Total scattering and the pair distribution function in crystallography

Hidden diversity of vacancy networks in Prussian blue analogues

(2020) Arkadiy Simonov et al.   NATURE

Neutron Total Scattering Studies of Group II Titanates (ATiO3, A2+ = Mg, Ca, Sr, Ba)

(2020) Charles M. Culbertson et al.   Scientific Reports

Mechanisms for Tungsten Oxide Nanoparticle Formation in Solvothermal Synthesis: From Polyoxometalates to Crystalline Materials

(2019) Mikkel Juelsholt et al.   Journal of Physical Chemistry C

Nanoscale Polar Heterogeneities and Branching Bi-Displacement Directions in K0.5Bi0.5TiO3

(2019) Igor Levin et al.   CHEMISTRY OF MATERIALS

Phase Evolution During Perovskite Formation—Insight from Pair Distribution Function Analysis

(2019) Sandy Sanchez et al.   CHEMISTRY OF MATERIALS

Pushing data quality for laboratory pair distribution function experiments

(2019) Sabrina L. J. Thomae et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric

(2019) M. Eremenko et al.   Nature Communications

Dissolve: next generation software for the interrogation of total scattering data by empirical potential generation

(2019) Tristan Youngs   MOLECULAR PHYSICS

The upgraded Polaris powder diffractometer at the ISIS neutron source

(2019) R. I. Smith et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Local orbital degeneracy lifting as a precursor to an orbital-selective Peierls transition

(2019) E. S. Bozin et al.   Nature Communications

Local Structural Distortions and Failure of the Surface-Stress “Core–Shell” Model in Brookite Titania Nanorods

(2019) Victor Krayzman et al.   CHEMISTRY OF MATERIALS

Bringing diffuse X-ray scattering into focus

(2018) Michael E Wall et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Local structures of perovskite dielectrics and ferroelectrics via pair distribution function analyses

(2018) Dong Hou et al.   JOURNAL OF THE EUROPEAN CERAMIC SOCIETY

Structural investigations of amorphous metal–organic frameworks formed via different routes

(2018) D. A. Keen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers

(2018) Daniel Olds et al.   Acta Crystallographica A-Foundation and Advances

Model-free reconstruction of magnetic correlations in frustrated magnets

(2018) Nikolaj Roth et al.   IUCrJ

TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++

(2018) Alan A. Coelho   JOURNAL OF APPLIED CRYSTALLOGRAPHY

PDFgetN3: atomic pair distribution functions from neutron powder diffraction data using ad hoc corrections

(2018) Pavol Juhás et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Lithiation Thermodynamics and Kinetics of the TiO2 (B) Nanoparticles

(2017) Xiao Hua et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Liquid metal–organic frameworks

(2017) Romain Gaillac et al.   NATURE MATERIALS

Neutron and X-ray total scattering study of hydrogen disorder in fully hydrated hydrogrossular, Ca3Al2(O4H4)3

(2017) David A. Keen et al.   PHYSICS AND CHEMISTRY OF MINERALS

Advancing reverse Monte Carlo structure refinements to the nanoscale

(2017) M. Eremenko et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Defects and disorder in metal organic frameworks

(2016) Anthony K. Cheetham et al.   DALTON TRANSACTIONS

Melt-Quenched Glasses of Metal–Organic Frameworks

(2016) Thomas D. Bennett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Emergence of Long-Range Order inBaTiO3from Local Symmetry-Breaking Distortions

(2016) M. S. Senn et al.   PHYSICAL REVIEW LETTERS

Measuring and modeling diffuse scattering in protein X-ray crystallography

(2016) Andrew H. Van Benschoten et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Polymorphism in magic-sized Au144(SR)60 clusters

(2016) Kirsten M.Ø. Jensen et al.   Nature Communications

100 years of Debye's scattering equation

(2016) Luca Gelisio et al.   Acta Crystallographica A-Foundation and Advances

A total scattering Debye function analysis study of faulted Pt nanocrystals embedded in a porous matrix

(2016) Federica Bertolotti et al.   Acta Crystallographica A-Foundation and Advances

Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite

(2016) Alexander N. Beecher et al.   ACS Energy Letters

Correlated rattling-ion origins of dielectric properties in reentrant dipole glasses BaTiO3-BiScO3

