Merge pull request #562 from sbillinge/activity

activity

db/citations.yml

@@ -219,6 +219,50 @@ andon;c;tacolt17:
   wwwemail: ''
   wwwpub: http://slapper.apam.columbia.edu/bib-eu9iifae/papers/17andoni17a.pdf
   year: '2017'
+anker;actaa23:
+  ackno: This work is part of a project that has received funding from the European
+    Research Council (ERC) under the European Union's Horizon 2020 Research and Innovation
+    Programme (grant agreement No. 804066). Work in the Billinge group was supported
+    by the U.S. National Science Foundation through grant DMREF-1922234. We are grateful
+    to the Villum Foundation for financial support through a Villum Young Investigator
+    grant (VKR00015416). Funding from the Danish Ministry of Higher Education and
+    Science through the SMART Lighthouse is gratefully acknowledged. We acknowledge
+    MAX IV Laboratory for time on Beamline DanMAX under Proposal 20200731. We acknowledge
+    DESY (Hamburg, Germany), a member of the Helmholtz Association HGF, for the provision
+    of experimental facilities. Parts of this research were carried out at beamline
+    P02.1 at Petra III, and we thank Martin Etter, Jozef Bednarcik for assistance
+    in using the beamline
+  author:
+    - Andy S. Anker
+    - Ulrik Friis-Jensen
+    - Frederik L. Johansen
+    - Simon J. L. Billinge
+    - Kirsten M. Ø. Jensen
+  doi: ''
+  entrytype: article
+  facility: desy, petraiii, p02.1
+  grant: dmref19
+  journal: Acta Crystallogr. A
+  month: nov
+  nb: ''
+  note: submitted
+  notes: ''
+  number: ''
+  optannote: ''
+  optnote: ''
+  optwwwlanl: ''
+  pages: ''
+  synopsis: The problem of finding atomic cluster models for PDFs with just a few
+    peaks is addressed.  The approach taken is similar to the related paper that describes
+    a machine learning (ML) approach called ML-Motex.  However, in the current case
+    a non-ML approach is taken which turns out to be orders of magnitude faster than
+    the ML approach showing that ML is not always the answer.
+  tags: ml, cluster,  nanoparticle
+  title: 'ClusterFinder: A fast tool to find cluster structures from pair distribution
+    function data'
+  url: ''
+  volume: ''
+  year: '2023'
 anker;hdcc20:
   author:
     - Andy S. Anker

db/grants.yml

@@ -1185,13 +1185,13 @@
   amount: 51500
   awardnr: n/a
   begin_date: 2022-03-01
-  end_date: 2025-02-28
+  end_date: 2023-02-28
   funder: International Union of Crystallography
   team:
     - institution: columbiau
       name: Simon Billinge
       position: pi
-      subaward_amount: 54000
+      subaward_amount: 51500
   title: Towards a machine readable literature
 22_tri:
   amount: 290000

db/institutions.yml

@@ -373,9 +373,11 @@ caltech:
       name: Department of Chemistry
     meche:
       name: Department of Mechanical Engineering
+    matsci:
+      name: Materials Science
   name: California Institute of Technology
   state: CA
-  updated: 2023-10-19 15:08:11.137858
+  updated: 2023-11-05 09:36:25.851282
   uuid: 437a804a-80b9-4a04-ae87-29c6ed99612a
   zip: '91125'
 cas:
@@ -1124,6 +1126,18 @@ ill:
   state: ''
   street: 71 Avenue des Martyrs
   zip: '38000'
+indianau:
+  city: Bloomington
+  country: USA
+  date: 2023-11-05
+  departments:
+    physics:
+      name: Department of Physics
+  name: Indiana University
+  state: IN
+  updated: 2023-11-05 09:32:50.934448
+  uuid: a69e338a-a9c7-4115-a4e6-e4021f822fc4
+  zip: '47408 '
 instituteofphysicschineseacademyofsciences:
   aka:
     - IoP-CAS

db/people.yml

@@ -4574,6 +4574,12 @@ sbillinge:
       role: member
       other:
         - CHEX at CHESS, Cornell University
+    - type: profession
+      name: External examiner, PhD Thesis committee, Dan Foley, Johns Hopkins University
+      month: 10
+      year: 2023
+      role: examiner
+      other: []
     - type: profession
       name: Chair and organizer for the NSF-funded workshop Scientific Opportunities
         and Instrumentation Needs for Next Generation Materials Genomics Based Materials

