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Structural Analysis of Molecular Materials Using the Pair Distribution Function

Journal Article · · Chemical Reviews
 [1];  [2]
  1. Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany
  2. Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027, United States, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, United States
+ Show Author Affiliations
Not Available
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0012704
OSTI ID:
1830874
Alternate ID(s):
OSTI ID: 1839523
Journal Information:
Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 1 Vol. 122; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Structure of Methylammonium Lead Iodide Within Mesoporous Titanium Dioxide: Active Material in High-Performance Perovskite Solar Cells journal December 2013
Conversion of Lignin Precursors to Carbon Fibers with Nanoscale Graphitic Domains journal July 2014
New Type of X-Ray Evidence on the Molecular Structure of Globular Proteins journal January 1952
Homogeneous and Heterogeneous Graphitization of Carbon journal February 1956
Medium-range structural order in covalent amorphous solids journal December 1991
The interatomic structure of water at supercritical temperatures journal December 1993
Molecular segregation observed in a concentrated alcohol–water solution journal April 2002
Porous organic cages: soluble, modular and molecular pores journal July 2016
2D metal carbides and nitrides (MXenes) for energy storage journal January 2017
Reticular synthesis and the design of new materials journal June 2003
Ab initio determination of solid-state nanostructure journal March 2006
Real-time and in situ monitoring of mechanochemical milling reactions journal December 2012
Anionic silicate organic frameworks constructed from hexacoordinate silicon centres journal May 2017
Polymorphism in magic-sized Au144(SR)60 clusters journal June 2016
Structural water engaged disordered vanadium oxide nanosheets for high capacity aqueous potassium-ion storage journal May 2017
Pair distribution function computed tomography journal September 2013
Single-shot three-dimensional structure determination of nanocrystals with femtosecond X-ray free-electron laser pulses journal June 2014
Correlated defect nanoregions in a metal–organic framework journal June 2014
In situ X-ray diffraction monitoring of a mechanochemical reaction reveals a unique topology metal-organic framework journal March 2015
Pressure-dependent structures of amorphous red phosphorus and the origin of the first sharp diffraction peaks journal October 2008
Benzene-derived carbon nanothreads journal September 2014
Liquid metal–organic frameworks journal October 2017
Highly compressed water structure observed in a perchlorate aqueous solution journal October 2017
Stable and ordered amide frameworks synthesised under reversible conditions which facilitate error checking journal October 2017
Hollow organic capsules assemble into cellular semiconductors journal May 2018
Liquid phase blending of metal-organic frameworks journal June 2018
Fast kinetics of multivalent intercalation chemistry enabled by solvated magnesium-ions into self-established metallic layered materials journal November 2018
Metal-organic framework glasses with permanent accessible porosity journal November 2018
Atomic insight into hydration shells around facetted nanoparticles journal March 2019
Metal-organic framework crystal-glass composites journal June 2019
A general-purpose machine-learning force field for bulk and nanostructured phosphorus journal October 2020
Understanding disorder and linker deficiency in porphyrinic zirconium-based metal–organic frameworks by resolving the Zr8O6 cluster conundrum in PCN-221 journal May 2021
Liquid, glass and amorphous solid states of coordination polymers and metal–organic frameworks journal September 2018
Liquid–liquid transition and critical point in sulfur journal August 2020
Dilution of whisky – the molecular perspective journal August 2017
Pair distribution function analysis of sulfide glassy electrolytes for all-solid-state batteries: Understanding the improvement of ionic conductivity under annealing condition journal August 2017
Chain Breakage in the Supercooled Liquid - Liquid Transition and Re-entry of the λ-transition in Sulfur journal March 2018
Atomic resolution tracking of nerve-agent simulant decomposition and host metal–organic framework response in real space journal January 2021
Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide journal October 2016
Local Structure of Ion Pair Interaction in Lapatinib Amorphous Dispersions characterized by Synchrotron X-Ray diffraction and Pair Distribution Function Analysis journal April 2017
Powder Diffraction: Theory and Practice book March 2008
A new approach to the determination of atomic-architecture of amorphous zeolite precursors by high-energy X-ray diffraction technique journal January 2006
Characterisation of amorphous and nanocrystalline molecular materials by total scattering journal January 2010
The emerging role of hydrogen bond interactions in polyglutamine structure, stability and association journal January 2013
Eutectics as improved pharmaceutical materials: design, properties and characterization journal January 2014
Ultrasound-driven preparation and pair distribution function-assisted structure solution of a copper-based layered coordination polymer journal January 2014
Synthesis and characterization of two-dimensional Nb 4 C 3 (MXene) journal January 2014
Structural characterisation of a layered double hydroxide nanosheet journal January 2014
