tsukuba

db/citations.yml

@@ -1831,7 +1831,15 @@ billi;lsfd98:
   wwwlanl: ''
   year: '1998'
 billi;m24:
-  ackno: ''
+  ackno: The authors thank Dr. Sanjit Ghose for help with the synchrotron experiments,
+    including designing and constructing a temperature stage. I.H.B. thanks Kinnari
+    M. Shah, Eliza Dach, and Sherry Zhang for useful conversations and Marshall Tekell
+    for help with SAXS measurements. Work in the Yip lab was based upon work supported
+    by the US Department of Energy, Office of Science, Basic Energy Sciences under
+    award no. DE-SC0024574. Work in the Billinge group in the Applied Physics and
+    Applied Mathematics Department was supported by the US Department of Energy, Office
+    of Science, Office of Basic Energy Sciences under contract no. DE-SC0024141. C.H.T.
+    acknowledges support from the US Bureau of Reclamation, no.R23AC00435.
   author:
     - Ian Henry Billinge
     - Gabriel D. Barbosa
@@ -1840,16 +1848,16 @@ billi;m24:
     - C. Heath Turner
     - Simon J. L. Billinge
     - Ngai Yin Yip
-  doi: ''
+  doi: 10.1016/j.matt.2024.09.023
   entrytype: article
-  facility: ''
+  facility: nslsii, xpd, pdf
   grant: doeneutron23
   journal: Matter
-  month: mar
+  month: jan
   nb: ''
-  note: Submitted
   number: ''
-  pages: ''
+  optnote: Submitted
+  pages: 1--12
   professional_summary: 'An emerging technology for obtaining pure water from highly
     saline brines, and also for chemical extractions from similar feedstocks, is to
     use thermal solvent swing extraction (TSSE) methods.  These rely on liquids with
@@ -1870,9 +1878,9 @@ billi;m24:
   tags: amine, liquid, lcst
   title: A structural underpinning of the lower critical solution temperature (LCST)
     behavior behind temperature-switchable liquids
-  url: ''
-  volume: ''
-  year: '2024'
+  url: https://doi.org/10.1016/j.matt.2024.09.023
+  volume: '8'
+  year: '2025'
 billi;mrssp99:
   author:
     - Billinge, S. J. L.
@@ -11315,6 +11323,29 @@ shi;jpcc13:
   wwwemail: ''
   wwwpub: http://slapper.apam.columbia.edu/bib-eu9iifae/papers/shi_jpcc13.pdf
   year: '2013'
+shi;m24:
+  ackno: tbd
+  author:
+    - Changmin Shi
+    - Simon J. L. Billinge
+  doi: ''
+  entrytype: article
+  facility: ''
+  grant: doeneutron23
+  journal: Matter
+  month: tbd
+  nb: ''
+  note: Submitted
+  number: ''
+  pages: ''
+  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: ''
+  year: '2024'
 shi;nm13i:
   author:
     - Shi, X.
@@ -11880,34 +11911,31 @@ taher;mrsb23:
 tao;cm23:
   ackno: Use of the National Synchrotron Light Source II, Brookhaven National Laboratory,
     was supported by the U.S. Department of Energy, Office of Science, Office of Basic
-    Energy Sciences, under Contract No. DE-SC0012704. PDF analysis, modeling and writing
-    were supported by the U.S. National Science Foundation through grant DMREF-1922234.
-    Nanocrystal synthesis was supported by funding from Ghent University
+    Energy Sciences, under Contract No. DE-SC0012704. Nanocrystal synthesis was supported
+    by funding from Ghent University
   author:
     - Songsheng Tao
     - Jonas Billet
     - Jonathan De Roo
     - Simon J. L. Billinge
-  doi: ''
+  doi: 10.1021/acs.chemmater.3c03002
   entrytype: article
   facility: nslsii, xpd
-  grant: dmref19
+  grant: doeneutron23
   journal: Chem Mater
-  month: tbd
-  nb: ' art '
-  note: submitted
+  month: oct
+  nb: ''
   number: ''
-  optannote: ''
-  optwwwlanl: ''
+  optnote: submitted
   pages: ''
   synopsis: A detailed case study is presented in how to model nanoparticle stucture
     from the  PDF using diffpy cmi and attenuated crystal models
   tags: tio2, nanoparticle, oxide_nanoparticle, modeling
   title: 'Rapid modeling of the local structure of metal oxide nanoparticles from
     {PDF} data: A Case Study using {TiO$_2$} nanoparticles'
-  url: ''
+  url: https://pubs.acs.org/doi/full/10.1021/acs.chemmater.3c03002
   volume: ''
-  year: '2023'
+  year: '2024'
 terba;cec22:
   ackno: DH and MM would like to thank University of Trieste for partially funding
     this study through the “Fondo per la Ricerca di Ateneo (FRA 2020)” grant scheme.