db/presentations.yml

@@ -5057,6 +5057,92 @@
   status: accepted
   title: Prospects for autonomous materials discovery guided by in situ diffraction
   type: invited
+2311sb_dectris,baden,switzerland:
+  abstract: Hard x-rays tend to make experiments easy.  They are penetrating allowing
+    in situ, operando and spatially resolved measurements.  Large regions of reciprocal
+    space can be covered rapidly opening the door to high real-space resolution total
+    scattering measurements.  Absorption is lower making corrections easier, and resulting
+    beam damage of the sample is less of a worry.  These things tend to make us greedy
+    though.  We now want to put operating batteries in the beam and study spatially
+    resolved labs-on-chip, do real-time autonomous experiments and use computed tomography
+    to see diffraction from cross-sections of bulk samples.  These developments, powered
+    by wonderful source and detector developments, present major challenges on the
+    data analysis side.  Now we are putting heterogeneous devices in the beam and
+    getting signals from different parts of them.  We have bad powder averages (spotty
+    data) because we can't spin the battery, and single crystal spots coming from
+    some component in the setup that happens to be in the way of the beam.  We have
+    unknown and unexpected phases coming and going, and want to extract tiny signals
+    from large backgrounds. I will take this opportunity to discuss some of the data
+    analysis, algorithmic and computational developments that are helping us to overcome
+    these challenging situations and not only recovering from "bad data", but also
+    turning bad data into good data.  Spotty powder patterns have more information
+    in them than smooth powder rings.  Normally, data that contain more information
+    would be thought as "better" than data with less, but it is considered bad because
+    we don't have great ways to extract that information.  I will describe some new
+    approaches, algorithmic, statistical, machine learning and otherwise, that are
+    helping us move the goalposts in this domain, which can open up new opportunities
+    for studying complex heterogeneous samples with hard x-rays.
+  authors:
+    - sbillinge
+  begin_date: 2023-11-10
+  end_date: 2023-11-10
+  location: Dectris, Baden, Switzerland
+  meeting_name: Howard Flack Award Lecture
+  notes: []
+  project:
+    - all
+  status: accepted
+  title: Watching real materials in real devices with the atomic pair distribution
+    function ({PDF}),
+  type: award
+2311sb_epflsion,switzerland:
+  abstract: Nanoparticles, nanoporous materials and nanostructured bulk materials
+    are at the heart of next generation technological solutions in sustainable energy,
+    effective new pharmaceuticals, and environmental remediation.    Their study involves
+    going beyond traditional crystallography to understand local arrangements of atoms
+    on different length-scales.  This lecture will explore this problem, and describe
+    recent developments in solutions based on total scattering methods such as the
+    atomic pair distribution function (PDF) method.  They will explore the state of
+    the art in time and spatially resolved studies of heterogeneous samples, operando
+    measurements from operating devices, developments in ultra-fast pump-probe PDF
+    measurements using x-ray free electron lasers, and latest approaches in data interpretation
+    using machine learning and artificial intelligence.
+  authors:
+    - sbillinge
+  begin_date: 2023-11-06
+  end_date: 2023-11-06
+  location: EPFL Sion, Switzerland
+  meeting_name: Howard Flack Award Lecture
+  notes: []
+  project:
+    - all
+  status: accepted
+  title: 'Real Materials in Action: studying structure on different length and timescales'
+  type: award
+2311sb_eth,zurich,switzerland:
+  abstract: Nanoparticles, nanoporous materials and nanostructured bulk materials
+    are at the heart of next generation technological solutions in sustainable energy,
+    effective new pharmaceuticals, and environmental remediation.    Their study involves
+    going beyond traditional crystallography to understand local arrangements of atoms
+    on different length-scales.  This lecture will explore this problem, and describe
+    recent developments in solutions based on total scattering methods such as the
+    atomic pair distribution function (PDF) method.  They will explore the state of
+    the art in time and spatially resolved studies of heterogeneous samples, operando
+    measurements from operating devices, developments in ultra-fast pump-probe PDF
+    measurements using x-ray free electron lasers, and latest approaches in data interpretation
+    using machine learning and artificial intelligence.
+  authors:
+    - sbillinge
+  begin_date: 2023-11-09
+  end_date: 2023-11-09
+  location: ETH, Zurich, Switzerland
+  meeting_name: Howard Flack Award Lecture
+  notes: []
+  project:
+    - all
+  status: accepted
+  title: 'Real Materials in Action: studying structure on different length and timescales'
+  type: award
 2311sb_johannesburg,southafrica:
   abstract: Nanoparticles, nanoporous materials and nanostructured bulk materials
     are at the heart of next generation technological solutions in sustainable energy,
@@ -5085,31 +5171,93 @@
     function (PDF)
   type: invited
   webinar: true
-2311sb_switzerland:
-  abstract: 'Nanoparticles, nanoporous materials and nanostructured bulk materials
-    are at the heart of next generation technological solutions in sustainable energy,
-    effective new pharmaceuticals, and environmental remediation.    Their study involves
-    going beyond traditional crystallography to understand local arrangements of atoms
-    on different length-scales.  These lectures will explore this problem, and describe
-    recent developments in solutions based on total scattering methods such as the