Detection and characterization of nanoparticles in suspension at low concentrations using the X-ray total scattering pair distribution function technique journal January 2015
Direct evidence of polyamorphism in paracetamol journal January 2015
Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework journal January 2015
Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers journal January 2016
Mechanistic insights into sodium storage in hard carbon anodes using local structure probes journal January 2016
The chemistry of nucleation journal January 2016
Structural evidence for solvent-stabilisation by aspartic acid as a mechanism for halophilic protein stability in high salt concentrations journal January 2016
Electrochemical activity of Fe-MIL-100 as a positive electrode for Na-ion batteries journal January 2016
Amorphous–amorphous transition in a porous coordination polymer journal January 2017
Synthesis, characterization, and growth mechanism of motifs of ultrathin cobalt-substituted NaFeSi 2 O 6 nanowires journal January 2018
B(OH) 4 − hydration and association in sodium metaborate solutions by X-ray diffraction and empirical potential structure refinement journal January 2017
Structural investigations of amorphous metal–organic frameworks formed via different routes journal January 2018
Magnetic functionalities in MOFs: from the framework to the pore journal January 2018
Solution of the heavily stacking faulted crystal structure of the honeycomb iridate H 3 LiIr 2 O 6 journal January 2017
Addressing the characterisation challenge to understand catalysis in MOFs: the case of nanoscale Cu supported in NU-1000 journal January 2017
Applying neutron diffraction with isotopic substitution to the structure and proton-transport pathways in protic imidazolium bis{(trifluoromethyl)sulfonyl}imide ionic liquids journal January 2018
2D molybdenum and vanadium nitrides synthesized by ammoniation of 2D transition metal carbides (MXenes) journal January 2017
Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution journal January 2018
Chemical tuning of dynamic cation off-centering in the cubic phases of hybrid tin and lead halide perovskites journal January 2017
Dynamic glass transition of the rigid amorphous fraction in polyurethane-urea/SiO 2 nanocomposites journal January 2017
Lithium ion conductivity in Li 2 S–P 2 S 5 glasses – building units and local structure evolution during the crystallization of superionic conductors Li 3 PS 4 , Li 7 P 3 S 11 and Li 4 P 2 S 7 journal January 2017
Unlocking the structure of mixed amorphous-crystalline ceramic oxide films synthesized under low temperature electromagnetic excitation journal January 2017
Novel metal–organic framework materials: blends, liquids, glasses and crystal–glass composites journal January 2019
Structural characterisation of amorphous solid dispersions via metropolis matrix factorisation of pair distribution function data journal January 2019
Trimethylamine N -oxide (TMAO) resists the compression of water structure by magnesium perchlorate: terrestrial kosmotrope vs. Martian chaotrope journal January 2020
Crystal structure and stacking faults in the layered honeycomb, delafossite-type materials Ag 3 LiIr 2 O 6 and Ag 3 LiRu 2 O 6 journal January 2019
Mechanochemical synthesis of amorphous and crystalline Na 2 P 2 S 6 – elucidation of local structural changes by X-ray total scattering and NMR journal January 2020
Metal oxide decorated porous carbons from controlled calcination of a metal–organic framework journal January 2020
Structure-directing role of immobilized polyoxometalates in the synthesis of porphyrinic Zr-based metal–organic frameworks journal January 2020
Exploring the origins of crystallisation kinetics in hierarchical materials using in situ X-ray diffraction and pair distribution function analysis journal January 2020
How to use X-ray diffraction to elucidate 2D polymerization propagation in single crystals journal January 2020
There's no place like real-space: elucidating size-dependent atomic structure of nanomaterials using pair distribution function analysis journal January 2020
Applications of pair distribution function analyses to the emerging field of non-ideal metal–organic framework materials journal January 2020
Hard X-ray-based techniques for structural investigations of CO 2 methanation catalysts prepared by MOF decomposition journal January 2020
Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework journal January 2020
Challenging the Ostwald rule of stages in mechanochemical cocrystallisation journal January 2020
In situ synchrotron pair distribution function analysis to monitor synthetic pathways under electromagnetic excitation journal January 2020
Extracting interface correlations from the pair distribution function of composite materials journal January 2021
X-ray diffraction study of liquid water in the temperature range 4–200°C journal January 1967
Beyond crystallography: the study of disorder, nanocrystallinity and crystallographically challenged materials with pair distribution functions journal January 2004
Direct observation of adsorbed H2-framework interactions in the Prussian Blue analogue MnII3[CoIII(CN)6]2: The relative importance of accessible coordination sites and van der Waals interactions journal January 2006
Perturbation of water structure due to monovalent ions in solution journal January 2007
Secondary building units, nets and bonding in the chemistry of metal–organic frameworks
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journal January 2009
Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin journal January 2010
Applications of pair distribution function methods to contemporary problems in materials chemistry journal January 2011
Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model journal January 2011
An X-ray and neutron scattering study of the equilibrium between trimethylamine N-oxide and urea in aqueous solution journal January 2011
Wide-angle X-ray diffraction and molecular dynamics study of medium-range order in ambient and hot water journal January 2011
Coordination polymers, metal–organic frameworks and the need for terminology guidelines journal January 2012
Atomic pair distribution functions analysis of disordered low-Z materials journal January 2013
Metal–organic frameworks for the storage and delivery of biologically active hydrogen sulfide journal January 2012
Pair distribution function-derived mechanism of a single-crystal to disordered to single-crystal transformation in a hemilabile metal–organic framework journal January 2012
Confirmation of disordered structure of ultrasmall CdSe nanoparticles from X-ray atomic pair distribution function analysis journal January 2013
Magnetic responsive polymer composite materials journal January 2013
Molecular ordering and charge transport in a dicyanovinyl-substituted quaterthiophene thin film journal January 2013
Structure and dynamics of guest molecules confined in a mesoporous silica matrix: Complementary NMR and PDF characterisation journal January 2013
Solvent structure and perturbations in solutions of chemical and biological importance journal January 1994
X-ray diffraction study of liquid neopentane and tertiary butyl alcohol journal January 1978
Diffraction by macromolecular fluids journal January 1992
What can x-ray scattering tell us about the radial distribution functions of water? journal November 2000
Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction journal January 2003
Liquid Water: Molecular Correlation Functions from X‐Ray Diffraction journal September 1971
Molecular Scattering Factors for H 2 , N 2 , LiH, and HF journal January 1972
Evaluation of Small‐Angle X‐Ray Scattering of Polymers journal January 1964
An X‐Ray Study of Carbon Black journal June 1942
Atomic Distributions in Liquid, Plastic, and Crystalline Sulfur journal December 1959
X‐Ray Studies of the Molecular Arrangement in Liquids journal December 1934
A Study of the Methods of Interpretation of Electron‐Diffraction Photographs of Gas Molecules, with Results for Benzene and Carbon Tetrachloride journal December 1934
X‐Ray Diffraction Study of Carbon Black journal September 1934
The Structure of Rhombic Sulphur journal January 1935
The Atomic Distribution in Red and Black Phosphorus and the Crystal Structure of Black Phosphorus journal June 1935
X‐Ray Analysis of the Structure of Water journal November 1938
The Diffraction of X‐Rays by Liquid and Plastic Sulphur journal January 1940
Methanol-water solutions: A bi-percolating liquid mixture journal October 2004
Structure and Intermolecular Potential of Liquid Carbon Tetrachloride Derived from X‐Ray Diffraction Data journal June 1967
Orientational correlations in liquid acetone and dimethyl sulfoxide: A comparative study journal February 2006
Methane hydrate formation and decomposition: Structural studies via neutron diffraction and empirical potential structure refinement journal April 2006
Extracting the pair distribution function of liquids and liquid-vapor surfaces by grazing incidence x-ray diffraction mode journal July 2008
Interatomic distance functions obtained by electron diffraction from the polyethylene melt: Possible errors in the interpretation of radial distribution functions journal March 1975
RDF analysis for the degree of interchain ordering in amorphous solid polyethylene journal November 1978
An image-guided atomistic reconstruction of pyrolytic carbons journal December 2009
On the hydration of the phosphocholine headgroup in aqueous solution journal October 2010
Anomalous aggregation state of deuterium molecules in the nanoscale pores of a metal organic framework journal October 2010
Diffraction pattern and structure of amorphous solid water at 10 and 77 °K journal February 1976
X‐ray diffraction study and models of liquid methane at 92 K journal May 1981
Hydrogen bonding in liquid methanol and ethanol determined by x‐ray diffraction journal April 1984
Hydration of the Dy 3+ ion in dysprosium chloride solutions determined by neutron diffraction a) journal February 1985
Structure of high‐density amorphous water. I. X‐ray diffraction study journal August 1987
Structure of high‐density amorphous water. II. Neutron scattering study journal August 1987
Radial distribution of carbon atoms in crystalline and molten polyethylene from x‐ray diffraction journal May 1989
X‐ray diffraction study of liquid n ‐butane at 140 and 267 K journal October 1989
X‐ray diffraction study of some liquid alkanes journal May 1990
Local structure of polyethylene melt studied by pulsed neutron total scattering journal June 1991
A neutron diffraction study of dimethyl sulphoxide–water mixtures journal July 1992
Structure in liquid water: A study of spatial distribution functions journal August 1993
Site–site pair correlation functions of water from 25 to 400 °C: Revised analysis of new and old diffraction data journal January 1997
Analysis of the hydrogen-bonded structure of water from ambient to supercritical conditions journal May 1998
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range journal February 2013
Electron distribution in water journal June 2000
The structure of water around the compressibility minimum journal December 2014
The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation journal April 2016
Three-energy focusing Laue monochromator for the diamond light source x-ray pair distribution function beamline I15-1
