaSrCo$_2$F$_7$} with magnetic pair distribution function analysis". Phys. Rev. Materials . 1 p. 074412 Dec 2017 download doi
Laveda, Josefa Vidal, Johnston, Beth, Paterson, Gary W., Baker, Peter J., Tucker, Matthew G., Playford, Helen Y., Jensen, Kirsten M. Ø., Billinge, Simon J. L., and Corr, Serena A.. "Structure-property insights into nanostructured electrodes for {Li}-ion batteries from local structural and diffusional probes". J. Mater. Chem. A . 6 p. 127 Dec 2017 download doi
Lewis, Crystal S., Moronta, Dominic, Terban, Maxwell W., Wang, Lei, Yue, Shiyu, Zhang, Cheng, Li, Qiang, Corrao, Adam, Billinge, Simon J. L., and Wong, Stanislaus S.. "Synthesis, characterization, and growth mechanism of motifs of ultrathin cobalt-substituted NaFeSi$_2$O$_6$ nanowires". CrystEngComm . 20 p. 223--236 Dec 2017 download doi
Urbankowski, Patrick, Anasori, Babak, Hantanasirisakul, Kanit, Yang, Long, Zhang, Lihua, Haines, Bernard, May, Steven J., Billinge, Simon J. L., and Gogotsi, Yury. "{2D} molybdenum and vanadium nitrides synthesized by ammoniation of {2D} transition metal carbides ({MX}enes)". Nanoscale . 9 p. 17722-17730 Nov 2017 download doi
Guguchia, Z., Adachi, T., Shermadini, Z., Ohgi, T., Chang, J., Bozin, E., Rohr, F. von, Santos, A. M. dos, Molaison, J. J., Koike, Y., Wieteska, A. R., Frandsen, B. A., Morenzoni, E., Amato, A., Billinge, S. J. L., Uemura, Y. J., and Khasanov, R.. "Pressure tuning of structure, superconductivity and novel magnetic order in the {Ce}-underdoped electron-doped cuprate {T$^{'}$-Pr$_{1.3-x}$La$_{0.7}$Ce$_x$CuO$_4$ ($x = 0.1$)}". Phys. Rev. B . 96 p. 094515 Sep 2017 download doi
Nakamura, Nathan, Terban, Maxwell W., Billinge, Simon J. L., and Jayan, B. Reeja. "Unlocking the structure of mixed amorphous-crystalline ceramic oxide films synthesized under low temperature electromagnetic excitation". J. Mater. Chem. A . 5 p. 18434--18441 Aug 2017 download doi
Stein, Jennifer L., Steimle, Molly I., Terban, Maxwell W., Petrone, Alessio, Billinge, Simon J. L., Li, Xiaosong, and Cossairt, Brandi M.. "Cation exchange induced transformation of {InP} magic-sized clusters". Chem. Mater. . 29 p. 7984--7992 Aug 2017 download doi
Terban, Maxwell W., Shi, Chenyang, Silbernagel, Rita, Clearfield, Abraham, and Billinge, Simon J. L.. "Local environment of terbium(III) ions in layered nanocrystalline zirconium(IV) phosphonate–phosphate ion exchange materials". Inorg. Chem. . 56 p. 8837--8846 Jul 2017 download doi
Bertolotti, Federica, Protesescu, Loredana, Kovalenko, Maksym V., Yakunin, Sergii, Cervellino, Antonio, Billinge, Simon J. L., Terban, Maxwell W., Pedersen, Jan Skov, Masciocchi, Norberto, and Guagliardi, Antonietta. "Coherent nanotwins and dynamic disorder in cesium lead halide perovskite nanocrystals". ACS Nano. . 11 p. 3819-3831 April 2017 download doi
Gamez, Liliana, Terban, Maxwell W., Billinge, Simon J. L., and Martinez-Inesta, Maria. "Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique". J. Appl. Crystallogr. . 50 p. 741--748 April 2017 download doi
Li, Lijun, Deng, Xiaoyu, Wang, Zhen, Liu, Yu, Abeykoon, Milinda, Dooryhee, Eric, Tomic, Aleksandra, Huang, Yanan, Warren, John B., Bozin, Emil S., Billinge, Simon J. L., Sun, Yuping, Zhu, Yimei, Kotliar, Gabriel, and Petrovic, Cedomir. "Superconducting order from disorder in {2H-TaSe$_{2-x}$S$_x$}". npj Quantum Mater. . 2 p. 11 Feb 2017 download doi
Guguchia, Z., Rohr, F. von, Shermadini, Z., Lee, A. T., Banerjee, S., Wieteska, A. R., Marianetti, C. A., Frandsen, B. A., Luetkens, H., Gong, Z., Cheung, S. C., Baines, C., Shengelaya, A., Taniashvili, G., Pasupathy, A. N., Morenzoni, E., Billinge, S. J. L., Amato, A., Cava, R. J., Khasanov, R., and Uemura, Y. J.. "Signatures of the topological {s$^{+-}$} superconducting order parameter in the type-II Weyl semimetal {T$_d$-MoTe$_2$}". Nat. Commun. . 8 p. 1082 Jan 2017 download doi
Billinge, Simon J. L., Duxbury, Philip M., Gonçalves, Douglas S., Lavor, Carlile, and Mucherino, Antonio. "Assigned and unassigned Distance Geometry: applications to Biological Molecules and Nanostructures". 4OR-Q J Oper Res . 14 p. 337--376 Dec 2016 download doi
Guguchia, Z., Khasanov, R., Shengelaya, A., Pomjakushina, E., Billinge, S. J. L., Amato, A., Morenzoni, E., and Keller, H.. "Cooperative coupling of static magnetism and bulk superconductivity in the stripe phase of {La$_{2-x}$Ba$_x$CuO$_4$}: Pressure- and doping-dependent studies". Phys. Rev. B . 94 p. 214511 Dec 2016 download doi
Dippel, Ann-Christin, Jensen, Kirsten M. {\O}., Tyrsted, Christoffer, Bremholm, Martin, Bøjesen, Espen D., Saha, Dipankar, Birgisson, Steinar, Christensen, Mogens, Billinge, Simon J. L., and Iversen, Bo B.. "Towards atomistic understanding of polymorphism in solvothermal synthesis of {ZrO$_2$} nanoparticles". Acta Crystallogr. A . 72 p. 645-650 Nov 2016 download doi
Scardi, Paolo, Billinge, Simon J. L., Neder, Reinhard, and Cervellino, Antonio. "Celebrating 100 years of the {Debye} scattering equation". Acta Crystallogr. A . 72 p. 589-590 Nov 2016 download doi
Beecher, Alexander N., Semonin, Octavi E., Skelton, Jonathan M., Frost, Jarvist M., Terban, Maxwell W., Zhai, Haowei, Alatas, Ahmet, Owen, Jonathan S., Walsh, Aron, and Billinge, Simon J. L.. "Direct observation of dynamic symmetry breaking above room temperature in methylammonium lead iodide perovskite". ACS Energy Lett. . 1 p. 880–887 Sep 2016 download doi
Billinge, Simon J. L.. "Physics inside: solving protein structures without crystals". Condensed Matter Physics Journal Club . September 2016 download doi
Frandsen, Benjamin A., Gong, Zizhou, Terban, Maxwell W., Banerjee, Soham, Chen, Bijuan, Jin, Changqing, Feygenson, Mikhail, Uemura, Yasutomo J., and Billinge, Simon J. L.. "Local atomic and magnetic structure of dilute magnetic semiconductor {(Ba,K)(Zn,Mn)$_2$As$_2$}". Phys. Rev. B . 94 p. 094102 Sep 2016 download doi
Miao, Jianwei, Ercius, Peter, and Billinge, Simon J. L.. "Atomic electron tomography: 3D structures without crystals". Science . 353 p. aaf2157 Sep 2016 download doi
Terban, Maxwell W., Dabbous, Rapha\"{e}l, Debellis, Anthony D., P\"{o}selt, Elmar, and Billinge, Simon J. L.. "Structures of hard phases in thermoplastic polyurethanes". Macromolecules . 49 p. 7350--7358 Sep 2016 download doi
Frandsen, Benjamin A., Liu, Lian, Cheung, Sky C., Guguchia, Zurab, Khasanov, Rustem, Morenzoni, Elvezio, Munsie, Timothy J. S., Hallas, Alannah M., Wilson, Murray N., Cai, Yipeng, Luke, Graeme M., Chen, Bijuan, Li, Wenmin, Jin, Changqing, Ding, Cui, Guo, Shengli, Ning, Fanlong, Ito, Takashi, Higemoto, Wataru, Billinge, Simon J. L., Sakamoto, Shoya, Fujimori, Atsushi, Murakami, Taito, Kageyama, Hiroshi, Alonso, Jose Antonio, Kotliar, Gabriel, Imada, Masatoshi, and Uemura, Yasuotomo J.. "Volume-wise destruction of the antiferromagnetic {Mott} insulating state through quantum tuning". Nat. Commun. . 7 p. 12519 Aug 2016 download doi
Bozin, E. S., and Billinge, S. J. L.. "Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities". Neutron News . 27 p. 27--31 Jul 2016 download doi
Frandsen, Benjamin A., and Billinge, Simon J. L.. "Investigating short-range magnetic correlations in real space with the magnetic pair distribution function (m{PDF})". Neutron News . 27 p. 14--16 Jul 2016 download doi
Jensen, Kirsten M. {\O}., Juh\'{a}s, Pavol, Tofanelli, Marcus A., Heinecke, Christine L., Vaughan, Gavin, Ackerson, Christopher J., and Billinge, Simon J. L.. "Polymorphism in magic sized {Au$_{144}$(SR)$_{60}$} clusters". Nat. Commun. . 7 p. 11859 Jun 2016 download doi
Duxbury, P. M., Granlund, L., Gujarathi, S. R., Juh\'{a}s, P., and Billinge, Simon J. L.. "The unassigned distance geometry problem". Discrete Applied Mathematics . 204 p. 117--132 May 2016 download doi
Frandsen, Benjamin A., Brunelli, Michela, Page, Katharine, Uemura, Yasutomo J., Staunton, Julie B., and Billinge, Simon J. L.. "Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and \textit{ab initio} Theory". Phys. Rev. Lett. . 116 p. 197204 May 2016 download doi
Shatnawi, Mouath, Bozin, Emil S., Mitchell, J. F., and Billinge, Simon J. L.. "Non percolative nature of the metal-insulator transition and persistence of local Jahn-Teller distortions in the rhombohedral regime of La$_{1-x}$Ca$_{x}$MnO$_{3}$". Phys. Rev. B . 93 p. 165138 Apr 2016 download doi
Choi, J., and Billinge, S. J. L.. "Perovskites at the nanoscale: from fundamentals to applications". Nanoscale . 8 p. 6206-6208 Mar 2016 download doi
Duxbury, Philip M., and Billinge, Simon J. L.. "Graph rigidity, unassigned distance geometry and the nanostructure problem". Signals, Systems and Computers, 2016 50th Asilomar Conference. p. 1483--1487 Mar 2016 download doi
Anasori, Babak, Shi, Chenyang, Moon, Eun Ju, Xie, Yu, Voigt, Cooper A., Kent, Paul R. C., May, Steven J., Billinge, Simon J. L., Barsoum, Michel W., and Gogotsi, Yury. "Control of electronic properties of {2D} carbides ({MX}enes) by manipulating their transition metal layers". Nanoscale Horiz. . 1 p. 227-234 Feb 2016 download doi
Prill, Dragica, Juh\'{a}s, Pavol, Billinge, S. J. L., and Schmidt, Martin U.. "Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function". Acta Crystallogr. A . 72 p. 62-72 Jan 2016 download doi
Abeykoon, Milinda, Hu, Hefei, Wu, Lijun, Zhu, Yimei, and Billinge, Simon J. L.. "Calibration and data collection protocols for reliable lattice parameter values in electron pair distribution function studies". J. Appl. Crystallogr. . 48 p. 244-251 (2015) download doi
Billinge, Simon J. L., and Miao, Jianwei. "Celebrating the past, looking to the future". Acta Crystallogr. A . 71 p. 1--2 (2015) download doi