-    atomic pair distribution function (PDF) method.  They will explore the state of
-    the art in time and spatially resolved studies of heterogeneous samples, operando
-    measurements from operating devices, developments in ultra-fast pump-probe PDF
-    measurements using x-ray free electron lasers, and latest approaches in data interpretation
-    using machine learning and artificial intelligence.  '
+2311sb_paulscherrerinstitute,switzerland:
+  abstract: Material properties depend sensitively on the atomic structure, and on
+    the local structure.  The local structure may a symmetry breaking in a crystal,
+    an explicit nanocrystalline or nanoporous sample or even an amorphous or liquid
+    material.  We now have powerful tools for studying such materials, many based
+    on the atomic pair distribution function analysis (PDF) of x-ray, neutron and
+    electron diffraction data.  This approach has traditionally leaned heavily on
+    the assumption that the average scattering is isotropic, and any heterogeneities
+    in the sample are averaged over.  In this talk we explore extensions to the method
+    to allow it to be used to understand the heterogeneities.  The most obvious is
+    the ability to carry out spatially resolved PDF measurements, which we have been
+    able to do for some time now.  I will review these developments, spending more
+    time on a recent advance that allowed us to to make spatial PDF maps in an electron
+    microscopy with a lateral resolution of around 10 nm.  Also challenging is if
+    the sample has orientational heterogeneities, for example, it is a powder sample
+    but with some preferred orientation.  We have developed the equations that propagate
+    the orientational distribution function (ODF) through the Fourier transform allowing
+    us to study the ODF in real-space and to obtain a real-space equivalent of a pole
+    figure.  Finally, if we allow ourselves to imagine that material whose structure
+    depends on the time-scale that it is probed on is a kind of temporal heterogeneity,
+    we have also demonstrated an approach, variable-shutter PDF (vsPDF), that allows
+    us to probe the structure with different time-resolutions.  I will illustrate
+    this with the example of GeTe, a not-so-simple binary compound.
   authors:
     - sbillinge
-  begin_date: 2023-11-06
+  begin_date: 2023-11-10
   end_date: 2023-11-10
-  location: Switzerland
-  meeting_name: Howard Flack Prize Lectures of the Swiss Society for Crystallographic
-  notes:
-    - 6 lectures in 5 days.  The actual lecture titles and institutions will be put
-      separately
+  location: Paul Scherrer Institute, Switzerland
+  meeting_name: Howard Flack Award Lecture
+  notes: []
   project:
     - all
   status: accepted
-  title: 'Real Materials in Action: studying structure on different length and timescales'
+  title: Local structural analysis when a material has spatial, temporal and orientational
+    heterogeneities
+  type: award
+2311sb_universityofbasel,basel,switzerland:
+  abstract: Nanoparticles and nanostructures are at the heart of next generation technological
+    solutions in sustainable energy, effective new pharmaceuticals and environmental
+    remediation.  A key to making progress is to be able to understand the nanoparticle
+    structure, the arrangements of atoms in the nanoparticles and nanoscale structures.
+    Also critical is understanding the distribution of the nanoparticles and how they
+    change in time as devices run and reactions take place.  We use advanced x-ray,
+    neutron and electron scattering methods to get at this problem.  I will talk about
+    these methods and show some recent success-stories in the fields of sustainable
+    energy, pharmaceuticals and cultural heritage preservation.  However, I will also
+    discuss the fundamental limitations on our ability to extract information from
+    the data and how we are now turning to machine learning and artificial intelligence
+    techniques to give more insights.
+  authors:
+    - sbillinge
+  begin_date: 2023-11-08
+  end_date: 2023-11-08
+  location: University of Basel, Basel, Switzerland
+  meeting_name: Howard Flack Award Lecture
+  notes: []
+  project:
+    - all
+  status: accepted
+  title: 'From saving pharmaceuticals to saving priceless historical artefacts via
+    saving the planet: understanding nanostructure with x-rays and algorithms'
+  type: award
+2311sb_universityofbern,bern,switzerland:
+  abstract: Nanoparticles and nanostructures are at the heart of next generation technological
+    solutions in sustainable energy, effective new pharmaceuticals and environmental
+    remediation.  A key to making progress is to be able to understand the nanoparticle
+    structure, the arrangements of atoms in the nanoparticles and nanoscale structures.
+    Also critical is understanding the distribution of the nanoparticles and how they
+    change in time as devices run and reactions take place.  We use advanced x-ray,
+    neutron and electron scattering methods to get at this problem.  I will talk about
+    these methods and show some recent success-stories in the fields of sustainable
+    energy, pharmaceuticals and cultural heritage preservation.  However, I will also
+    discuss the fundamental limitations on our ability to extract information from
+    the data and how we are now turning to machine learnging and articifical intelligence
+    techniques to give more insights.
+  authors:
+    - sbillinge
+  begin_date: 2023-11-07
+  end_date: 2023-11-07
+  location: University of Bern, Bern, Switzerland
+  meeting_name: Howard Flack Award Lecture
+  notes: []
+  project:
+    - all
+  status: accepted
+  title: 'From saving pharmaceuticals to saving priceless historical artefacts via
+    saving the planet: understanding nanostructure with x-rays and algorithms'
   type: award
 2312sb_aspencenterforphysics,aspen,co:
   abstract: tbd