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margo and Till papers added to citations
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219 changes: 176 additions & 43 deletions db/citations.yml
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Expand Up @@ -1437,6 +1437,9 @@ billi;cec10:
optannote: ''
optwwwlanl: ''
pages: 1366--1368
synopsis: the original paper that demonstrated the utility of using PDF with high
real-space resolution to look at organic and pharma compounds
tags: pharma, organics
title: Characterisation of amorphous and nanocrystalline molecular materials by
total scattering
url: http://pubs.rsc.org/en/Content/ArticleLanding/2010/CE/b915453a
Expand Down Expand Up @@ -3939,6 +3942,9 @@ davis;cgd13:
optnote: to be published
optwwwlanl: ''
pages: 4239–4244
synopsis: A test of using PDF to do quantitative phase analysis of crystalline and
amorphous drugs using sulfamerazine as an example
tags: organics, pharma
title: 'Towards phase quantification at the nanoscale using the total scattering
pair distribution function {(TSPDF)} method: recrystallization of cryomilled sulfamerazine'
url: http://pubs.acs.org/doi/abs/10.1021/cg400179p
Expand Down Expand Up @@ -4308,6 +4314,10 @@ dykhn;phmr11:
optnote: ''
optwwwlanl: ''
pages: 1041--1048
synopsis: The paper that explored how PDFs become less useful as the Qmax gets less
and less, so Mo and Ag Kalpha is preferred over Cu, and in the latter case, going
to high angle is preferred
tags: organics, pharma
title: Data requirements for the reliable use of atomic pair distribution functions
in amorphous pharmaceutical fingerprinting
url: http://link.springer.com/article/10.1007/s11095-010-0350-0
Expand Down Expand Up @@ -8481,9 +8491,11 @@ llan;sbm;prm24:
optannote: ''
optwwwlanl: ''
pages: ''
synopsis: Introduce a continuous symmetry breaking measure based on Jensen-Shannon divergence
synopsis: Introduce a continuous symmetry breaking measure based on Jensen-Shannon
divergence
tags: symmetry_breaking
title: A continuous symmetry breaking measure for finite clusters using Jensen-Shannon divergence
title: A continuous symmetry breaking measure for finite clusters using Jensen-Shannon
divergence
url: https://arxiv.org/abs/2410.21880
volume: ''
year: '2024'
Expand Down Expand Up @@ -8787,6 +8799,68 @@ mcgur;prb04:
wwwemail: ' sb2896@columbia.edu'
wwwpub: http://slapper.apam.columbia.edu/bib-eu9iifae/papers/mcgur_prb04.pdf
year: '2004'
mfeuer;unpub24:
ackno: This work was primarily supported by the NSF through the Columbia University
Materials Research Science and Engineering Center (MRSEC) on Precision-Assembled
Quantum Materials DMR-2011738. Magnetic measurements were supported as part of
Programmable Quantum Materials, an Energy Frontier Research Center funded by the
DOE, Office of Science, Basic Energy Sciences (Award DE-SC0019443). This research
used resources of beamline 28-ID-1 of the National Synchrotron Light Source II,
a U.S. Department of Energy (DOE) Office of Science User Facility operated for
the DOE Office of Science by Brookhaven National Laboratory under Contract No.
DE-SC0012704. PDF analysis in the Billinge group was supported by U.S. Department
of Energy, Office of Science, Office of Basic Energy Sciences (DOE-BES) under
contract No. DE-SC0024141. We thank Maya Nair for her help with the XPS run at
Advanced Science Research Center of City University of New York. We thank Louise
Bolge for help with ICP-MS. M.L.F. is supported by the NSF Graduate Research Fellowship
Program (DGE-2036197). The PPMS used to perform magnetic susceptibility measurements
was purchased with financial support from the NSF through a supplement to award
DMR-1751949. The Columbia University Shared Materials Characterization Laboratory
(SMCL) was used extensively for this research. The authors are grateful to Columbia
University for the support of this facility
author:
- Margalit L. Feuer
- Morgan Thinel
- Xiong Huang
- Zhi-Hao Cui
- Yinming Shao
- Asish K. Kundu
- Daniel G. Chica
- Myung-Geun Han
- Rohan Pokratath
- Evan J. Telford
- Jordan Cox
- Emma York
- Saya Okuno
- Chun-Ying Huang
- Colin P. Nuckolls
- Cory R. Dean
- Simon J. L. Billinge
- Xiaoyang Zhu
- Yimei Zhu
- Dmitri N. Basov
- Andrew J. Millis
- David R. Reichman
- Abhay N. Pasupathy
- Xavier Roy
- Michael E. Ziebel
doi: ''
entrytype: article
facility: nslsii, xpd
grant: doeneutron23
journal: Nature Materials
month: tbd
nb: ''
note: arxiv.org/abs/2412.08631.