Billinge, Simon J. L.. "Atomic pair distribution function: a revolution in the characterization of nanostructured pharmaceuticals". Nanomedicine . 10 p. 2473-2475 (2015) download doi
Bozin, E. S., Zhong, R., Knox, K. R., Gu, G., Hill, J. P., Tranquada, J. M., and Billinge, S. J. L.. "Reconciliation of local and long-range tilt correlations in underdoped La$_{2-x}$Ba$_{x}$CuO$_{4}$ ($0 \le x \le 0.155$)". Phys. Rev. B . 91 p. 054521 (2015) download doi
Frandsen, Benjamin A., and Billinge, Simon J. L.. "Magnetic structure determination from the magnetic pair distribution function {(mPDF)}: ground state of {MnO}". Acta Crystallogr. A . 71 p. 325--334 (2015) download doi
Gary, Dylan C., Terban, Maxwell, Billinge, Simon J. L., and Cossairt, Brandi M.. "Two-step nucleation and growth of {InP} quantum dots via magic-sized cluster intermediates". Chem. Mater. . 27 p. 1432--1441 (2015) download doi
Granlund, L., Billinge, S. J. L., and Duxbury, P. M.. "Algorithm for systematic peak extraction from atomic pair distribution functions". Acta Crystallogr. A . 71 p. 392--409 (2015) download doi
Hudspeth, Jessica M., Chatterji, Tapan, Billinge, Simon J. L., and Kimber, Simon A. J.. "Unifying local and average structure in the phase change material {GeTe}". arXiv . (2015) download doi
Huynh, Michael, Shi, Chenyang, Billinge, Simon J. L., and Nocera, Daniel. "Nature of activated manganese oxide for oxygen evolution". J. Am. Chem. Soc. . 137 p. 14887–14904 (2015) download doi
Jensen, Kirsten M. \O., Blichfeld, Anders B., Bauers, Sage R., Wood, Suzannah R., Dooryhée, Eric, Johnson, David C., Iversen, Bo B., and Billinge, Simon J. L.. "Demonstration of thin film pair distribution function analysis ({tfPDF}) for the study of local structure in amorphous and crystalline thin films". IUCrJ. . 2 p. 481-489 (2015) download doi
Jensen, Kirsten M. \O., Yang, Xiaohao, Laved, Josefa Vidal, Zeir, Wolfgang G., See, Kimberly A., DiMichiel, Marco, Melot, Brent C., Corr, Serena A., and Billinge, Simon J. L.. "X-ray diffraction computed tomography for structural analysis of electrode materials in batteries". J. Electrochem. Soc. . 162 p. A1310-A1314 (2015) download doi
Lendinez, S., Zarzuela, R., Tejada, J., Terban, M. W., Billinge, S. J. L., Espin, J., Imaz, I., Maspoch, D., and Chudnovsky, E. M.. "Resonant spin tunneling in randomly oriented nanospheres of {Mn} 12 acetate". Phys. Rev. B . 91 p. 024404 (2015) download doi
Terban, Maxwell W., Cheung, Eugene Y., Krolikowski, Paul, and Billinge, Simon J. L.. "Recrystallization, phase composition, and local structure of amorphous lactose from the total scattering pair distribution function". Cryst. Growth Des. . 16 p. 210–220 (2015) download doi
Tiano, Amanda L., Papaefthymiou, Georgia C., Lewis, Crystal S., Han, Jinkyu, Zhang, Cheng, Li, Qiang, Shi, Chenyang, Abeykoon, A. M. Milinda, Billinge, Simon J. L., Stach, Eric, Thomas, Justin, Guerrero, Kevin, Munayco, Pablo, Munayco, Jimmy, Scorzelli, Rosa B., Burnham, Philip, Viescas, Arthur J., and Wong, Stanislaus S.. "Correlating size and composition-dependent effects with magnetic, {M\"{o}ssbauer}, and pair distribution function measurements in a family of catalytically active ferrite nanoparticles". Chem. Mater. . 27 p. 3572-3592 (2015) download doi
Wang, Kefeng, Wang, Aifeng, Tomic, A., Wang, Limin, Abeykoon, A. M. Milinda, Dooryhee, E., Billinge, S. J. L., and Petrovic, C.. "Enhanced thermoelectric power and electronic correlations in {RuSe$_2$}". APL Mat. . 3 p. 041513 (2015) download doi
Juh\'{a}s, Pavol, Farrow, Christopher L., Yang, Xiaohao, Knox, Kevin R., and Billinge, Simon J. L.. "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 p. 562-568 Nov 2015 download doi
Prill, Dragica, Juh\'{a}s, Pavol, Schmidt, Martin U., and Billinge, Simon J. L.. "Modeling pair distribution functions {(PDF)} of organic compounds: describing both intra- and intermolecular correlation functions in calculated {PDF}s". J. Appl. Crystallogr. . 48 p. 171--178 Feb 2015 download doi
Terban, Maxwell W., Johnson, Matthew, DiMichiel, Marco, and Billinge, Simon J. L.. "Detection and characterization of nanoparticles in suspension at low concentrations using the x-ray total scattering pair distribution function technique". Nanoscale . 7 p. 5480--5487 Feb 2015 download doi
Gorelik, Tatiana E., Schmidt, Martin U., Kolb, Ute, and Billinge, Simon J. L.. "Total-Scattering Pair-Distribution-Function of Organic Material from Powder Electron Diffraction Data". Microsc. Microanal. . 21 p. 459 - 471 Jan 2015 download doi
Beecher, Alexander N., Yang, Xiaohao, Palmer, Joshua H., LaGrassa, Alexandra L., Juh\'{a}s, Pavol, Billinge, Simon J. L., and Owen, Jonathan S.. "Atomic structures and gram scale synthesis of three tetrahedral quantum dots". J. Am. Chem. Soc. . 136 p. 10645-10653 (2014) download doi
Bo\v{z}in, E. S., Knox, K. R., Juh\'{a}s, P., Hor, Y. S., Mitchell, J. F., and Billinge, S. J. L.. "{Cu(Ir$_{1-x}$Cr$_x$)$_2$S$_4$}: a model system for studying nanoscale phase coexistence at the metal-insulator transition". Sci. Rep. . 4 p. 4081 (2014) download doi
Bridges, F., Keiber, T., Juh\'{a}s, P., Billinge, S. J. L., Sutton, L., Wilde, J., and Kowach, G. R.. "Local vibrations and negative thermal expansion in {ZrW$_2$O$_8$}". Phys. Rev. Lett. . 112 p. 045505 (2014) download doi
Choi, Joshua J., Yang, Xiaohao, Norman, Zachariah M., Billinge, Simon J. L., and Owen, Jonathan S.. "Structure of methylammonium lead iodide on mesoporous titanium dioxide: active material in high performance metal-organic solar cells". Nano Lett. . 14 p. 127–133 (2014) download doi
Doan-Nguyen, Vicky V. T., Kimber, Simon A. J., Pontoni, Diego, Hickey, Danielle Reifsnyder, Diroll, Benjamin T., Yang, Xiaohao, Miglierini, Marcel, Murray, Christopher B., and Billinge, Simon J. L.. "Bulk metallic glass-like scattering signal in small metallic nanoparticles". ACS Nano. . 8 p. 6163-6170 (2014) download doi
Farrow, Christoper L., Shi, Chenyang, Juh\'{a}s, Pavol, Peng, Xiaogang, and Billinge, Simon J. L.. "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 p. 561-565 (2014) download doi
Frandsen, Benjamin A., Yang, Xiaohao, and Billinge, Simon J. L.. "Magnetic pair distribution function analysis of local magnetic correlations". Acta Crystallogr. A . 70 p. 3--11 (2014) download doi
Frandsen, Benjamin A., Bozin, Emil S., Hu, Hefei, Zhu, Yimei, Nozaki, Yasumasa, Kageyama, Hiroshi, Uemura, Yasutomo J., Yin, Wei-Guo, and Billinge, Simon J. L.. "Intra-unit-cell nematic charge order in the titanium-oxypnictide family of superconductors". Nat. Commun. . 5 p. 5761 (2014) download doi
Ghidiu, Michael, Naguib, Michael, Shi, Chenyang, Mashtalir, Olha, Pan, Limei, Zhang, Bo, Yang, Jian, Gogotsi, Yury, Billinge, Simon J. L., and Barsoum, Michel W.. "Synthesis and charaterization of two-dimensional {Nb$_4$C$_3$} {(MXene)}". Chem. Commun. . 50 p. 9517-9520 (2014) download doi
Hu, Hefei, Zhu, Yimei, Shi, Xiaoya, Li, Qiang, Zhong, Ruidan, Schneeloch, John A., Gu, Genda, Tranquada, John M., and Billinge, Simon J. L.. "Nanoscale coherent intergrowth-like defects in a crystal of made superconducting by high-pressure oxygen annealing {La$_{1.9}$Ca$_{1.1}$Cu$_{2}$O$_{6+\delta}$}". Phys. Rev. B . 90 p. 134518 (2014) download doi
Jensen, Kirsten M. \O., Andersen, Henrik L., Tyrsted, Christoffer, Bojesen, Espen D., Dippel, Ann-Christin, Lock, Nina, Billinge, Simon J. L., Iversen, Bo B., and Christensen, Mogens. "Mechanisms for iron oxide formation under hydrothermal conditions: an in situ total scattering study". ACS Nano. . 8 p. 10704–10714 (2014) download doi
Liu, Shuangyi, Akbashev, Andrew R., Yang, Xiaohao, Liu, Xiaohua, Li, Wanlu, Zhao, Lukas, Li, Xue, Couzis, Alexander, Han, Myung-Geun, Zhu, Yimei, Krusin-Elbaum, Lia, Li, Jackie, Huang, Limin, Billinge, Simon J. L., Spanier, Jonathan E., and O'Brien, Stephen. "Hollandites as a new class of multiferroics". Sci. Rep. . 4 p. 6203 (2014) download doi
Shi, Chenyang, Beidaghi, Majid, Naguib, Michael, Mashtalir, Olha, Gogotsi, Yury, and Billinge, Simon J. L.. "Structure of nanocrystalline {Ti$_3$C$_2$} {MXene} using atomic pair distribution function". Phys. Rev. Lett. . 112 p. 125501 (2014) download doi
Tyrsted, Christoffer, Lock, Nina, Jensen, Kirsten M. \O., Christensen, Mogens, Bøjesen, Espen D., Emerich, Hermann, Vaughan, Gavin, Billinge, Simon J. L., and Iversen, Bo B.. "Evolution of atomic structure during nanoparticle synthesis". IUCrJ. . 1 p. 165-171 (2014) download doi
Yang, Xiaohao, Juh\'{a}s, Pavol, Farrow, Christopher, and Billinge, Simon J. L.. "x{PDF}suite: an end-to-end software solution for high throughput pair distribution function transformation, visualization and analysis". arXiv . (2014) download doi
Yang, Xiaohao, Juh\'{a}s, P., and Billinge, S. J. L.. "On the estimation of statistical uncertainties on powder diffraction and small-angle scattering data from two-dimensional X-ray detectors". J. Appl. Crystallogr. . 47 p. 1273-1283 (2014) download doi
Zhu, Mengqiang, Northrup, Paul, Shi, Chenyang, Billinge, Simon J. L., Sparks, Donald L., and Waychunas, Glenn A.. "The structure of sulfate adsorption complexes on ferrihydrite". Environ. Sci. Technol. Lett. . 1 p. 97-101 (2014) download doi
Knox, K. R., Bozin, E. S., Malliakas, C. D., Kanatzidis, M. G., and Billinge, S. J. L.. "Local off-centering symmetry breaking in the high temperature regime of {SnTe}". Phys. Rev. B . 89 p. 014102 Jan 2014 download doi
Abeykoon, Milinda, Bozin, Emil S., Gu, Genda, Hill, John, Tranquada, John, and Billinge, Simon J. L.. "Evidence for short-range-ordered charge stripes far above the charge-ordering transition in {La$_{1.67}$Sr$_{0.33}$NiO$_4$}". Phys. Rev. Lett. . 111 p. 096404 (2013) download doi