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  • PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON SYNCHROTRON RADIATION INSTRUMENTATION – SRI2015, AIP Conference Proceedings https://doi.org/10.1063/1.4952877
conference January 2016
On the structure of an aqueous propylene glycol solution journal December 2016
Revisiting the hydration structure of aqueous Na + journal February 2017
On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution journal April 2018
On the hydration of DOPE in solution journal March 2019
Is water one liquid or two? journal June 2019
The upgraded Polaris powder diffractometer at the ISIS neutron source journal November 2019
Interchain ordering in amorphous solid polyethylene journal January 1978
Structure of semiconductors in noncrystalline states journal December 1976
Structure of the floating water bridge and water in an electric field journal September 2012
Stabilization of reactive Co 4 O 4 cubane oxygen-evolution catalysts within porous frameworks journal May 2019
The Determination of the Structures of the Hexafluorides of Sulfur, Selenium and Tellurium by the Electron Diffraction Method journal January 1933
The Electron-Diffraction Investigation of the Structure of Molecules of Methyl Azide and Carbon Suboxide journal September 1933
The structure of proteins: Two hydrogen-bonded helical configurations of the polypeptide chain journal April 1951
The Polypeptide-Chain Configuration in Hbmoglobin and Other Globular Proteins journal May 1951
Radial Distribution Functions of some Structures of the Polypeptide Chain journal June 1954
Revisiting the Early History of Synthetic Polymers: Critiques and New Insights journal August 2018
X-ray investigations concerning the physical structure of cross-linking in urethane elastomers. II. Butanediol as chain extender journal June 1969
DRDF analysis of wide-angle x-ray scattering of natural rubber journal February 1978
DRDF studies of glassy and partially crystalline poly(ethylene terephthalate) journal February 1978
Application of paracrystalline lattice theory to the analysis of differential radial distribution function of amorphotized polyethylene journal May 1979
Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water journal September 2001
Inelasticity corrections for time-of-flight and fixed wavelength neutron diffraction experiments journal August 2009
The structure of ambient water journal June 2010
Intermediate range order in supercooled water journal February 2019
Network topology of deeply supercooled water journal August 2019
Neutron diffraction studies of liquid phosphorus: I. Reactor and pulsed neutron measurements at 50°C journal March 1981
Neutron diffraction studies of phosphorus: II. The super-cooled liquid and plastic crystal phases journal July 1982
Structure, dynamics, and solvation in a disordered metal–organic coordination polymer: a multiscale study journal November 2011
High-resolution electron microscopy studies of non-graphitizing carbons journal September 1997
The Monte Carlo Method journal September 1949
Total scattering and the pair distribution function in crystallography journal July 2020
New In-Situ and Operando Facilities for Catalysis Science at NSLS-II: The Deployment of Real-Time, Chemical, and Structure-Sensitive X-ray Probes journal March 2017
Two-dimensional detector software: From real detector to idealised image or two-theta scan journal January 1996
Investigating short-range magnetic correlations in real space with the magnetic pair distribution function (mPDF) journal July 2016
Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities journal July 2016
A New Maximum Entropy Conformational Analysis of Biphenyl in Liquid Crystal Solution
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  • Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 290, Issue 1 https://doi.org/10.1080/10587259608031910
journal November 1996
Simulation of nanoporous carbons: A chemically constrained structure journal October 1999
Local structure of nanoporous carbons journal October 1999
The atomic scale structure of saccharose-based carbons journal April 2017
A theory of the electrical properties of liquid metals: III. the resistivity of binary alloys journal January 1965
The partial structure factors of liquid Cu-Sn journal October 1966
Total scattering atomic pair distribution function: new methodology for nanostructure determination journal May 2016
A neutron diffraction study of hydration effects in aqueous solutions journal June 1977
Neutron diffraction by germania, silica and radiation-damaged silica glasses journal February 1969
X-ray diffraction study of liquid sulfur journal November 1988
Small-angle scattering studies of biological macromolecules in solution journal September 2003
Neutron and x-ray diffraction studies of liquids and glasses journal November 2005
The separation of coherent and incoherent Compton X-ray scattering journal November 1964
Reverse Monte Carlo modelling journal November 2001
Organic and molecular magnets journal June 2004
Neutron diffraction studies of electrolytes in null water: a direct determination of the first hydration zone of ions journal August 2006
Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water journal July 2007
RMCProfile: reverse Monte Carlo for polycrystalline materials journal July 2007
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals journal July 2007
The structural properties of liquid sulphur journal October 1990
The structural properties of liquid, solid and amorphous sulphur journal December 1990
Comment on ‘Molecular arrangement in water: random but not quite’ journal July 2012
