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[sdpd] A selection of new methods, software (or updates) for SDPD purposes since 2011
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- Subject: [sdpd] A selection of new methods, software (or updates) for SDPD purposes since 2011
- From: Armel Le Bail <armel.le_bail...@univ-lemans.fr> (by way of Armel Le Bail <armel.le_bail...@univ-lemans.fr>)
- Date: Wed, 25 Sep 2013 10:28:46 +0200
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<p>Hi,<br>
<br>
Extracted essentially from the J. Appl. Cryst. and the Powder Diffr. journals :<br>
<br>
EPCryst: a computer program for solving crystal <br>
structures from powder diffraction data<br>
X. Deng and C. Dong<br>
J. Appl. Cryst. (2011). 44, 230-237 [ doi:10.1107/S0021889810053835 ]<br>
Synopsis: A computer program is developed for <br>
solving crystal structures from powder <br>
diffraction data using models generated by an <br>
equivalent position combination algorithm based <br>
on unit-cell content and space-group information.<br>
<br>
Advances in the EXPO2009 systematic decomposition <br>
procedure: an atom-matching-based figure of merit<br>
A. Altomare, C. Cuocci, C. Giacovazzo, A. Moliterni and R. Rizzi<br>
J. Appl. Cryst. (2011). 44, 448-453 [ doi:10.1107/S0021889811010727 ]<br>
Synopsis: A new strategy is described aiming at <br>
identifying the correct structure models among a <br>
large number of feasible trials generated by the <br>
application of direct methods to structure factor <br>
moduli estimated by a powder pattern systematic decomposition procedure.<br>
<br>
Structure determination from powder diffraction <br>
data using a new intensity extraction algorithm<br>
A. Gomez and S. Kycia<br>
J. Appl. Cryst. (2011). 44, 708-713 [ doi:10.1107/S0021889811014348 ]<br>
Synopsis: A new algorithm is proposed for <br>
extracting the relevant structural information <br>
from powder diffraction data. The method does not <br>
attempt to extract the integrated intensities, <br>
but rather it uses a smaller number of <br>
`pseudo-intensities' that contain the same information.<br>
<br>
Analysis of multiple solutions in powder pattern <br>
indexing: the common reciprocal metric tensor approach<br>
H. Kroll, D. Stöckelmann and R. Heinemann<br>
J. Appl. Cryst. (2011). 44, 812-819 [ doi:10.1107/S0021889811019650 ]<br>
Synopsis: Multiple solutions produced by powder <br>
pattern indexing routines are analysed in terms <br>
of a reciprocal metric tensor common to the <br>
solutions. Given one indexing solution, the <br>
approach allows for the generation of further valid indexing solutions.<br>
<br>
Application of a theory for particle statistics <br>
to structure refinement from powder diffraction data<br>
T. Ida and F. Izumi<br>
J. Appl. Cryst. (2011). 44, 921-927 [ doi:10.1107/S0021889811031013 ]<br>
Synopsis: A new methodology is proposed for <br>
structure refinement using powder diffraction <br>
data, from which models for particle statistics <br>
and any other statistical errors can formally be <br>
optimized. Structure parameters optimized by the <br>
method tend to become closer to those obtained by <br>
a single-crystal method as compared with results from the Rietveld method.<br>
<br>
Using phases retrieved from two-dimensional <br>
projections to facilitate structure solution from X-ray powder diffraction data<br>
D. Xie, Ch. Baerlocher and L. B. McCusker<br>
J. Appl. Cryst. (2011). 44, 1023-1032 [ doi:10.1107/S0021889811030214 ]<br>
Synopsis: Application of a charge-flipping <br>
algorithm to two-dimensional subsets of <br>
reflection intensities derived from powder <br>
diffraction data produces phases as reliable as <br>
those obtained from high-resolution transmission <br>
electron microscopy images. These can then be <br>
used to facilitate the solution of the crystal <br>
structures of polycrystalline materials.<br>
<br>
Application of matrix decomposition algorithms <br>
for singular matrices to the Pawley method in Z-Rietveld<br>
R. Oishi-Tomiyasu, M. Yonemura, T. Morishima, A. <br>
Hoshikawa, S. Torii, T. Ishigaki and T. Kamiyama<br>
J. Appl. Cryst. (2012). 45, 299-308 [ doi:10.1107/S0021889812003998 ]<br>
Synopsis: Improvements have been made to the <br>
nonlinear least-squares algorithms of the powder <br>
diffraction analysis program Z-Rietveld so that <br>
it can deal with singular matrices and intensity <br>
non-negativity constraints. Owing to these <br>
improvements, Z-Rietveld successfully executes <br>
the Pawley method without requiring any <br>
constraints on the integrated intensities, even <br>
in the case of severely or exactly overlapping peaks.<br>
<br>
XBroad: program for extracting basic <br>
microstructure information from X-ray diffraction patterns in few clicks<br>
Z. Skoko, J. Popovic, K. Dekanic, V. Kolbas and S. Popovic<br>
J. Appl. Cryst. (2012). 45, 594-597 [ doi:10.1107/S0021889812014859 ]<br>
Synopsis: The Stokes deconvolution method <br>
followed by Warren-Averbach-Bertaut and/or <br>
Williamson-Hall analysis is implemented in <br>
easy-to-use program, XBroad, for quick extraction <br>
of basic microstructural information from powder X-ray diffraction data.<br>
<br>
COVMAP: a new algorithm for structure model optimization in the EXPO package<br>
A. Altomare, C. Cuocci, C. Giacovazzo, A. Moliterni and R. Rizzi<br>
J. Appl. Cryst. (2012). 45, 789-797 [ doi:10.1107/S002188981201953X ]<br>