Billinge, S. J. L.. "Pair distribution function technique: principles and methods". Uniting Electron Crystallography and Powder Diffraction. p. 179 -- 190 Dordrecht (2013) download doi
Billinge, Simon J. L., and Farrow, Christopher L.. "Towards a robust \emph{ad-hoc} data correction approach that yields reliable atomic pair distribution functions from powder diffraction data". J. Phys: Condens. Mat. . 25 p. 454202 (2013) download doi
Billinge, Simon J. L.. "Nanoparticle structures served up on a tray". Nature . 495 p. 453-454 (2013) download doi
Davis, Timur, Johnson, Matthew, and Billinge, Simon J. L.. "Towards phase quantification at the nanoscale using the total scattering pair distribution function {(TSPDF)} method: recrystallization of cryomilled sulfamerazine". Cryst. Growth Des. . 13 p. 4239–4244 (2013) download doi
Farrow, Christopher L., Bediako, D. Kwabena, Surendranath, Yogesh, Nocera, Daniel G., and Billinge, Simon J. L.. "Intermediate-range structure of self-assembled cobalt-based oxygen evolving catalysts". J. Am. Chem. Soc. . 135 p. 6403-6406 (2013) download doi
Jacques, Simon D. M., Michiel, Marco Di, Kimber, Simon A. J., Yang, Xiaohao, Cernik, Robert J., Beale, Andrew M., and Billinge, Simon J. L.. "Pair distribution function computed tomography". Nat. Commun. . 4 p. 2536 (2013) download doi
Juh\'{a}s, P., Davis, T., Farrow, C. L., and Billinge, S. J. L.. "{{PDFgetX3}: A rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions}". J. Appl. Crystallogr. . 46 p. 560-566 (2013) download doi
Shi, Chenyang, Redmond, Erin L., Mazaheripour, Amir, Juh\'{a}s, Pavol, Fuller, Thomas F., and Billinge, Simon J. L.. "Evidence for anomalous bond softening and disorder below 2 nm diameter in carbon supported platinum nanoparticles from the temperature dependent peak width of the atomic pair distribution function". J. Phys. Chem. C . 117 p. 7226-7230 (2013) download doi
Tian, P., Zhou, W., Liu, J., Shang, Y., Farrow, C. L., {Juh\'as}, P., and Billinge, S. J. L.. "{SrRietveld}: A program for automating {Rietveld} refinements for high throughput studies". J. Appl. Crystallogr. . 46 p. 255-258 (2013) download doi
Yang, Xiaohao, Masadeh, Ahmad S., McBride, James R., Bo\v{z}in, Emil S., Rosenthal, Sandra J., and Billinge, Simon J. L.. "Confirmation of disordered structure of ultrasmall {CdSe} nanoparticles from x-ray atomic pair distribution function analysis". Phys. Chem. Chem. Phys. . 15 p. 8480-8486 (2013) download doi
Knox, K. R., Abeykoon, A. M. M., Zheng, H., Yin, W. -G., Tsvelik, A. M., Mitchell, J. F., Billinge, S. J. L., and Bozin, E. S.. "Local structural evidence for strong electronic correlations in spinel {LiRh$_{2}$O$_{4}$}". Phys. Rev. B . 88 p. 174114 Nov 2013 download doi
Bo\v{z}in, Emil S., Juh\'{a}s, Pavol, and Billinge, Simon J. L.. "Local structure of bulk and nanocrystalline semiconductors using total scattering methods". Characterization of semiconductor heterostructures and nanostructures. p. 229-257 Amsterdam Apr 2013 download doi
Abeykoon, Milinda, Malliakas, Christos D., Juh\'{a}s, Pavol, Bo\v{z}in, Emil S., Kanatzidis, Mercouri G., and Billinge, Simon J. L.. "Quantitative nanostructure characterization using atomic pair distribution functions obtained from laboratory electron microscopes". Z. Kristallogr. . 227 p. 248-256 (2012) download doi
Billinge, S. J. L., Juh\'{a}s, P., and Bo\v{z}in, E. S.. "Fundamentals of pair distribution function analysis". Crystallography for Health and Biosciences. p. 163--176 Insubria, Como, Italy (2012) download
Bo\v{z}in, Emil S., Chatterji, T., and Billinge, Simon J. L.. "Local structure of {ReO$_3$} at ambient pressure from neutron total scattering study". Phys. Rev. B . 86 p. 094110 (2012) download doi
Egami, T., and Billinge, S. J. L.. "Underneath the Bragg peaks: structural analysis of complex materials". . Amsterdam (2012) download
Jensen, Kirsten M. {\O}, Christensen, Mogens, Juh\'{a}s, Pavol, Tyrsted, Christoffer, B{\o}jesen, Espen D., Lock, Nina, Billinge, Simon J. L., and Iversen, Bo B.. "Revealing the mechanisms behind {SnO$_2$} nanoparticle formation and growth during hydrothermal synthesis: an in situ total scattering study". J. Am. Chem. Soc. . 134 p. 6785 - 6792 (2012) download doi
Jensen, Kirsten M. {\O}., Bo\v{z}in, Emil S., Malliakas, Christos D., Stone, Matthew B., Lumsden, Mark D., Kanatzidis, Mercouri G., Shapiro, Stephen M., and Billinge, Simon J. L.. "Lattice dynamics reveals a local symmetry breaking in the emergent dipole phase of {PbTe}". Phys. Rev. B . 86 p. 085313 (2012) download doi
Redmond, Erin L., Setzler, Brian P., Juh\'{a}s, Pavol, Billinge, Simon J. L., and Fuller, Thomas F.. "In-situ monitoring of particle growth at {PEMFC} cathode under accelerated cycling conditions". Electrochem. Solid St. . 15 p. B72-B74 (2012) download doi
Tyrsted, Christoffer, Jensen, Kirsten Marie {\O}rnsbjerg, B{\o}jesen, Espen Drath, Lock, Nina, Christensen, Mogens, Billinge, Simon J. L., and Iversen, Bo Brummerstedt. "Understanding the formation and evolution of ceria nanoparticles under hydrothermal conditions". Angew. Chem. Int. Edit. . 51 p. 9030--9033 (2012) download doi
Zhu, Mengqiang, Farrow, Christopher L., Post, Jeffrey E., Livi, Kenneth J. T., Billinge, Simon J. L., Ginder-Vogel, Matthew, and Sparks, Donald L.. "Structural study of biotic and abiotic poorly-crystalline manganese oxides using atomic pair distribution function analysis". Geochim. Cosmochim. Ac. . 81 p. 39-55 (2012) download doi
Billinge, Simon J. L.. "Hard x-ray lasers take their first steps towards nanostructure solution". Condensed Matter Physics Journal Club . (2011) download doi
Booth, C. H., Bauer, E. D., Bo\v{z}in E. S., Billinge, S. J. L., and Walter, M. D.. "Pair-distribution function analysis of the structural valence transition in {Cp$_2$$^* $Yb($4,4$'-Me$_2$-bipy)}". J. Phys.: Conf. Ser. . 273 p. 012149 (2011) download doi
Bo\v{z}in, E. S., Masadeh, A. S., Hor, Y. S., Mitchell, J. F., and Billinge, S. J. L.. "Detailed mapping of the local {Ir$^{4+}$} dimers through the metal-insulator transitions of {CuIr$_2$S$_4$} thiospinel by x-ray atomic pair distribution function measurements". Phys. Rev. Lett. . 106 p. 045501 (2011) download doi
Cossairt, Brandi M., Juh\'{a}s, Pavol, Billinge, Simon J. L., and Owen, Jonathan S.. "Tuning the surface structure and optical properties of {CdSe} clusters using coordination chemistry". J. Phys. Chem. Lett. . 2 p. 3075-3080 (2011) download doi
Dykhne, Timur, Taylor, Ryan, Florence, Alastair, and Billinge, Simon J. L.. "Data requirements for the reliable use of atomic pair distribution functions in amorphous pharmaceutical fingerprinting". Pharmaceut. Res. . 28 p. 1041--1048 (2011) download doi
Farrow, Christopher L., Shaw, Margaret, Kim, Hyun-Jeong, Juh\'{a}s, Pavol, and Billinge, Simon J. L.. "The {Nyquist-Shannon} sampling theorem and the atomic pair distribution function". Phys. Rev. B . 84 p. 134105 (2011) download doi
Hu, Rongwei, Lei, Hechang, Abeykoon, Milinda, Bozin, Emil S., Billinge, Simon J. L., Warren, J. B., Siegrist, Theo, and Petrovic, C.. "Synthesis, crystal structure, and magnetism of {beta-Fe$_{1.00(2)}$Se$_{1.00(3)}$} single crystals". Phys. Rev. B . 83 p. 224502 (2011) download doi
Li, Shu, Tian, Peng, Steigerwald, Michael, Brus, Louis, Billinge, Simon J. L., Zimmerman, Paul, and Turro, Nicholas. "{HfO$_x$(OSiEt$_3$)$_{4-2x}$}: a highly soluble hafnia nanosponge". Chem. Mater. . (2011) download doi
Malavasi, Lorenzo, Artioli, Gianluca A., Kim, Hyunjeong, Maroni, Beatrice, Joseph, Boby, Ren, Yang, Proffen, Thomas, and Billinge, Simon J. L.. "Local structural investigation of {SmFeAsO$_{1-x}$F$_x$} high temperature superconductors". J. Phys: Condens. Mat. . 23 p. 272201 (2011) download doi
Redmond, Erin L., Setzler, Brian P., Masaheripour, Amir, Juh\'{a}s, Pavol, Billinge, Simon J. L., and Fuller, Thomas F.. "Surface energy of supported platinum nanoparticles". ACS Nano. . (2011) download doi
Schmidt, William, Leroi, George, Billinge, Simon, Lederman, Leon, Champagne, Audrey, Hake, Richard, Heron, Paula, McDermott, Lillian, Myers, Fred, Otto, Roland, Pasachoff, Jay, Pennypacker, Carl, and Williams, Paul. "Towards coherence in science instruction: A framework for science literacy". . 8 (2011) download doi
Tian, Peng, Zhang, Yanhua, Senevirathne, Keerthi, Brock, Stephanie L., Dixit, Ambesh, Lawes, Gavin, and Billinge, Simon J. L.. "Diverse structural and magnetic properties of differently prepared {MnAs} nanoparticles". ACS Nano. . 5 p. 2970-2978 (2011) download doi
Tian, Peng, and Billinge, Simon J. L.. "Testing different methods for estimating uncertainties on {Rietveld} refined parameters using {SrRietveld}". Z. Kristallogr. . 226 p. 898-904 (2011) download doi
Billinge, S. J. L., and Bo\v{z}in, E. S.. "Pair distribution function technique: principles and methods". Diffraction at the Nanoscale: Nanocrystals, Defective and Amorphous Materials. p. 97--106 Insubria, Como, Italy (2010) download
Billinge, Simon J. L., Dykhne, Timur, Juh\'{a}s, Pavol, Bo\v{z}in, Emil, Taylor, Ryan, Florence, Alastair J., and Shankland, Kenneth. "Characterisation of amorphous and nanocrystalline molecular materials by total scattering". CrystEngComm . 12 p. 1366--1368 (2010) download doi
Billinge, Simon J. L.. "Nanostructure in technicolor". Condensed Matter Physics Journal Club . (2010) download doi
Billinge, Simon J. L.. "The nanostructure problem". Physics . 3 p. 25 (2010) download doi
Blagojevic, V. A., Carlo, J. P., Brus, L. E., Steigerwald, M. L., Uemura, Y. J., Billinge, S. J. L., Zhou, W., Stephens, P., Aczel, A. A., and Luke, G. M.. "Magnetic phase transition in {V$_2$O$_3$} nanocrystals". Phys. Rev. B . 82 p. 094453 (2010) download doi