Graphene-like structure of activated anthracites journal November 2012
Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method journal September 2013
Towards a robust ad hoc data correction approach that yields reliable atomic pair distribution functions from powder diffraction data journal October 2013
Local structure correlations in plastic cyclohexane—a reverse Monte Carlo study journal October 2013
Empirical potential structure refinement of semi-crystalline polymer systems: polytetrafluoroethylene and polychlorotrifluoroethylene journal October 2013
Structural change in liquid sulphur from chain polymeric liquid to atomic simple liquid under high pressure journal March 2019
Structural studies of carbons by neutron and x-ray scattering journal November 2018
X-ray diffraction measurements of expanded fluid sulfur up to the supercritical region journal February 2008
Diffuse Scattering and Defect Structure Simulations book July 2008
Mapping structure and morphology of amorphous organic thin films by 4D-STEM pair distribution function analysis journal March 2019
X-Ray Charge Densities and Chemical Bonding book June 1997
Crystallite growth in graphitizing and non-graphitizing carbons journal October 1951
A General Recursion Method for Calculating Diffracted Intensities from Crystals Containing Planar Faults
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  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 433, Issue 1889 https://doi.org/10.1098/rspa.1991.0062
journal June 1991
X-Ray Diffraction in Random Layer Lattices journal May 1941
Polymorphous nature of cubic halide perovskites journal April 2020
Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking journal December 2020
Radial distribution function of C 60 : Structure of fullerene journal December 1991
Determination of the local molecular structure in amorphous polyaniline journal November 1996
Structural studies of multiwall carbon nanotubes by neutron diffraction journal January 1999
Number of independent partial structure factors for a disordered n -component system journal January 1999
Lattice dynamics and correlated atomic motion from the atomic pair distribution function journal March 2003
Partial structure factors from disordered materials diffraction data: An approach using empirical potential structure refinement journal September 2005
Pair distribution function and structure factor of spherical particles journal March 2006
Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis journal September 2007
Uncovering the intrinsic geometry from the atomic pair distribution function of nanomaterials journal July 2009
Nyquist-Shannon sampling theorem applied to refinements of the atomic pair distribution function journal October 2011
Resonant spin tunneling in randomly oriented nanospheres of Mn 12 acetate journal January 2015
Three-dimensional structure determination protocol for noncrystalline biomolecules using x-ray free-electron laser diffraction imaging journal February 2013
Quantum Differences between Heavy and Light Water journal August 2008
Structure and Properties of an Amorphous Metal-Organic Framework journal March 2010
Structure Determination of Disordered Materials from Diffraction Data journal March 2010
Total X-Ray Scattering of Spider Dragline Silk journal April 2012
Structure of Nanocrystalline Ti 3 C 2 MXene Using Atomic Pair Distribution Function journal March 2014
Hydrogen-Hydrogen Pair Correlation Function in Liquid Water journal August 1982
Structure of High-Density Amorphous Ice by Neutron Diffraction journal December 1986
Negatively curved graphitic sheet model of amorphous carbon journal August 1992
Structure and Ionic Conduction in ( AgI ) x ( AgP O 3 ) 1 − x Glasses journal January 1995
Structures of High-Density and Low-Density Water journal March 2000
Polyhedral Units and Network Connectivity in Calcium Aluminosilicate Glasses from High-Energy X-Ray Diffraction journal October 2000
Structures of High and Low Density Amorphous Ice by Neutron Diffraction journal May 2002
Structure of Intercalated Cs in Zeolite ITQ-4: An Array of Metal Ions and Correlated Electrons Confined in a Pseudo-1D Nanoporous Host journal July 2002
Temperature Dependence of Isotopic Quantum Effects in Water journal February 2005
Survey of computer programs for powder diffraction book July 2019
PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data journal August 2000
A comparison of various commonly used correlation functions for describing total scattering journal April 2001
FOX , `free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction journal November 2002
Improved measures of quality for the atomic pair distribution function journal January 2003
Rapid-acquisition pair distribution function (RA-PDF) analysis journal November 2003
Reciprocal-space instrumental effects on the real-space neutron atomic pair distribution function journal January 2004
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data journal July 2004
On the sensitivity of electron and X-ray scattering factors to valence charge distributions journal July 2005
Mercury : visualization and analysis of crystal structures journal May 2006
The instrumental resolution function of synchrotron radiation powder diffractometers in the presence of focusing optics journal May 2006
Aspects of the modelling of the radial distribution function for small nanoparticles journal November 2007
Finite size effects on the real-space pair distribution function of nanoparticles journal May 2008
Simultaneous reverse Monte Carlo refinements of local structures in perovskite solid solutions using EXAFS and the total scattering pair-distribution function journal June 2008