number: ''
pages: ''
professional_summary: ''
tags: cdw, 2d-material
title: Doping Induced Charge Density Wave and Ferromagnetism in the van der {Waals}
Semiconductor {CrSBr}
url: https://arxiv.org/abs/2412.08631.
volume: ''
year: '2024'
miao;s16:
abstract: "Structured Abstract\nBACKGROUNDTo understand material properties and
functionality at the most fundamental level, one must know the three-dimensional
Expand Down Expand Up @@ -9108,20 +9182,20 @@ nanarong;npj24:
optnote: ''
optwwwlanl: ''
pages: ''
summary_professional: Interpretable machine learning (ML) provides a
generalizable approach for combining information from multiple heterogeneous
spectra. Random forest models were trained on X-ray absorption near-edge
spectra (XANES), atomic pair distribution functions (PDFs), and both inputs
combined, to extract local atomic environments of transition metal cations
in oxides. Feature importance analysis revealed the most informative regions
in both spectra and how the information is balanced between them. Our approach
enables exploration of information content and can inform experimental design
when choosing between different methods.
synopsis: original paper demonstrating use of interpretable ML for combining
heterogeneous input spectra, XANES and PDF
summary_professional: Interpretable machine learning (ML) provides a generalizable
approach for combining information from multiple heterogeneous spectra. Random
forest models were trained on X-ray absorption near-edge spectra (XANES), atomic
pair distribution functions (PDFs), and both inputs combined, to extract local
atomic environments of transition metal cations in oxides. Feature importance
analysis revealed the most informative regions in both spectra and how the information
is balanced between them. Our approach enables exploration of information content
and can inform experimental design when choosing between different methods.
synopsis: original paper demonstrating use of interpretable ML for combining heterogeneous
input spectra, XANES and PDF
tags: ml, xanes, pdf, random-forest
title: 'Use of machine learning in experiment design for multi-modal analysis of materials:
x-ray absorption near-edge spectra (XANES) and pair distribution functions (PDF)'
title: 'Use of machine learning in experiment design for multi-modal analysis of
materials: x-ray absorption near-edge spectra (XANES) and pair distribution functions
(PDF)'
url: https://doi.org/10.48550/arXiv.2410.17467
volume: ''
year: '2024'
Expand Down Expand Up @@ -10422,7 +10496,7 @@ rakit;am23:
facility: ''
grant: efrc18
journal: Acta Materiala
month: Jan
month: jan
nb: ''
number: ''
optannote: ''
Expand Down Expand Up @@ -10473,7 +10547,7 @@ rakit;jacs20:
facility: aps, 9bm
grant: efrc18
journal: J. Am. Chem. Soc.
month: Nov
month: nov
nb: art, hilight
number: '44'
optannote: ''
Expand Down Expand Up @@ -10578,7 +10652,7 @@ redmo;ecssl12:
wwwemail: ''
wwwpub: http://slapper.apam.columbia.edu/bib-eu9iifae/papers/redmoessl12.pdf
year: '2012'
rijck;unpub22:
rijck;sst22:
ackno: This work was financially supported by the European Union Horizon 2020 Marie
Curie Actions under the project SynFoNY (H2020/2016-722071). H. R. acknowledges
support and funding as postdoctoral fellow fundamental research of the Research
Expand Down Expand Up @@ -10644,7 +10718,7 @@ rijcka;mdpim18:
facility: nslsii, xpd
grant: fwp17, typeB2, fy19
journal: MDPI-Materials
month: Jun
month: jun
nb: typeB2, fy18, typeB2, fy19
number: ''
optannote: ''
Expand Down Expand Up @@ -10745,7 +10819,7 @@ rohani;afm19:
facility: xpd, nslsii
grant: fwp17, typeB2, fy19
journal: Adv. Funct. Mater.