Bo\v{z}in, E. S., Juh\'{a}s, P., Zhou, W., Stone, M. B., Abernathy, D. L., Huq, A., and Billinge, S. J. L.. "Quantitative structure refinement from the {ARCS} chopper spectrometer". J. Phys.: Conf. Ser. . 251 p. 012080 (2010) download doi
Bo\v{z}in, Emil S., Malliakas, Christos D., Souvatzis, Petros, Proffen, Thomas, Spaldin, Nicola A., Kanatzidis, Mercouri G., and Billinge, Simon J. L.. "Entropically stabilized local dipole formation in lead chalcogenides". Science . 330 p. 1660 (2010) download doi
Evans, Paul, and Billinge, Simon J. L.. "Advances in scattering probes for materials". Bulletin of the Materials Research Society . (2010) download doi
Farrow, C. L., Ruan, C. -Y., and Billinge, S. J. L.. "Quantitative nanoparticle structures from electron crystallography data". Phys. Rev. B . 81 p. 124104 (2010) download doi
Simpson, Carrie A., Farrow, Christopher L., Tian, Peng, Billinge, Simon J. L., Huffman, Brian J., Harkness, Kellen M., and Cliffel, David E.. "Tiopronin gold nanoparticle precursor forms auriophilic ring tetramer". Inorg. Chem. . 49 p. 10858 -- 10866 (2010) download doi
Zheng, J. C., Frenkel, A. I., Wu, L., Hanson, J., Ku, W., Bo\v{z}in, E. S., Billinge, S. J. L., and Zhu, Y.. "Nanoscale disorder and local electronic properties of {CaCu$_3$Ti$_4$O$_{12}$}: An integrated study of electron, neutron and x-ray diffraction, x-ray absorption fine structure and first principles calculations". Phys. Rev. B . 81 p. 144203 (2010) download
Juh\'{a}s, P., Granlund, L., Gujarathi, S. R., Duxbury, P. M., and Billinge, S. J. L.. "Crystal structure solution from experimentally determined atomic pair distribution functions". J. Appl. Crystallogr. . 42 p. 623--629 Jun 2010 download doi
Billinge, Simon J. L.. "X-ray Specs: {3D} nano-scale resolution imaging with x-rays". Condensed Matter Physics Journal Club . (2009) download doi
Billinge, Simon, Smith, Greg, Ekkebus, Al, and Gaulin, Bruce. "International Conference on Neutron Scattering 2009 {(ICNS09)}". Neutron News . 20 (2009) download doi
Billinge, S. J. L.. "How do your crystals grow?". Nat. Phys. . 5 p. 13 -- 14 (2009) download doi
Bo\v{z}in, E. S., Juh\'{a}s, P., Zhou, W., Stone, M. B., Abernathy, D. L., Huq, A., and Billinge, S. J. L.. "Atomic pair distribution function analysis from the {ARCS} chopper spectrometer at the {S}pallation {N}eutron {S}ource". J. Appl. Crystallogr. . 42 p. 724-725 (2009) download
Farrow, C. L., and Billinge, S. J. L.. "Relationship between the atomic pair distribution function and small angle scattering: implications for modeling of nanoparticles". Acta Crystallogr. A . 65 p. 232--239 (2009) download doi
Greedan, J. E., Gout, Delphine, Lozano, A. D., Derahkshan, Shahab, Proffen, {Th.}, Kim, H-J., Bo\v{z}in, E. S., and Billinge, S. J. L.. "The Local and average structures of the spin-glass pyrochlore, {Y$_2$Mo$_2$O$_7$}, from neutron diffraction and neutron pair distribution function analysis". Phys. Rev. B . 79 p. 014427 (2009) download doi
Lin, H., Bo\v{z}in, E. S., Billinge, S. J. L., Androulakis, J., Lin, C. H., and Kanatzidis, M. G.. "Phase separation and nanostructuring in the thermoelectric material {PbTe$_{1-x}$S$_{x}$} studied using the atomic pair distribution function technique". Phys. Rev. B . 80 p. 045204 (2009) download doi
Billinge, S. J. L.. "Local structure from total scattering and atomic pair distribution function (PDF) analysis". Powder diffraction: theory and practice. p. 464 -- 493 Cambridge, UK (2008) download doi
Billinge, Simon J. L.. "Nanoparticle structure: going beyond pictures". Condensed Matter Physics Journal Club . (2008) download doi
Billinge, Simon J. L.. "Towards a {Humpty Dumpty} approach for solving the structure of individual nanoparticles". Condensed Matter Physics Journal Club . (2008) download doi
Billinge, Simon J. L.. "Nanoscale structural order from the atomic pair distribution function ({PDF}): There's plenty of room in the middle". J. Solid State Chem. . 181 p. 1695-1700 (2008) download doi
Bo\v{z}in, E. S., Sartbaeva, A., Zheng, H., Wells, S. A., Mitchell, J. F., Proffen, {Th. }, Thorpe, M. F., and Billinge, S. J. L.. "Structure of {CaMnO$_3$} in the range {$\bf 10K\le T\le 550K$} from neutron time-of-flight total scattering". J. Phys. Chem. Solids . 69 p. 2146 - 2150 (2008) download doi
Dapiaggi, Monica, Kim, HyunJeong, Bo\v{z}in, Emil S., Billinge, Simon J. L., and Artioli, Gilberto. "Study of the negative thermal expansion of cuprite-type structures by means of temperature-dependent pair distribution function analysis: Preliminary results". J. Phys. Chem. Solids . 69 p. 2182 - 2186 (2008) download doi
Juh\'{a}s, P., Granlund, L., Duxbury, P. M., Punch, W. F., and Billinge, S. J. L.. "The Liga algorithm for ab initio determination of nanostructure". Acta Crystallogr. A . 64 p. 631--640 (2008) download doi
Shatnawi, Moneeb T. M., Farrow, Christopher L., Chen, Ping, Boolchand, Punit, Sartbaeva, Asel, Thorpe, M. F., and Billinge, Simon J. L.. "Search for a structural response to the intermediate phase in {Ge$_x$Se$_{1-x}$} glasses". Phys. Rev. B . 77 p. 94134 (2008) download doi
Worhatch, R. J., Kim, H. J., Swainson, I. P., Yonkeu, A. L., and Billinge, S. J. L.. "Study of local structure in selected cubic organic-inorganic perovskites". Chem. Mater. . 20 p. 1272-1277 (2008) download doi
Gualtieri, A. F., Ferrari, S., Leoni, M., Grathoff, G., Hugo, R., Shatnawi, M., Paglia, G., and Billinge, S.. "Structural characterization of the clay mineral illite-{1M}". J. Appl. Crystallogr. . 41 p. 402--415 Apr 2008 download doi
Billinge, Simon J. L.. "Structure solution of real materials: charge flipping can help". Condensed Matter Physics Journal Club . (2007) download doi
Billinge, S. J. L., and Levin, I.. "The problem with determining atomic structure at the nanoscale". Science . 316 p. 561--565 (2007) download doi
Billinge, S. J. L.. "Nanostructure studied using the atomic pair distribution function". Z. Kristallogr. Suppl. . 26 p. 17-26 (2007) download doi
Bo\v{z}in, E. S., Schmidt, M., {DeConinck}, A. J., Paglia, G., Mitchell, J. F., Chatterji, T., Radaelli, P. G., Proffen, {Th. }, and Billinge, S. J. L.. "Understanding the insulating phase in {CMR} manganites: Shortening of the {J}ahn-{T}eller long-bond across the phase diagram of {La$_{1-x}$Ca$_{x}$MnO$_{3}$}". Phys. Rev. Lett. . 98 p. 137203 (2007) download doi
Bo\v{z}in, E. S., Qiu, X., Worhatch, R. J., Paglia, G., Schmidt, M., Radaelli, P. G., Mitchell, J. F., Chatterji, T., Proffen, Th., and Billinge, S. J. L.. "Utilizing total scattering to study the {J}ahn-{T}eller transition in {La$_{1-x}$Ca$_{x}$MnO$_{3}$}". Z. Kristallogr. Suppl. . 26 p. 429-434 (2007) download doi
Campi, G., Proffen, {Th. }, Qiu, X., Bo\v{z}in, E. S., Billinge, S. J. L., Agrestini, S., Saini, N. L., and Bianconi, A.. "Local lattice dynamics in the {Mg$_{0.5}$Al$_{0.5}$B$_2$} superconductor". J. Supercond. Novel Magn. . 20 p. 505--510 (2007) download doi
Derakhshan, Shahab, Assoud, Abdeljalil, Kleinke, Katja M., Khaire, Trupti, Masadeh, Ahmad S., Billinge, Simon J. L., and Kleinke, Holger. "Square net distortion engineering in the ternary variants of titanium antimonide, Ti$_{2-\delta}$M$_{\delta}$Sb (M=Zr, Hf)". Intermetallics . 15 p. 1071--1077 (2007) download doi
Farrow, C. L., Juh\'{a}s, P., Liu, Jiwu, Bryndin, D., Bo\v{z}in, E. S., Bloch, J., Proffen, Th., and Billinge, S. J. L.. "{PDFfit2} and {PDFgui}: Computer programs for studying nanostructure in crystals". J. Phys: Condens. Mat. . 19 p. 335219 (2007) download doi
Inam, F., Shatnawi, Moneeb T., Tafen, D., Billinge, S. J. L., Chen, P., and Drabold, D. A.. "An intermediate phase in Ge$_x$Se$_{1-x}$ glasses: experiment and simulation". J. Phys: Condens. Mat. . 19 p. 455206 (2007) download doi
Kim, H. J., Bo\v{z}in, E. S., Haile, S. M., Snyder, G. J., and Billinge, S. J. L.. "Presence of nano-scale {$\alpha$-structural} domains in the phonon-glass thermoelectric material {$\beta$-Zn$_{4}$Sb$_{3}$}". Phys. Rev. B . 75 p. 134103 (2007) download
Levashov, Valentin A., Billinge, S. J. L., and Thorpe, M. F.. "Quantum correction to the pair distribution function". J. Comput. Chem. . 28 p. 1865--1882 (2007) download doi
Malavasi, L., Billinge, S. J. L., Kim, H. J., Proffen, Th., Tealdi, C., and Flor, G.. "Nature of the monoclinic to cubic phase transition in the fast oxygen ion conductor {La$_{2}$Mo$_{2}$O$_{9}$ (LAMOX)}". J. Am. Chem. Soc. . 129 p. 6903-6907 (2007) download
Masadeh, A. S., Bo\v{z}in, E. S., Farrow, C. L., Paglia, G., Juh\'{a}s, P., Karkamkar, A., Kanatzidis, M. G., and Billinge, S. J. L.. "Quantitative size-dependent structure and strain determination of {CdSe} nanoparticles using atomic pair distribution function analysis". Phys. Rev. B . 76 p. 115413 (2007) download doi
Sartbaeva, A., Wells, S. A., Thorpe, M. F., Bo\v{z}in, E. S., and Billinge, S. J. L.. "Quadrupolar Ordering in {LaMnO$_3$} Revealed from Scattering Data and Geometric Modeling". Phys. Rev. Lett. . 99 p. 155503 (2007) download doi
Shatnawi, Mouath, Paglia, Gianluca, Dye, James L., Cram, Kevin D., Lefenfeld, Michael, and Billinge, Simon J. L.. "Structures of alkali metals in silica gel nanopores: new materials for chemical reductions and hydrogen production". J. Am. Chem. Soc. . 129 p. 1386-1392 (2007) download doi
Yavas, Hasan, Alp, E. Ercan, Sinn, Harald, Alatas, Ahmet, Said, Ayman, Shvyd'ko, Yuri, Toellner, Thomas, Khachatryan, Ruben, Billinge, Simon J. L., Hasan, M. Zahid, and Sturhahn, Wolfgang. "Sapphire analyzers for high-resolution x-ray spectroscopy". Nucl. Instrum. Methods A . 582 p. 149-151 (2007) download doi
Billinge, S. J. L.. "Structure Determination and Phase Analysis using Neutron Diffraction". JOM-J. Min. Met. Mat. S. . 58 p. 47--51 (2006) download