(2015) Victor Krayzman et al.   APPLIED PHYSICS LETTERS

The crystallography of correlated disorder

(2015) David A. Keen et al.   NATURE

Hidden order in spin-liquid Gd3Ga5O12

(2015) J. A. M. Paddison et al.   SCIENCE

X-ray scattering characterisation of nanoparticles

(2015) Bridget Ingham   Crystallography Reviews

Magnetic structure determination from the magnetic pair distribution function (mPDF): ground state of MnO

(2015) Benjamin A. Frandsen et al.   Acta Crystallographica A-Foundation and Advances

Local structure in perovskite(Ba,Sr)TiO3: Reverse Monte Carlo refinements from multiple measurement techniques

(2014) Igor Levin et al.   PHYSICAL REVIEW B

Correlated defect nanoregions in a metal–organic framework

(2014) Matthew J. Cliffe et al.   Nature Communications

The missing boundary in the phase diagram of PbZr1−xTixO3

(2014) N. Zhang et al.   Nature Communications

Yell: a computer program for diffuse scattering analysisviathree-dimensional delta pair distribution function refinement

(2014) A. Simonov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

PDFgetX3: a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions

(2013) P. Juhás et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

GSAS-II: the genesis of a modern open-source all purpose crystallography software package

(2013) Brian H. Toby et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

STEM Electron Diffraction and High-Resolution Images Used in the Determination of the Crystal Structure of the Au144(SR)60 Cluster

(2013) Daniel Bahena et al.   Journal of Physical Chemistry Letters

spinvert: a program for refinement of paramagnetic diffuse scattering data

(2013) Joseph A M Paddison et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The Materials Science beamline upgrade at the Swiss Light Source

(2013) P. R. Willmott et al.   JOURNAL OF SYNCHROTRON RADIATION

Magnetic pair distribution function analysis of local magnetic correlations

(2013) Benjamin A. Frandsen et al.   Acta Crystallographica A-Foundation and Advances

Bifurcated Polarization Rotation in Bismuth-Based Piezoelectrics

(2012) Dean S. Keeble et al.   ADVANCED FUNCTIONAL MATERIALS

Computer simulation as a tool for the interpretation of total scattering data from glasses and liquids

(2012) Alan K. Soper   MOLECULAR SIMULATION

Empirical Magnetic Structure Solution of Frustrated Spin Systems

(2012) Joseph A. M. Paddison et al.   PHYSICAL REVIEW LETTERS

The three-dimensional pair distribution function analysis of disordered single crystals: basic concepts

(2012) Thomas Weber et al.   ZEITSCHRIFT FUR KRISTALLOGRAPHIE

Building and refining complete nanoparticle structures with total scattering data

(2011) Katharine Page et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Extracting the pair distribution function from white-beam X-ray total scattering data

(2011) Alan K. Soper et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Diffraction study of pressure-amorphized ZrW2O8usingin situand recovered samples

(2011) David A. Keen et al.   PHYSICAL REVIEW B

The hydrogen-bonding transition and isotope-dependent negative thermal expansion in H3Co(CN)6

(2010) David A Keen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structure and Properties of an Amorphous Metal-Organic Framework

(2010) Thomas D. Bennett et al.   PHYSICAL REVIEW LETTERS

NIMROD: The Near and InterMediate Range Order Diffractometer of the ISIS second target station

(2010) D. T. Bowron et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles

(2009) Christopher L. Farrow et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Neutron total scattering study of the δ and β phases of Bi2O3

(2009) Stephen Hull et al.   DALTON TRANSACTIONS

Structure and Bonding in the Ubiquitous Icosahedral Metallic Gold Cluster Au144(SR)60

(2009) Olga Lopez-Acevedo et al.   Journal of Physical Chemistry C

Volume collapse inLaMnO3studied using an anisotropic Potts model

(2009) Mahrous R. Ahmed et al.   PHYSICAL REVIEW B

Local structure in Ag3[Co(CN)6]: colossal thermal expansion, rigid unit modes and argentophilic interactions

(2008) Michael J Conterio et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6]

(2008) A. L. Goodwin et al.   SCIENCE