month: Jan
month: jan
nb: typeB2, fy19
number: ''
optannote: ''
Expand Down Expand Up @@ -10893,7 +10967,7 @@ sangi;prm18:
facility: sls, xo6sa, fy18
grant: ' fwp17, typeA, fy18 '
journal: Phys. Rev. Materials
month: Aug
month: aug
nb: typeA, fy18
note: ''
number: ''
Expand Down Expand Up @@ -11008,17 +11082,18 @@ sbilli;m24:
contract No. DE-SC0024141.
author:
- Simon J. L. Billinge
doi: ''
day: '6'
doi: 10.1016/j.matt.2024.06.026
entrytype: article
facility: ''
grant: doeneutron23
journal: Matter
month: apr
month: nov
nb: ''
note: submitted
notes: ''
number: ''
pages: ''
number: '11'
optnote: submitted
pages: 3714--3727
professional_summary: The materials genome project is a major inter-agency initiative
in the USA to use "genomic-like" informatic methods to accelerate the discovery,
development and deployment of new materials in devices. It gets its name from
Expand All @@ -11034,8 +11109,8 @@ sbilli;m24:
synopsis: The PDF is discussed as a possible example of a materials genome
tags: materials_genome, clusterography
title: Do materials have a genome, and if they do, what can be done with it?
url: ''
volume: ''
url: https://doi.org/10.1016/j.matt.2024.06.026
volume: '7'
year: '2024'
scard;aca16:
author:
Expand All @@ -11048,7 +11123,7 @@ scard;aca16:
facility: fy17
grant: 'fwp14 '
journal: Acta Crystallogr. A
month: Nov
month: nov
nb: fy17, typeA
number: ''
optannote: ''
Expand All @@ -11073,10 +11148,10 @@ scher;jac24:
entrytype: article
facility: nslsii, pdf
grant: 3m21
journal: J Appl. Crystallogr.
journal: arXiv
month: tbd
nb: ''
note: submitted
note: 2406.18177
number: ''
pages: ''
professional_summary: Increasingly, there is demand to use laboratory based diffractometers
Expand All @@ -11091,9 +11166,62 @@ scher;jac24:
tags: data_analysis, lab_data, absorption_corretion
title: Protocols for obtaining reliable PDFs from Laboratory x-ray sources using
{PDFgetX3}
url: https://arxiv.org/abs/2406.18177
volume: ''
year: '2024'
scher;sub24:
ackno: 'Work in Prof. Wendy Queen’s group was funded by the Swiss National Science
Foundation under grant number 200021 188536. The authors thank Carlotta Seno for
her helpful input in analyzing the atomic pair distribution functions of Zr-oxo
clusters. M.A. expresses gratitude to the European Research Council (ERC) for
evaluating the project with the reference number 101106377 titled ”CLARIFIER”
and accepting it for funding under the HORIZON TMA MSCA Postdoctoral Fellowships
- European Fellowships. Furthermore, M.A. acknowledges the funding provided by
UK Research and Innovation (UKRI) under the UK government’s Horizon Europe funding
guarantee (Grant Reference: EP/Y023447/1; Organization Reference: 101106377).
B.M. acknowledges funding from the European Union’s Horizon 2020 research and
innovation program under the Marie Skłodowska- Curie grant agreement No. 945363.