A versatile sample-environment cell for non-ambient X-ray scattering experiments journal July 2008
A combined fit of total scattering and extended X-ray absorption fine structure data for local-structure determination in crystalline materials journal August 2009
Extracting differential pair distribution functions using MIXSCAT journal April 2010
Crystal structure solution from experimentally determined atomic pair distribution functions journal April 2010
Experimental setup for in situ X-ray SAXS/WAXS/PDF studies of the formation and growth of nanoparticles in near- and supercritical fluids journal May 2010
Treatment of hydrogen background in bulk and nanocrystalline neutron total scattering experiments journal May 2011
Building and refining complete nanoparticle structures with total scattering data journal February 2011
Extracting the pair distribution function from white-beam X-ray total scattering data journal June 2011
Pair distribution function analysis of molecular compounds: significance and modeling approach discussed using the example of p -terphenyl journal May 2012
On the use of modification functions when Fourier transforming total scattering data journal October 2012
Exact and explicit expression of the atomic pair distribution function as obtained from X-ray total scattering experiments journal March 2013
GSAS-II : the genesis of a modern open-source all purpose crystallography software package journal March 2013
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions journal March 2013
Advances in in situ powder diffraction of battery materials: a case study of the new beamline P02.1 at DESY, Hamburg journal July 2013
Interprétation de la diffusion centrale des rayons X par les systèmes poreux. I journal September 1968
A profile refinement method for nuclear and magnetic structures journal June 1969
Determination of the interface distribution function of lamellar two-phase systems journal October 1978
RAD, a program for analysis of X-ray diffraction data from amorphous materials for personal computers journal August 1989
PDFFIT , a program for full profile structural refinement of the atomic pair distribution function journal June 1999
Comparison of intensity profile analysis and correlation function methods for studying the lamellar structures of semi-crystalline polymers using small-angle X-ray scattering journal June 2000
Finite size effects of nanoparticles on the atomic pair distribution functions journal October 2006
A short history of SHELX journal December 2007
Structure determination from powder diffraction data journal December 2007
The Liga algorithm for ab initio determination of nanostructure journal October 2008
Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles journal April 2009
New developments of X-ray diffraction and pair distribution function beamlines 11-ID and 17-BM at Advanced Photon Source journal July 2018
New capabilities at beamline 11-ID-B of the Advanced Photon Source journal July 2019
Accuracy of pair distribution function analysis applied to crystalline and non-crystalline materials journal May 1992
Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature journal September 1996
Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C23H21N5O9 journal March 2009
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test journal November 2011
The interpretation of diffuse X-ray diagrams of carbon journal March 1950
X-ray scattering by aggregates of bonded atoms. I. Analytical approximations in single-atom scattering journal November 1951
X-ray scattering by aggregates of bonded atoms. II. The effect of the bonds: with an application to H2 journal July 1952
X-ray scattering by aggregates of bonded atoms. III. The bond scattering factor: simple methods of approximation in the general case journal July 1953
X-ray scattering by aggregates of bonded atoms. IV. Applications to the carbon atom journal February 1954
X-ray determination of crystallinity and diffuse disorder scattering journal November 1961
Über Struktur und Eigenschaften der Halbmetalle. XXII. Die Kristallstruktur des Hittorfschen Phosphors journal January 1969
X-ray pair distribution function analysis of nanostructured materials using a Mythen detector journal September 2009
The MYTHEN detector for X-ray powder diffraction experiments at the Swiss Light Source journal July 2010
Performance calculations of the X-ray powder diffraction beamline at NSLS-II journal January 2013
Periodic lattices of arbitrary nano-objects: modeling and applications for self-assembled systems journal December 2013
Simultaneous diffuse reflection infrared spectroscopy and X-ray pair distribution function measurements journal December 2013
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 journal March 2014
Combined fitting of small- and wide-angle X-ray total scattering data from nanoparticles: benefits and issues journal March 2014
On the estimation of statistical uncertainties on powder diffraction and small-angle scattering data from two-dimensional X-ray detectors journal July 2014
Structural analysis of lignin-derived carbon composite anodes journal September 2014
Modelling pair distribution functions (PDFs) of organic compounds: describing both intra- and intermolecular correlation functions in calculated PDFs journal January 2015
Calibration and data collection protocols for reliable lattice parameter values in electron pair distribution function studies journal January 2015
QUALX2.0 : a qualitative phase analysis software using the freely available database POW_COD journal February 2015
The fast azimuthal integration Python library: pyFAI journal March 2015