Billinge, S. J. L., Rajan, K., and Sinnott, S. B.. "From Cyberinfrastructure to Cyberdiscovery in Materials Science: Enhancing outcomes in materials research, education and outreach". . (2006) download
Bo\v{z}in, E. S., Qiu, X., Schmidt, M., Paglia, G., Mitchell, J. F., Radaelli, P. G., Proffen, {Th. }, and Billinge, S. J. L.. "Local structural aspects of the orthorhombic to pseudo-cubic phase transformation in {La$_{1-x}$Ca$_{x}$MnO$_{3}$}". Physica B . 385-386 p. 110-112 (2006) download
Campi, G., Cappelluti, E., Proffen, {Th. }, Qiu, X., Bo\v{z}in, E. S., Billinge, S. J. L., Agrestini, S., Saini, N. L., and Bianconi, A.. "Study of temperature dependent atomic correlations in {MgB$_2$}". Eur. Phys. J. B . 52 p. 15--21 (2006) download doi
Juh\'{a}s, P., Cherba, D. M., Duxbury, P. M., Punch, W. F., and Billinge, S. J. L.. "Ab initio determination of solid-state nanostructure". Nature . 440 p. 655--658 (2006) download doi
Kim, H. J., Malliakas, C. D., Tomic, A., Tessmer, S. H., Kanatzidis, M. G., and Billinge, S. J. L.. "Local atomic structure and discommensurations in the charge density wave of {CeTe$_{3}$}". Phys. Rev. Lett. . 96 p. 226401 (2006) download
Paglia, G., Bo\v{z}in, E. S., Vengust, D., Mihailovic, D., and Billinge, S. J. L.. "Accurate structure determination of {Mo$_{6}$S$_{y}$I$_{z}$} nanowires from PDF analysis". Chem. Mater. . 18 p. 100--106 (2006) download doi
Paglia, G., Bo\v{z}in, E. S., and Billinge, S. J. L.. "Fine-Scale Nanostructure in $\gamma$-Al$_2$O$_3$". Chem. Mater. . 18 p. 3242-3248 (2006) download doi
Sartbaeva, A., Wells, S. A., Thorpe, M. F., Bozin, E. S., and Billinge, S. J. L.. "Geometric Simulation of Perovskite Frameworks with Jahn-Teller Distortions: Applications to the Cubic Manganites". Phys. Rev. Lett. . 97 p. 065501 (2006) download doi
Billinge, Simon J. L., McKimmey, Emily J., Shatnawi, Mouath, Kim, Hyun Jeong, Petkov, Valeri, Wermeille, Didier, and Pinnavaia, Thomas J.. "Mercury Binding Sites in Thiol-Functionalized Mesostructured Silica". J. Am. Chem. Soc. . 127 p. 8492-8498 (2005) download doi
Bo\v{z}in, E. S., and Billinge, S. J. L.. "Nominal doping and partition of doped holes between planar and apical orbitals in La$_{2-x}$Sr$_{x}$CuO$_{4}$". Phys. Rev. B . 72 p. 174427 (2005) download doi
Br\"{u}hne, S., Uhrig, E., Gross, C., Assmus, W., Masadeh, A. S., and Billinge, S. J. L.. "The local atomic quasicrystal structure of the icosahedral {Mg$_{25}$Y$_{11}$Zn$_{64}$} alloy". J. Phys: Condens. Mat. . 17 p. 1561-1572 (2005) download
Br\"{u}hne, S., Uhrig, E., Luther, K. -D., Assmus, W., Brunelli, M., Masadeh, A. S., and Billinge, S. J. L.. "PDF from X-ray powder diffraction for nanometer-scale atomic structure analysis of quasicrystalline alloys". Z. Kristallogr. . 220 p. 962-967 (2005) download
Levashov, V. A., Billinge, S. J. L., and Thorpe, M. F.. "Density fluctuations and the pair distribution function". Phys. Rev. B . 72 p. 024111 (2005) download
Lin, He, Bo\v{z}in, E. S., Billinge, S. J. L., Quarez, Eric, and Kanatzidis, M. G.. "Nanoscale clusters in the high performance thermoelectric {AgPb$_m$SbTe$_{m+2}$}". Phys. Rev. B . 72 p. 174113 (2005) download
Malliakas, C., Billinge, S. J. L., Kim, H. -J., and Kanatzidis, M. G.. "Square nets of tellurium: Rare-earth dependent variation in the charge-density wave of {RETe$_{3}$} ({RE}= rare earth element)". J. Am. Chem. Soc. . 127 p. 6510-6511 (2005) download
Qiu, Xiangyun, Proffen, {Th. }, Mitchell, J. F., and Billinge, S. J. L.. "Orbital correlations in the pseudocubic {$O$} and rhombohedral {$R$}-phases of {LaMnO$_{3}$}". Phys. Rev. Lett. . 94 p. 177203 (2005) download
Vensky, S., Kienle, L., Dinnebier, R. E., Masadeh, A. S., Billinge, S. J. L., and Jansen, M.. "The real structure of {Na$_{3}$BiO$_{4}$} by electron microscopy, {HR-XRD} and {PDF} analysis". Z. Kristallogr. . 220 p. 231-244 (2005) download
Cherba, David, Punch, William, Duxbury, Phil, Billinge, Simon J. L., and Juh\'{a}s, Pavol. "Conformation of an Ideal Bucky Ball Molecule by Genetic Algorithm and Geometric Constraint from Pair Distance Data". {GECCO-2005}, Genetic and Evolutionary Computation Conference Proceedings. New York Jun 2005 download
Billinge, S. J. L., and Kanatzidis, M. G.. "Beyond crystallography: the study of disorder, nanocrystallinity and crystallographically challenged materials". Chem. Commun. . 7 p. 749--760 (2004) download doi
Billinge, S. J. L.. "The atomic pair distribution function: past and present". Z. Kristallogr. . 219 p. 117-121 (2004) download doi
Bo\v{z}in, E. S., Petkov, V., Barnes, P. W., Woodward, P. M., Vogt, T., Mahanti, S. D., and Billinge, S. J. L.. "Temperature dependent total scattering structural study of CaCu$_{3}$Ti$_{4}$O$_{12}$". J. Phys: Condens. Mat. . 16 p. S5091-S5102 (2004) download
Chupas, P. J., Chaudhuri, S., Hanson, J. C., Qiu, X., Lee, P. L., Shastri, S. D., Billinge, S. J. L., and Grey, C. P.. "Probing local and long-range structure simultaneously: an in-situ study of the high-temperature phase transition of $\alpha$-AlF$_{3}$". J. Am. Chem. Soc. . 126 p. 4756-4757 (2004) download doi
Derakhshan, Shahab, Assoud, Abdeljalil, Dashjav, Enkhtsetseg, Qiu, Xiangyun, Billinge, Simon J. L., and Kleinke, Holger. "Planar nets of Ti atoms comprising squares and rhombs in the new binary antimonide Ti$_2$Sb". J. Am. Chem. Soc. . 126 p. 8295--8302 (2004) download
Trikalitis, Pantelis N., Ding, Nan, Malliakas, Chris, Billinge, Simon J. L., and Kanatzidis, Mercouri G.. "Mesostructured Selenides with Cubic {MCM-48} Type Symmetry: Large Framework Elasticity and Uncommon Resiliency to Strong Acids". J. Am. Chem. Soc. . 126 p. 15326-15327 (2004) download
Qiu, Xiangyun, Thompson, Jeroen W., and Billinge, Simon J. L.. "{PDFgetX2}: a {GUI} driven program to obtain the pair distribution function from {X-ray} powder diffraction data". J. Appl. Crystallogr. . 37 p. 678 (2004) download
Qiu, Xiangyun, Bo\v{z}in, Emil S., Juh\'{a}s, Pavol, Proffen, Thomas, and Billinge, Simon J. L.. "Reciprocal space instrumental effects on the real space neutron atomic pair distribution function". J. Appl. Crystallogr. . 37 p. 110--116 (2004) download
Qiu, X., Billinge, S. J. L., Kmety, C. R., and Mitchell, J. F.. "Evidence for nano-scale inhomogeneities in bilayer manganites in the {Mn$^{4+}$} rich region: $0.54 \leq x \leq 0.80$". J. Phys. Chem. Solids . 65 p. 1423--1429 (2004) download
Schmidt, M., Radaelli, P. G., Gutmann, M. J., Billinge, S. J. L., Hur, N., and Cheong, S. -W.. "Temperature-induced barium de-trapping from a double-well potential in Ba$_{6}$Ge$_{25}$". J. Phys: Condens. Mat. . 16 p. 7287-7302 (2004) download
Toby, B. H., and Billinge, S. J. L.. "Determination of standard uncertainties in fits to pair distribution functions". Acta Crystallogr. A . 60 p. 315-317 (2004) download
Billinge, S. J. L.. "Strain, nano-phase separation, multi-scale structures and function of advanced materials". Intrinsic Multiscale Structure and Dynamics of Complex Electronic Oxides. p. 25 - 40 Singapore (2003) download doi
Chupas, Peter J., Qiu, Xiangyun, Hanson, J. C., Lee, P. L., Grey, Clare P., and Billinge, Simon J. L.. "Rapid acquisition pair distribution function analysis ({RA-PDF})". J. Appl. Crystallogr. . 36 p. 1342--1347 (2003) download doi
Egami, T., and Billinge, S. J. L.. "Underneath the Bragg peaks: structural analysis of complex materials". . Oxford, England (2003) download
Billinge, S. J. L., Gutmann, M., and Bo\v{z}in, E. S.. "Structural response to local charge order in underdoped but superconducting La$_{2-x}$(Sr,Ba)$_{x}$CuO$_{4}$". Int. J. Mod. Phys. B . 17 p. 3640 (2003) download doi
Jeong, I. K., Heffner, R. H., Graf, M. J., and Billinge, S. J. L.. "Lattice dynamics and correlated atomic motion from the atomic pair distribution function". Phys. Rev. B . 67 p. 104301 (2003) download
Peterson, P. F., Bo\v{z}in, E. S., Proffen, {Th. }, and Billinge, S. J. L.. "Improved measures of quality for atomic pair distribution functions". J. Appl. Crystallogr. . 36 p. 53 (2003) download doi
Proffen, {Th. }, Billinge, S. J. L., Egami, T., and Louca, D.. "Structural analysis of complex materials using the atomic pair distribution function - a practical guide". Z. Kristallogr. . 218 p. 132--143 (2003) download
Chupas, Peter J., Grey, Clare P., Hanson, Jonathan C., Kim, Jae-Yong, Rodriguez, Jose, Qiu, Xiangyun, Billinge, Simon J. L., and Lee, Peter L.. "In-situ time resolved powder diffraction studies in heterogenous catalysis; coupling the study of long range and local structural changes". Commission on Powder Diffraction Newsletter, International Union of Crystallography . p. 24--25 Jun 2003
Billinge, S. J. L., and Duxbury, P. M.. "Structural compliance, misfit strain and stripe nanostructures in cuprate superconductors; implications and experimental observations". Int. J. Mod. Phys. B . 16 p. 1697 (2002) download
Billinge, S. J. L., and Duxbury, P. M.. "Structural compliance, misfit strain and stripe nanostructures in cuprate superconductors". Phys. Rev. B . 66 p. 064529 (2002) download doi
Billinge, S. J. L.. "Complex materials: beyond crystallography". Z. Kristallogr. . 217 p. 282 (2002) download doi
Campbell, B. J., Billinge, S. J. L., Lynn, J. W., Osborn, R., and Sinha, S. K.. "The structure of {J}ahn-{T}eller polarons in the colossal magnetoresistive manganites". From semiconductors to proteins: beyond the average structure. p. 183 New York (2002) download
Gutmann, M. G., Bo\v{z}in, E. S., Billinge, S. J. L., Babushkina, N. A., Belova, L. M., Kaul, A. R., and Gorbenko, O. Yu. "Temperature evolution of the local atomic structure in oxygen isotope substituted Pr$_{0.525}$La$_{0.175}$Ca$_{0.3}$MnO$_{3}$". Appl. Phys. A . 74 p. 892 (2002) download doi