SJLB acknowledges funding from the the U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences (DOE- BES) under contract No. DE-SC0024141. The
Swiss Norwegian beamlines (SNBL) at the European Synchrotron Research Facility
(ESRF) are acknowledged for the provision of beamtime and its staff for invaluable
support. The BM31 setup was funded by the Swiss National Science Foundation (grant
206021 189629) and the Research Council of Norway (grant 296087). The total scattering
and x-ray absorption spectroscopy experiments were measured during the beamtime
under proposal number A31-1-205 (https://doi.esrf. fr/10.15151/ESRF-ES-1213114713).'
author:
- Till Schertenleib
- Mehrdad Asgari
- Beatriz Mouri
- Vikram V. Karve
- Timo Felder
- Dragos Stoian
- Volodymyr Bon
- Jian Hao
- Andres Ortega-Guerrero
- Emad Oveisi
- Kumar Varoon Agrawal
- Berend Smit
- Stefan Kaskel
- Simon J. L. Billinge
- Wendy L. Queen
doi: ''
entrytype: article
facility: nslsii, pdf
grant: doeneutron23
journal: Nature Catalysis
month: tbd
nb: ''
note: submitted
number: ''
pages: ''
professional_summary: ''
synopsis: ''
title: 'Anisotropic node distortions in amorphous {MOF}s: low valent {Zr} sites
as catalytic hotspots'
url: ''
volume: ''
year: '2023'
year: '2024'
schmi;jpcm03:
author:
- Schmidt, M.
Expand Down Expand Up @@ -11324,27 +11452,30 @@ shi;jpcc13:
wwwpub: http://slapper.apam.columbia.edu/bib-eu9iifae/papers/shi_jpcc13.pdf
year: '2013'
shi;m24:
ackno: tbd
ackno: S.J.L.B. acknowledges support while writing this paper from the US Department
of Energy, Office of Science, Office of Basic Energy Sciences (DOE-BES) under
contract no. DE-SC002414.
author:
- Changmin Shi
- Simon J. L. Billinge
doi: ''
day: 4
doi: 10.1016/j.matt.2024.10.018
entrytype: article
facility: ''
grant: doeneutron23
journal: Matter
month: tbd
month: dec
nb: ''
note: Submitted
number: ''
pages: ''
number: '12'
optnote: To be Published
pages: p4130-4133
professional_summary: A group working class pedagogy is described as well as personal
anecdotes about different strategies for succhessful implementaion.
synopsis: The approach of group work on worksheets is laid out
tags: teaching, pedagogy
title: Teaching materials science and engineering students in the 21st century
url: ''
volume: ''
url: https://doi.org/10.1016/j.matt.2024.10.018
volume: '7'
year: '2024'
shi;nm13i:
author:
Expand Down Expand Up @@ -11979,9 +12110,9 @@ terba;cec22:
of different polymers has a significant effect on the desolvation. Through the
use of PDF analysis and Raman scattering, the intricate role of specific solvent-polymer
interactions is revealed.
tags: orgranic, drug, food, raman, pharma
tags: organics, drug, food, raman, pharma
title: Controlling desolvation through polymer-assisted grinding
url: https://pubs.rsc.org./en/content/articlehtml/2022/ce/d2ce00162d
url: https://pubs.rsc.org/en/content/articlehtml/2022/ce/d2ce00162d
volume: '24'
year: '2022'
terba;cgd15:
Expand Down Expand Up @@ -12157,7 +12288,9 @@ terba;nan15:
optannote: ''
optwwwlanl: ''
pages: 5480--5487
tags: weak scattering, pharma, solution
synopsis: The paper that showed that using PDFgetX3 we could detect very weak signals
of nanocrystalline drug compounds in an aqueous solution
tags: weak_scattering, pharma, solution, organics
title: Detection and characterization of nanoparticles in suspension at low concentrations
using the x-ray total scattering pair distribution function technique
url: http://dx.doi.org/10.1039/C4NR06486K
Expand Down
2 changes: 1 addition & 1 deletion db/grants.yml
Original file line number Diff line number Diff line change
Expand Up @@ -1197,7 +1197,7 @@
amount: 290000
awardnr: PO-002332
begin_date: 2023-01-01
end_date: 2024-12-31
end_date: 2025-10-31
funder: Toyota Research Institute
team:
- institution: columbiau
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