X-ray Intermolecular Structure Factor ( XISF ): separation of intra- and intermolecular interactions from total X-ray scattering data journal May 2015
Fast synthesis and refinement of the atomic pair distribution function journal May 2015
In situ X-ray diffraction environments for high-pressure reactions journal July 2015
The atomic scale structure of graphene powder studied by neutron and X-ray diffraction journal August 2015
Applications of principal component analysis to pair distribution function data journal October 2015
DShaper : an approach for handling missing low- Q data in pair distribution function analysis of nanostructured systems journal October 2015
Identifying and quantifying amorphous and crystalline content in complex powdered samples: application to archaeological carbon blacks journal March 2016
Small-angle scattering and scale-dependent heterogeneity journal June 2016
Modelling of glass-like carbon structure and its experimental verification by neutron and X-ray diffraction journal February 2017
SUePDF : a program to obtain quantitative pair distribution functions from electron diffraction data journal February 2017
Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique journal April 2017
Advancing reverse Monte Carlo structure refinements to the nanoscale journal October 2017
Combinatorial appraisal of transition states for in situ pair distribution function analysis journal November 2017
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ journal February 2018
Analysis of stacking disorder in ice I using pair distribution functions journal July 2018
PDFgetN3 : atomic pair distribution functions from neutron powder diffraction data using ad hoc corrections journal August 2018
Differential evolution and Markov chain Monte Carlo analyses of layer disorder in nanosheet ensembles using total scattering journal September 2018
xINTERPDF : a graphical user interface for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data journal September 2018
Wide-angle X-ray scattering combined with pair distribution function analysis of pyrolyzed wood journal February 2019
Full-profile search–match by the Rietveld method journal May 2019
POWGEN: rebuild of a third-generation powder diffractometer at the Spallation Neutron Source journal October 2019
A simple correction for the parallax effect in X-ray pair distribution function measurements journal September 2019
Exact and fast calculation of the X-ray pair distribution function journal May 2020
SAS PDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data journal May 2020
New capabilities for enhancement of RMCProfile : instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method journal November 2020
Illustrated formalisms for total scattering data: a guide for new practitioners journal February 2021
Generating the atomic pair distribution function without instrument or emission profile contributions journal February 2021
Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions journal March 2021
Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing journal May 2021
Validation of non-negative matrix factorization for rapid assessment of large sets of atomic pair distribution function data journal April 2021
Beamline P02.1 at PETRA III for high-resolution and high-energy powder diffraction journal April 2015
Data Analysis WorkbeNch ( DAWN ) journal April 2015
Computer-assisted area detector masking journal January 2017
Understanding the instrumental profile of synchrotron radiation X-ray powder diffraction beamlines journal April 2017
Atomic pair distribution function at the Brazilian Synchrotron Light Laboratory: application to the Pb 1– x La x Zr 0.40 Ti 0.60 O 3 ferroelectric system journal July 2017
Time-resolved pair distribution function analysis of disordered materials on beamlines BL04B2 and BL08W at SPring-8 journal September 2018
ID15A at the ESRF – a beamline for high speed operando X-ray diffraction, diffraction tomography and total scattering journal January 2020
Fast operando X-ray pair distribution function using the DRIX electrochemical cell journal July 2020
Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films journal July 2015
Pair distribution functions of amorphous organic thin films from synchrotron X-ray scattering in transmission mode journal July 2017
Local atomic structure of thin and ultrathin films via rapid high-energy X-ray total scattering at grazing incidence journal February 2019
Time-resolved grazing-incidence pair distribution functions during deposition by radio-frequency magnetron sputtering journal February 2019
On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model journal August 2020
Synchrotron total-scattering data applicable to dual-space structural analysis journal March 2021
Report on the sixth blind test of organic crystal structure prediction methods
  • Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 4 https://doi.org/10.1107/S2052520616007447
journal August 2016
Towards quantitative treatment of electron pair distribution function
  • Gorelik, Tatiana E.; Neder, Reinhard; Terban, Maxwell W.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 75, Issue 4 https://doi.org/10.1107/S205252061900670X
journal August 2019
Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations
  • Schlesinger, Carina; Hammer, Sonja M.; Gorelik, Tatiana E.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 76, Issue 3 https://doi.org/10.1107/S2052520620003984
journal May 2020
Magnetic pair distribution function analysis of local magnetic correlations journal December 2013
Algorithm for systematic peak extraction from atomic pair distribution functions journal May 2015
Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems journal September 2015
Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function journal January 2016
Observing structural reorientations at solvent–nanoparticle interfaces by X-ray diffraction – putting water in the spotlight journal October 2016
Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers journal June 2018
A numerical method for deriving shape functions of nanoparticles for pair distribution function refinements journal June 2018
Using a machine learning approach to determine the space group of a structure from the atomic pair distribution function journal June 2019
Algorithm for distance list extraction from pair distribution functions journal August 2019
Cluster-mining : an approach for determining core structures of metallic nanoparticles from atomic pair distribution function data journal January 2020
Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models journal April 2020
Texture corrections for total scattering functions journal March 2020
A cloud platform for atomic pair distribution function analysis: PDFitc journal January 2021
Arc-Detector: Design of a CdTe photon-counting detector for the X-ray Pair Distribution Function beamline at Diamond Light Source conference October 2019
FOURIER ANALYSIS OF X-RAY PATTERNS OF VITREOUS SiO 2 AND B 2 O 2 journal January 1936
Structural Studies of Several Distinct Metastable Forms of Amorphous Ice journal August 2002
An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface journal January 2004
Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems journal August 2008
Universal solvent restructuring induced by colloidal nanoparticles journal January 2015
Observed Diffraction Pattern and Proposed Models of Liquid Water journal August 1969
Atom Pair Distribution Functions of Liquid Water at 25 C from Neutron Diffraction journal September 1982
Direct Determination of Ionic Solvation from Neutron Diffraction journal September 1982
Conjugated Polymer Films for Gas Separations journal June 1991
Atomic electron tomography: 3D structures without crystals journal September 2016
Polyaniline: Synthesis, properties, and application journal July 2014
Multiscale Materials Modeling in an Industrial Environment journal June 2016
R factors in Rietveld analysis: How good is good enough? journal March 2006
The Radial Distribution Functions of Water as Derived from Radiation Total Scattering Experiments: Is There Anything We Can Say for Sure? journal January 2013
Rosalind Franklin's work on coal, carbon, and graphite journal March 2001
New directions in pharmaceutical amorphous materials and amorphous solid dispersions, a tribute to Professor George Zografi – Proceedings of the June 2016 Land O’Lakes Conference journal August 2017
Predicting Density of Amorphous Solid Materials Using Molecular Dynamics Simulation journal February 2020
Structure Changes Induced by the Milling of Crystalline Polymers journal July 1979
Effects of Radiation on the Structure of Polypropylene journal August 1981
Radial Distribution Function Study for Ethylene–Propylene Random Copolymer by X-Ray Diffraction Method journal September 1981
Terminology of metal–organic frameworks and coordination polymers (IUPAC Recommendations 2013) journal July 2013
Experimentally consistent atomistic modeling of bulk and local structure in liquids and disordered materials by empirical potential structure refinement journal January 2008
Die Atomverteilung im glasigen roten Phosphor: XVII. Über Struktur und Eigenschaften der Halbmetalle journal January 1967
Pillared metal(IV) phosphate-phosphonate extraction of actinides journal June 2012
X-Ray Diffraction of Vitreous Silica journal December 1933
Atomic pair distribution function analysis of materials containing crystalline and amorphous phases journal December 2005
Instrumental profile of MYTHEN detector in Debye-Scherrer geometry journal December 2010
Local atomic order in sodium p -chlorobenzenesulfonate monohydrate studied by pair distribution function analyses and lattice-energy minimisations journal February 2012
On the use of laboratory X-ray diffraction equipment for Pair Distribution Function (PDF) studies journal May 2012
Development of the local and average structure of a V–Mo–Nb oxide catalyst with Mo 5 O 14 -like structure during synthesis from nanostructured precursors journal May 2012
Static disorder and local structure in zinc(II) isonicotinate, a quartzlike metal–organic framework journal May 2012
Quantitative nanostructure characterization using atomic pair distribution functions obtained from laboratory electron microscopes journal May 2012
Structural analysis of complex materials using the atomic pair distribution function — a practical guide journal January 2003
Investigations on the Structure of Fluid Methane by Neutron Diffraction Experiments journal June 2007
Emerging operando and x-ray pair distribution function methods for energy materials development journal March 2016
Analysis of Disordered Materials Using Total Scattering and the Atomic Pair Distribution Function journal January 2006
Atomic Pairwise Distribution Function Analysis of the Amorphous Phase Prepared by Different Manufacturing Routes journal January 2012
The Use of Scattering Data in the Study of the Molecular Organisation of Polymers in the Non-Crystalline State journal December 2020
Drug Solubility: Importance and Enhancement Techniques journal July 2012
A Review of High-Energy X-Ray Diffraction from Glasses and Liquids journal January 2012
Fundamental parameters line profile fitting in laboratory diffractometers journal January 2004

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