Pauly, T. R., Petkov, V., Liu, Y., Billinge, S. J. L., and Pinnavaia, T. J.. "Role of framework sodium versus local framework structure in determining the hydrothermal stability of MCM-41 mesostructures". J. Am. Chem. Soc. . 124 p. 99-105 (2002) download
Petkov, V., and Billinge, S. J. L.. "From crystals to nanocrystals: semiconductors and beyond". From semiconductors to proteins: beyond the average structure. p. 153 New York (2002) download
Petkov, V., Trikalitis, P. N., Bozin, E. S., Billinge, S. J. L., Vogt, T., and Kanatzidis, M. G.. "Structure of {V$_{2}$O$_{5}$.nH$_{2}$O} xerogel solved by the atomic pair distribution function technique". J. Am. Chem. Soc. . 124 p. 10157 (2002) download
Petkov, V., Billinge, S. J. L., Larson, P., Mahanti, S. D., Vogt, T., Rangan, K. K., and Kanatzidis, M. G.. "Structure of nanocrystalline materials using atomic pair distribution function analysis: study of {LiMoS$_{2}$}". Phys. Rev. B . 65 p. 092105 (2002) download
Petkov, V., Billinge, S. J. L., Vogt, T., Ichimura, A. S., and Dye, J. L.. "Structure of intercalated {Cs} in zeolite {ITQ-4}: an array of metal ions and electrons confined in a {pseudo-1D} nanoporous host". Phys. Rev. Lett. . 89 p. 075502 (2002) download
Proffen, {Th. }, Egami, T., Billinge, S. J. L., Cheetham, A. K., Louca, D., and Parise, J. B.. "Building a high resolution total scattering powder diffractometer - upgrade of {NPD} at {MLNSC}". Appl. Phys. A . 74 p. s163--s165 (2002) download
Proffen, {Th. }, and Billinge, S. J. L.. "Probing the local structure of doped manganites using the atomic pair distribution function". Appl. Phys. A . 74 p. 1770 (2002) download
Proffen, {Th. }, Petkov, V., Billinge, S. J. L., and Vogt, T.. "Chemical short range order obtained from the atomic pair distribution function". Z. Kristallogr. . 217 p. 47 (2002) download
Sheptyakov, D. V., Abakumov, A. M., Antipov, E. V., Balagurov, A. M., Billinge, S. J. L., Fischer, P., Keller, L., Lobanov, M. V., Pavlyuk, B. Ph., Pomjakushin, V. Yu., and Rozova, M. G.. "Crystal and magnetic structures of new layered oxides A$_{2}$GaMnO$_{5+y}$ (A=Ca, Sr)". Appl. Phys. A . 74 p. 1734 (2002) download
Thorpe, M. F., Levashov, V. A., Lei, M., and Billinge, S. J. L.. "Notes on the analysis of data for pair distribution functions". From semiconductors to proteins: beyond the average structure. p. 105--128 New York (2002) download
Pomjakushin, V. Yu., Balagurov, A. M., Elzhov, T. V., Sheptyakov, D. V., Fischer, P., Khomskii, D. I., Yushankhai, V. Yu., Abakumov, A. M., Rozova, M. G., Antipov, E. V., Lobanov, M. V., and Billinge, S. J. L.. "Atomic and magnetic structures, disorder effects and unconventional superexchange interactions in A$_{2}$MnGaO$_{5+\delta}$ (A=Sr,Ca) oxides with layered brownmillerite-type structure". Phys. Rev. B . 66 p. 184412 (2002) download
Jeong, {I. -K. }, Thompson, J., Turner, A. M. P., and Billinge, S. J. L.. "{PDFgetX}: a program for determining the atomic pair distribution function from {X-ray} powder diffraction data". J. Appl. Crystallogr. . 34 p. 536 (2001) download doi
Jeong, {I. -K. }, Mohiuddin-Jacobs, F., Petkov, V., Billinge, S. J. L., and Kycia, S.. "Local structure study of {In$_{x}$Ga$_{1-x}$As} semiconductor alloys using high energy synchrotron {X-ray} diffraction". Phys. Rev. B . 63 p. 205202 (2001) download doi
Patschke, R., Breshears, J. D., Brazis, P., Kannewurf, C. R., Billinge, S. J. L., and Kanatzidis, M. G.. "Cu$_{x}$UTe$_{3}$: Stabilization of UTe$_{3}$ in the ZrSe$_{3}$ Structure Type via Copper Insertion. The Artifact of Te-Te Chains and Evidence for Distortions Due to Long Range Modulations ". J. Am. Chem. Soc. . 123 p. 4755 (2001) download doi
Petkov, V., Kanatzidis, M. G., Vogt, T., and Billinge, S. J. L.. "Structure of crystallographically challenged materials by profile analysis of atomic pair distribution functions: study of {LiMoS$_{2}$} and mesostructured {MnGe$_{4}$S$_{10}$}". Mater. Res. Soc. Symp. Proc. . 678 p. 151 (2001) download
Petkov, V., and Billinge, S. J. L.. "Local structure of random {In$_{x}$Ga$_{1-x}$As} alloys by full-profile fitting of atomic pair distribution functions". Physica B . 305 p. 83 (2001) download
Proffen, {Th. }, Neder, R. B., and Billinge, S. J. L.. "Teaching diffraction using computer simulations over the internet". J. Appl. Crystallogr. . 34 p. 767 (2001) download
Peterson, P. F., Proffen, {Th. }, Jeong, {I. -K. }, Billinge, S. J. L., Choi, K.-S., Kanatzidis, M. G., and Radaelli, P. G.. "Local atomic strain in {ZnSe$_{1-x}$Te$_{x}$} from high real space resolution neutron pair distribution function measurements". Phys. Rev. B . 63 p. 165211 Apr 2001 download doi
Billinge, S. J. L., Petkov, V., and Proffen, {Th.}. "Structure on different length scales from powder diffraction: the real-space pair distribution function (PDF) technique". Commission on Powder Diffraction of the International Union of Crystallography, Newsletter number 24 . (2000) download
Billinge, S. J. L., Bo\v{z}in, E. S., Gutmann, M., and Takagi, H.. "Microscopic charge inhomogeneities in underdoped La$_{2-x}$Sr$_{x}$CuO$_{4}$: local structural evidence". J. Supercond. . 13 p. 713 (2000) download
Billinge, S. J. L., Gutmann, M., and Bozin, E. S.. "Local structure as a probe of stripes and its relation to T$^*$". Physica C . 341-348 p. 1795 (2000) download doi
Billinge, S. J. L., Proffen, {Th. }, Petkov, V., Sarrao, J. L., and Kycia, S.. "Evidence for charge localization in the ferromagnetic phase of {La$_{1-x}$Ca$_{x}$MnO$_{3}$} from high real-space-resolution {X-ray} diffraction". Phys. Rev. B . 62 p. 1203 (2000) download
Billinge, S. J. L., DiFrancesco, R. G., Hundley, M. F., Thompson, J. D., and Kwei, G. H.. "Competition between charge localization and delocalization in La$_{0.5}$Ca$_{0.5}$MnO$_{3}$". Phys. Rev. Lett. . (2000) download
Bo\v{z}in, E. S., Billinge, S. J. L., Kwei, G. H., and Takagi, H.. "Local structural evidence for inhomogeneous charge distribution in CuO$_{2}$ planes of superconducting La$_{2-x}$Sr$_{x}$CuO$_{4}$". Physica C . 341-348 p. 1793 (2000) download
Bo\v{z}in, E. S., Kwei, G. H., Takagi, H., and Billinge, S. J. L.. "Neutron diffraction evidence of microscopic charge inhomogeneities in the {CuO$_{2}$} plane of superconducting {La$_{2-x}$Sr$_{x}$CuO$_{4}$} ($ 0\le x\le 0.30)$". Phys. Rev. Lett. . 84 p. 5856--5859 (2000) download doi
Gutmann, M., Billinge, S. J. L., Brosha, E., and Kwei, G. H.. "Local structural evidence for charge inhomogeneities in the CuO$_{2}$ planes of YBa$_{2}$Cu$_{3}$O$_{6+x}$ (x=0.25, 0.45, 0.65, 0.94)". Physica C . 341-348 p. 2143 (2000) download doi
Gutmann, M., Billinge, S. J. L., Brosha, E. L., and Kwei, G. H.. "Possible charge inhomogeneities in the CuO$_{2}$ planes of YBa$_{2}$Cu$_{3}$O$_{6+x}$ (x=0.25, 0.45, 0.65, 0.94) from pulsed neutron diffraction". Phys. Rev. B . 61 p. 11762 (2000) download doi
Petkov, V., Billinge, S. J. L., Heising, J., and Kanatzidis, M. G.. "Application of atomic pair distribution function analysis to materials with intrinsic disorder. Three-dimensional structure of exfoliated-restacked {WS$_{2}$}: not just a random turbostratic assembly of layers". J. Am. Chem. Soc. . 122 p. 11571 (2000) download
Petkov, V., Jeong, {I-K. }, Mohiuddin-Jacobs, F., Proffen, {Th. }, and Billinge, S. J. L.. "Local structure of {In$_{0.5}$Ga$_{0.5}$As} from joint high-resolution and differential pair distribution function analysis". J. Appl. Phys. . 88 p. 665 (2000) download
Petkov, V., Billinge, S. J. L., Shastri, S. D., and Himmel, B.. "High-resolution atomic distribution functions of disordered materials by high-energy X-ray diffraction". J. Non-Crystalline Solids . 293-295 p. 726 (2000) download
Petkov, V., Billinge, S. J. L., Heising, J., Kanatzidis, M. G., Shastri, S. D., and Kycia, S.. "High real-space resolution structure of materials by high-energy X-ray diffraction". Mater. Res. Soc. Symp. Proc. . 590 p. 151 (2000) download
Petkov, V., Billinge, S. J. L., Shastri, S. D., and Himmel, B.. "Polyhedral units and network connectivity in calcium aluminosilicate glasses from high energy X-ray diffraction". Phys. Rev. Lett. . 85 p. 3436 (2000) download
Wachhold, M., Rangan, K. Kasthuri, Billinge, S. J. L., Petkov, V., Heising, J., and Kanatzidis, M. G.. "Mesostructured non-oxidic solids with adjustable worm-hole shaped pores: M-Ge-Q (Q=S, Se) frameworks based on tetrahedral [Ge$_{4}$Q$_{10}$]$^{4-}$ clusters". Advanced Mater. . 12 p. 85 (2000) download
Wachhold, M., Rangan, K. K., Lei, M., Thorpe, M. F., Billinge, S. J. L., Petkov, V., Heising, J., and Kanatzidis, M. G.. "Mesostructured metal germanium sulphide and selenide materials based on the tetrahedral [Ge$_{4}$S$_{10}$]$^{4-}$ and [Ge$_{4}$Se$_{10}$]$^{4-}$ units: Surfactant templated three-dimensional disordered frameworks perforated with worm-holes". J. Solid State Chem. . 152 p. 21 (2000) download
Peterson, P. F., Gutmann, M, Proffen, {Th.}, and Billinge, S. J. L.. "{PDFgetN:} a user-friendly program to extract the total scattering structure function and the pair distribution function from neutron powder diffraction data". J. Appl. Crystallogr. . 33 p. 1192-1192 Aug 2000 download doi
Acharya, M., Strano, M. S., Matthews, J. P., Billinge, S. J. L., Petkov, V., Subramoney, S., and Foley, H. C.. "Simulation of nanoporous carbons: a chemically constrained structure". Philos. Mag. B . 79 p. 1499 (1999) download
Bardeau, J. F., Eberhardt, A. S., Scott, B., Billinge, S. J. L., Kycia, S., Egami, T., and Swanson, B. I.. "Recent structural studies of {PtI}". Synthetic Metals . 103 p. 2596 (1999) download
Billinge, S. J. L.. "Polarons in manganites: now you see them, now you don't". Physics of Manganites. p. 201 New York (1999) download