db/people.yml

@@ -1701,7 +1701,7 @@ fatassi:
 fballerini:
   active: true
   aka: []
-  avatar: https://github.com/filippo1598.png
+  avatar: https://github.com/fil158.png
   bio: bio
   education: []
   email: filippo.ballerini@unimi.it
@@ -1713,7 +1713,7 @@ fballerini:
       group: bg
       advisor: sbillinge
       status: visitor-unsupported
-  github_id: filippo1598
+  github_id: fil158
   grp_mtg_active: true
   name: Filippo Ballerini
   orcid_id: 0009-0006-7970-7341

db/presentations.yml

@@ -5768,25 +5768,30 @@
   title: 'Watching real materials in Action: everything, everywhere, all at once'
   type: colloquium
 2411sb_shivnadarinstitutionofeminence-delhincr,india:
-  abstract: "Density functional theory has revolutionized our understanding of materials. but can it also lead 
-    us astray when it gets things wrong?  We understand that DFT is approximate because of the poorly determined 
-    exchange correlation functional.  However, in this talk I would like to bring up another issue that I 
-    think does not get sufficient attention: that DFT is generally carried out on the average structure of a 
-    material. What I mean by average structure is that the inputs to DFT are generally the crystal structure of 
-    the material.  The crystal structure is a periodically averaged version of the actual structure.  In the 
-    absence of disorder the average structure and the actual structure are the same.  However, in the presence 
-    of defects and other non-periodic components to the structure, the actual structure is different from the 
-    average structure, so we are feeding DFT the wrong structure.  Does this matter?  In other words, if 
-    there are small defects, is the DFT electronic structure a good starting point and we can perturbatively 
-    find the actual behavior?  I will argue that actually this is not the case in general, because the 
-    average of the properties is not equal to the properties of the average. This is strictly true even if 
-    the defects are small (e.g., phonons) but in practice is probably not a big deal.  However, local 
-    structural measurements using x-ray and neutron total scattering and PDF measurements, often indicate 
-    that materials with interesting properties have quite highly perturbed broken symmetry local structures.  
-    In this case, DFT can yield qualitatively incorrect predictions of properties, as we will discuss.  
-    However, emerging methods that use machine-learned potentials open the door to methods that can address 
-    this issue in practice.  I am not an expert in DFT, so this talk is more a call-to-arms and a description 
-    of the problem rather than describing actual solutions."
+  abstract: 'Density functional theory has revolutionized our understanding of materials.
+    but can it also lead us astray when it gets things wrong?  We understand that
+    DFT is approximate because of the poorly determined exchange correlation functional.  However,
+    in this talk I would like to bring up another issue that I think does not get
+    sufficient attention: that DFT is generally carried out on the average structure
+    of a material. What I mean by average structure is that the inputs to DFT are
+    generally the crystal structure of the material.  The crystal structure is a periodically
+    averaged version of the actual structure.  In the absence of disorder the average
+    structure and the actual structure are the same.  However, in the presence of
+    defects and other non-periodic components to the structure, the actual structure
+    is different from the average structure, so we are feeding DFT the wrong structure.  Does
+    this matter?  In other words, if there are small defects, is the DFT electronic
+    structure a good starting point and we can perturbatively find the actual behavior?  I
+    will argue that actually this is not the case in general, because the average
+    of the properties is not equal to the properties of the average. This is strictly
+    true even if the defects are small (e.g., phonons) but in practice is probably
+    not a big deal.  However, local structural measurements using x-ray and neutron
+    total scattering and PDF measurements, often indicate that materials with interesting
+    properties have quite highly perturbed broken symmetry local structures. In this
+    case, DFT can yield qualitatively incorrect predictions of properties, as we will
+    discuss. However, emerging methods that use machine-learned potentials open the
+    door to methods that can address this issue in practice.  I am not an expert in
+    DFT, so this talk is more a call-to-arms and a description of the problem rather
+    than describing actual solutions.'
   authors:
     - sbillinge
   begin_date: 2024-11-10
@@ -5797,8 +5802,8 @@
   project:
     - all
   status: accepted
-  title: 'All density functional theory ({DFT}) is wrong: the average of the properties
-    $\ne$ the properties of the average'
+  subtitle: the average of the properties $\ne$ the properties of the average
+  title: All density functional theory ({DFT}) is wrong
   type: invited
 2411sb_tsukuba,japan:
   abstract: At the heart of materials science studies for next generation materials