Billinge, S. J. L., Petkov, V., Proffen, {Th. }, Kwei, G. H., Sarrao, J. L., Shastri, S. D., and Kycia, S.. "Charge inhomogeneities in the colossal magnetoresistant manganites from the local atomic structure". Mater. Res. Soc. Symp. Proc. Magnetoresistive Oxides and Related Materials. 602 p. 177 (1999) download doi
Bo\v{z}in, E. S., Billinge, S. J. L., Kwei, G. H., and Takagi, H.. "Charge-stripe ordering from local octahedral tilts: underdoped and superconducting La$_{2-x}$Sr$_{x}$CuO$_{4}$ ($\bf 0\leq x\leq 0.3$)". Phys. Rev. B . 59 p. 4445 (1999) download doi
Jeong, {I. -K. }, Proffen, {Th.}, Mohiuddin-Jacobs, F., and Billinge, S. J. L.. "Measuring correlated atomic motion using X-ray diffraction". J. Phys. Chem. A . 103 p. 921--924 (1999) download doi
Pauly, Thomas R., Liu, Yu, Pinnavaia, Thomas J., Billinge, Simon J. L., and Rieker, Thomas P.. "Textural mesoporosity and the catalytic activity of mesoporous molecular sieves with wormhole framework structures". J. Am. Chem. Soc. . 38 p. 8835 (1999) download
Petkov, V., DiFrancesco, R. G., Billinge, S. J. L., Acharya, M., and Foley, H. C.. "Local structure of nanoporous carbons". Philos. Mag. B . 79 p. 1519 (1999) download
Petkov, V., Jeong, {I. -K. }, Chung, J. S., Thorpe, M. F., Kycia, S., and Billinge, S. J. L.. "High real-space resolution measurement of the local structure of {Ga$_{1-x}$In$_{x}$As} using {X-ray} diffraction". Phys. Rev. Lett. . 83 p. 4089--4092 (1999) download
Proffen, {Th. }, and Billinge, S. J. L.. "{PDFFIT}, a program for full profile structural refinement of the atomic pair distribution function". J. Appl. Crystallogr. . 32 p. 572--575 (1999) download doi
Proffen, {Th. }, DiFrancesco, R. G., Billinge, S. J. L., Brosha, E. L., and Kwei, G. H.. "Measurement of the local {Jahn-Teller} distortion in {LaMnO$_{3.006}$}". Phys. Rev. B . 60 p. 9973 (1999) download
Rangan, K. Kasthuri, Billinge, Simon J. L., Petkov, Valeri, Heising, Joy, and Kanatzidis, Mercouri G.. "Aqueous Mediated Synthesis of Mesostructured Manganese Germanium Sulfide with Hexagonal Order". Chem. Mater . 11 p. 2629 (1999) download
Billinge, S. J. L.. "Real-space {Rietveld}: full profile structure refinement of the atomic pair distribution function". Local Structure from Diffraction. p. 137 New York (1998) download
Bo\v{z}in, E. S., Billinge, S. J. L., and Kwei, G. H.. "Reexamination of the second order structural phase transition in La$_{2-x}$A$_{x}$CuO$_{4}$ (A=Ba,Sr)". Physica B . 241-243 p. 795 (1998) download
Bo\v{z}in, E. S., and Billinge, S. J. L.. "Understanding the role of the local structure in the second order structural phase transition of La$_{2-x}$A$_{x}$CuO$_{4}$ (A=Ba,Sr)". Solid State Phenomena . 61-62 p. 271 (1998) download
Choi, K. S., Patschke, R., Billinge, S. J. L., Waner, M. J., Dantus, M., and Kanatzidis, M. G.. "Charge density wave caused by reducing ThSe$_{3}$ by on electron. Superstructure and short-range order in ATh$_{2}$Se$_{6}$ (A=K, Rb) studied by X-ray diffraction, electron diffraction and diffuse scattering". J. Am. Chem. Soc. . 120 p. 10706 (1998) download
DiFrancesco, R. G., Billinge, S. J. L., Kwei, G. H., Neumeier, J. J., and Thompson, J. D.. "Local structure and polaron formation in {La$_{1-x}$Ca$_{x}$MnO$_{3}$}". Physica B . 241-243 p. 421 (1998) download
Kwei, G. H., Louca, D., Billinge, S. J. L., and Rosenfeld, H. D.. "Recent ``Local'' structural studies: Metallic Alloys, Superconductors and Proteins". Local Structure from Diffraction. p. 323 New York (1998) download
Thorpe, M. F., Chung, J. S., Billinge, S. J. L., and Mohiuddin-Jacobs, F.. "Advances in pair distribution profile fitting in alloys". Local Structure from Diffraction. p. 157 New York (1998) download
Wilkinson, A. P., Xu, J., Pattanaik, S., and Billinge, S. J. L.. "Neutron scattering studies of compositional heterogeneity in sol-gel processed PZT (PbZr$_{0.5}$Ti$_{0.5}$)O$_{3}$". Chem. Mater. . 10 p. 3611 (1998) download
Billinge, S. J. L.. "Electronic Oxides: Properties and applications". CFMR . (1997) download
Egami, T., Billinge, S. J. L., Kycia, S., Dmowski, W., and Eberhardt, A. S.. "Information stored in high Q-space: role of high energy scattering". AIP Conf. Series . 417 p. 209 (1997) download doi
Kwei, G. H., Argyriou, D. N., Billinge, S. J. L., Lawson, A. C., Neumeier, J. J., Ramirez, A. P., Subramanian, M. A., and Thompson, J. D.. "Lattice effects in perovskite and pyrochlore {CMR} materials". Mat. Res. Soc. Symp. Proc. . 475 p. 533 (1997) download doi
Billinge, S. J. L.. "The structure of real materials using X-ray and neutron scattering". Current Opinion in Solid State and Mater. Sci. . 1 p. 477 (1996) download
Billinge, S. J. L., and Kwei, G. H.. "Probing the short-range order and dynamics of phase transition using neutron powder diffraction". J. Phys. Chem. Solids . 57 p. 1457 (1996) download
Billinge, S. J. L., DiFrancesco, R. G., Kwei, G. H., Neumeier, J. J., and Thompson, J. D.. "Direct observation of lattice polaron formation in the local structure of {La$_{1-x}$Ca$_{x}$MnO$_{3}$}". Phys. Rev. Lett. . 77 p. 715--718 (1996) download doi
Egami, T., and Billinge, S. J. L.. "Lattice Effects in high-{T$_{c}$} superconductors". Physical properties of high-temperature superconductors V. p. 265-373 Singapore (1996) download
Kane, M. S., Goellner, J. F., Foley, H. C., DiFrancesco, R. G., Billinge, S. J. L., and Allard, L. F.. "Symmetry breaking in nanostructure development of carbogenic molecular sieves: effects of morphological pattern formation on oxygen and nitrogen transport". Chem. Mater. . 8 p. 2159 (1996) download
Billinge, S. J. L., and Kwei, G. H.. "Determination of the Local Atomic Structure of La$_{2-x}$(Sr,Ba)$_{x}$CuO$_{4}$ Materials From Neutron Powder Diffraction Data". Mater. Res. Soc. Proc. Neutron Scattering for Materials Science II. 376 p. 523 (1995) download
Kwei, G. H., Billinge, S. J. L., Cheong, S. -W., and Saxton, J. G.. "Pair-distribution functions of ferroelectric perovskites: direct observation of structural gound-states ". Ferroelectrics . 164 p. 57 (1995) download
Billinge, S. J. L., Kwei, G. H., and Thompson, J. D.. "Experimental evidence for lattice effects in high temperature superconductors". Strongly Correlated Electronic Materials. New York (1994) download
Billinge, S. J. L., Kwei, G. H., and Takagi, H.. "Local Structure and Superconductivity in La$_{2-x}$(Sr,Ba)$_{x}$CuO$_{4}$ for x = 0.125 and x = 0.15". Physica B . 199-200 p. 244 (1994) download
Billinge, S. J. L., Kwei, G. H., and Takagi, H.. "Structural ground-state of La$_{2}$CuO$_{4}$ in the LTO phase: evidence of local disorder". Physica C . 235-240 p. 1281 (1994) download
Billinge, S. J. L., Kwei, G. H., and Takagi, H.. "Local octahedral tilts in {La$_{2-x}$Ba$_{x}$CuO$_{4}$}: evidence for a new structural length scale". Phys. Rev. Lett. . 72 p. 2282 (1994) download doi
Egami, T., and Billinge, S. J. L.. "Lattice effects in high-temperature superconductors". Prog. Mater. Sci. . 38 p. 359 (1994) download
Billinge, S. J. L., and Egami, T.. "Short-range atomic structure of {Nd$_{2-x}$Ce$_{x}$CuO$_{4-y}$} determined by real-space refinement of neutron-powder-diffraction data". Phys. Rev. B . 47 p. 14386 (1993) download doi
Billinge, S. J. L., Kwei, G. H., Lawson, A. C., Thompson, J. D., and Takagi, H.. "Superconductivity and the low-temperature orthorhombic to tetragonal phase transition in {La$_{2-x}$Ba$_{x}$CuO$_{4}$}". Phys. Rev. Lett. . 71 p. 1903 (1993) download doi
Egami, T., and Billinge, S. J. L.. "Local lattice distortion and mechanism of superconductivity". Advances in Superconductivity. Tokyo (1993) download
Kwei, G. H., Lawson, A. C., Billinge, S. J. L., and Cheong, S. -W.. "Structures of the ferroelectric phases of barium titanate". J. Phys. Chem. . 97 p. 2368 (1993) download
Billinge, S. J. L., and Egami, T.. "Local structural changes in high-Tc oxides associated with superconductivity". Lattice Effects in High T$_{c}$ Superconductors. p. 93 Singapore (1992) download
Billinge, S. J. L.. "Local atomic structure and superconducivity of {Nd$_{2-x}$Ce$_{x}$CuO$_{4-y}$}: a pair distribution function study". . (1992) download
Egami, T., Toby, B. H., Billinge, S. J. L., Janot, Chr., Jorgensen, J. D., Hinks, D. G., Crawford, M. K., Farneth, W. E., and {McCarron}, E. M.. "Local Structural anomaly at Tc observed by neutron scattering". High Temperature Superconductivity: Physical Properties, Microscopic Theory and Mechanisms. New York (1992) download
Billinge, S. J. L., Davies, P. K., Egami, T., and Catlow, C. R. A.. "Out of phase displacements of oxygen from the CuO$_{2}$ sheets in Ca$_{0.85}$Sr$_{0.15}$CuO$_{2}$ by atom-pair distribution function analysis". Chemistry of Electronic Ceramic Materials. Gaithersburg (1991) download
Billinge, S. J. L., Egami, T., Richards, D. R., Hinks, D. G., Dabrowski, B., Jorgensen, J. D., and Volin, K. J.. "Local structural change close to Tc in Nd$_{1.835}$Ce$_{0.165}$CuO$_{4}$ ". Physica C . 179 p. 279 (1991) download
Billinge, S. J. L., Davies, P. K., Egami, T., and Catlow, C. R. A.. "Deviations from planarity of copper-oxygen sheet in {Ca$_{0.85}$Sr$_{0.15}$CuO$_{2}$} ". Phys. Rev. B . 43 p. 10340 (1991) download doi
Egami, T., Toby, B. H., Billinge, S. J. L., Rosenfeld, H. D., Jorgensen, J. D., Hinks, D. G., Dabrowski, B., Subramanian, M. A., Crawford, M. K., Farneth, W. E., and McCarron, D. M.. "Local structural anomaly near T$_{c}$ observed by pulsed neutron scattering". Physica C . 185-189 p. 867 (1991) download
Egami, T., Toby, B. H., Dmowski, W., Billinge, S. J. L., Davies, P. K., Jorgensen, J. D., Subramanian, M. A., and Sleight, A. W.. "Symmetry breaking oxygen displacements in superconducting oxides". Physica C . 162-164 p. 93 (1989) download

Memberships

Association for Computing Machinery

Member, Mar 2015 - present

Neutron Scattering Society of America

Fellow, May 1993 - present

Materials Research Society

Member, Aug 1991 - present

American Crystallographic Association

Member, Jun 1991 - present

American Physical society

Fellow, Mar 1990 - present

Simon J. L. Billinge

Professor

Honors

Flack Lecturer of the Swiss Society for Crystallography

Distinguished Powder Diffractionist Prize of the European Powder Diffraction Conference

Warren Award of the American Crystallographic Association

University of Wisconsin-Madison, School of Pharmacy, Busse Lecturer

Texas A&M Clearfield Endowed Lecturer

Fellow of the Neutron Scattering Society of America

Neutron Scattering Society of America Service Award for outstanding service

Editor of Acta Crystallographica Section A: Foundations of Crystallography

Fulbright Research Scholar

Carnegie Foundation of New York honored as one of 24 Outstanding Immigrants

Co-editor of Journal Acta Crystallographica Section A: Foundations of Crystallography

J. D. Hanawalt Award of the International Center for Diffraction Data

University Distinguished Faculty Award, Michigan State University

Fellow, American Physical Society

Michigan State University, College of Natural Science, Distinguished Faculty Award

Thomas H. Osgood Undergraduate Teaching Award

Alfred P. Sloan research fellowship

Sigma Xi Outstanding thesis award, U. Pennsylvania

Electro-science Laboratories Award, U. Pennsylvania

Education & Employment

Columbia University

Professor

Brookhaven National Laboratory

Physicist

Institut Laue Langevin

Visiting Scientist

European Synchrotron Radiation Facility

Visiting Scientist

Michigan State University

Professor

Michigan State University

Associate Professor

University of Rome, `La Sapienza'

Visiting Professor

Michigan State University

Assistant Professor

Los Alamos National Laboratory

Director's Post-doctoral research fellow

University of Pennsylvania

PhD in Materials Science and Engineering

Oxford University

BA in Metallurgy and Materials Science

Service

Member of the Neutron Advisory Board (NAB) to the Neutron Sciences Directorate (NScD) or Oak Ridge National Laboratory

Section Editor of Journal Acta Crystallographica Section A: Advances and Foundations of Crystallography

Member of the review committee of the D4 diffractometer at the Institut Laue Langevin, Grenoble, France

Member of the review committee Neutron Initiative of the Oak Ridge National Laboratory’s Laboratory Directed Research and Development (LDRD) Program

Member of the Initiative Review Committee (IRC) for the Neutron Data Interpretation Platform Ecosystem initiative at Oak Ridge National Laboratory (ORNL)

Member of the Future Leaders–African Independent Research (FLAIR) panel of the African Academy of Sciences panel.

External examiner for the PhD thesis of Shuyan Zhang, co-advised by Dr. Alan McGaughey and Dr. B. Reeja Jayan in the Mechanical Engineering Department at Carnegie Mellon University

Co-organizer with Prof Sossina Haile (Northwestern) and Tom Mallouk (Penn State) of the fourth 2-week JUAMI Materials for Sustainable Development workshop in Nairobi, Kenya

Proposal review panel for the Linear Coherent Light Source

PhD thesis committed for Mr Jonathan Karp,

PhD thesis reviewer for Ms Anna Vivani, candidate for PhD in the Chemical and Environmental Sciences School at the Università degli Studi dell'Insubria

Member of the National Academy of Sciences panel reviewing the operations of the National Center for Neutron Research at NIST

Member of the Hanawalt Award committee of the International Center for Diffraction Data (ICDD)

Office of Science (SC) Supply Chain Roundtable. Committee to study the problem of supply chain risks for scientific facilities and tools, and to suggest solutions

External examiner for PhD thesis defense of Nasim Farahmand from the Department of Chemistry at City College

PhD thesis committee, Mel Abler

Chair of the Second Target Station Instrument Review Committee of the DOE-funded Spallation Neutron Source at Oak Ridge National Laboratory.

Group diversity and inclusion effort CODER (the committee on diversity and equity in research).

Organizing committee of the meeting "Autonomous Discovery in Science and Engineering.", held at Lawrence Berkeley Laboratory.

Reviewer for the Cyberinfrastructure for Sustained Scientific Innovation solicitation (CSSI) program, NSF.

member of the scientific expert team for the Petra IV synchrotron development project, DESY, Hamburg, Germany.

Chaired the 2021 Prize Committee of the Warren Award of the American Crystallographic Association

Proposal review panel for the Linear Coherent Light Source

Co-organizer of the Chemistry, Chemical Engineering, and Materials Science track of the Machine Learning in Science & Engineering conference at Columbia University, New York, Dec 14 - 15, 2020

External examiner for Masters Diploma Thesis for Mr. Sani Harouna-Mayer, University of Hamburg, Germany

Chair, National Science Foundation (NSF) oversight virtual site visit review team of the Center for High Energy X-ray Science (CHEXS) at the Cornell High Energy X-ray Source (CHESS)

Review of the SNS & HFIR Data Analysis Plan

Organizer, Microsymposium on Disordered materials: spectroscopic and scattering techniques at the 25th General Assembly and Congress of the International Union of Crystallography, Prague, Czech Republic, August 22-29th 2020

External evaluation of Anthony Phillips for promotion to Reader at Queen Mary University London

Member of the International review committee of the Mantid neutron data analysis software project

External Thesis examiner, Nathan Nakamura, Carnegie Mellon University Department of Chemical Engineering

Organized a symposium at the 2020 American Physical Society March Meeting entitled "Emergent local symmetry breaking in transition metal compounds due to orbital degeneracy lifting (ODL)"

CCQ: Machine Learning Quantum Matter Data Workshop, Flatiron Institute New York, NY

Organizer of a one-day JUAMI symposium on materials for sustainable energy at the 2019 African MRS meeting in Arusha, Tanzania.