Synopsis: A new method for recovering atom <br>
positions missing in a structure model obtained <br>
at the end of the ab initio solution process has been developed.<br>
<br>
DAJUST: a suite of computer programs for pattern <br>
matching, space-group determination and intensity <br>
extraction from powder diffraction data<br>
O. Vallcorba, J. Rius, C. Frontera, I. Peral and C. Miravitlles<br>
J. Appl. Cryst. (2012). 45, 844-848 [ doi:10.1107/S0021889812021152 ]<br>
Synopsis: The interactive powder diffraction <br>
program DAJUST for whole-pattern matching, <br>
space-group determination and extraction of <br>
integrated intensities is described. The <br>
resulting intensity data files are compatible <br>
with the XLENS (Patterson function direct <br>
methods) and TALP (direct-space multisolution <br>
methods) programs of the authors' laboratory (ICMAB, CSIC).<br>
<br>
FraGen: a computer program for real-space <br>
structure solution of extended inorganic frameworks<br>
Y. Li, J. Yu and R. Xu<br>
J. Appl. Cryst. (2012). 45, 855-861 [ doi:10.1107/S002188981201878X ]<br>
Synopsis: A computer program is reported for the <br>
structure solution of extended inorganic <br>
frameworks in real space. The space group and <br>
cell parameters are the basic inputs required by <br>
this program. Prior chemical and crystallographic <br>
knowledge can significantly enhance its computation efficiency.<br>
<br>
Optimizing the input parameters for powder charge flipping<br>
D. Sisak, C. Baerlocher, L. B. McCusker and C. J. Gilmore<br>
J. Appl. Cryst. (2012). 45, 1125-1135 [ doi:10.1107/S0021889812040411 ]<br>
Synopsis: The input parameters for the powder <br>
charge-flipping algorithm in the program <br>
Superflip have been optimized by considering one <br>
inorganic and one organic case.<br>
<br>
Rietveld refinement and structure verification using `Morse' restraints<br>
I. S. Bushmarinov, A. O. Dmitrienko, A. A. Korlyukov and M. Yu. Antipin<br>
J. Appl. Cryst. (2012). 45, 1187-1197 [ doi:10.1107/S0021889812044147 ]<br>
Synopsis: A new restraint scheme based on Morse <br>
bond potential is introduced. A statistical <br>
analysis of bond lengths refined with these <br>
restraints is demonstrated to be useful for <br>
detection of wrong Rietveld refined structures.<br>
<br>
TALP: a multisolution direct-space strategy for <br>
solving molecular crystals from powder <br>
diffraction data based on restrained least squares<br>
O. Vallcorba, J. Rius, C. Frontera and C. Miravitlles<br>
J. Appl. Cryst. (2012). 45, 1270-1277 [ doi:10.1107/S0021889812040113 ]<br>
Synopsis: The new direct-space strategy TALP for <br>
ab initio crystal structure determination, <br>
consisting of a sophisticated search algorithm <br>
coupled to fast restrained least-squares <br>
refinements, is described and tested on <br>
laboratory X-ray powder diffraction data of 14 molecular compounds.<br>
<br>
Generation and applications of structure <br>
envelopes for porous metal-organic frameworks<br>
A. A. Yakovenko, J. H. Reibenspies, N. Bhuvanesh and H.-C. Zhou<br>
J. Appl. Cryst. (2013). 46, 346-353 [ doi:10.1107/S0021889812050935 ]<br>
Synopsis: A new metal-organic framework-specific <br>
method for structure envelope construction is <br>
proposed. Structure solution from powder X-ray <br>
diffraction data of metal-organic frameworks has <br>
been demonstrated on activated and as-synthesized <br>
samples of HKUST-1 and an activated sample of PCN-200.<br>
<br>
RAMM: a new random-model-based method for solving <br>
ab initio crystal structure using the EXPO package<br>
A. Altomare, C. Cuocci, A. Moliterni and R. Rizzi<br>
J. Appl. Cryst. (2013). 46, 476-482 [ doi:10.1107/S0021889813002227 ]<br>
Synopsis: A new method, based on the generation <br>
of random structure models, is proposed for <br>
solving ab initio crystal structures from powder diffraction data.<br>
<br>
GSAS-II: the genesis of a modern open-source all <br>
purpose crystallography software package<br>
B. H. Toby and R. B. Von Dreele<br>
J. Appl. Cryst. (2013). 46, 544-549 [ doi:10.1107/S0021889813003531 ]<br>
Synopsis: The new open-source GSAS-II package is <br>
intended to offer all stages of crystallographic <br>
analysis on all types of X-ray and neutron <br>
single-crystal and powder diffraction data.<br>
<br>
PDFgetX3: a rapid and highly automatable program <br>
for processing powder diffraction data into total <br>
scattering pair distribution functions<br>
P. Juhás, T. Davis, C. L. Farrow and S. J. L. Billinge<br>
J. Appl. Cryst. (2013). 46, 560-566 [ doi:10.1107/S0021889813005190 ]<br>
Synopsis: This paper presents the PDFgetX3 <br>
program for extracting an atomic pair <br>
distribution function from X-ray powder diffraction data.<br>
<br>
The hybrid big bang-big crunch method for solving <br>
crystal structure from powder diffraction data<br>
A. Altomare, N. Corriero, C. Cuocci, A. Moliterni and R. Rizzi<br>
J. Appl. Cryst. (2013). 46, 779-787 [ doi:10.1107/S0021889813010571 ]<br>
Synopsis: The big bang-big crunch optimization <br>
method has been revised, combined with the <br>
simulated annealing technique and implemented in <br>
the latest version of the EXPO program for <br>
solving crystal structure from powder diffraction data.<br>
<br>
Using FOCUS to solve zeolite structures from <br>
three-dimensional electron diffraction data<br>
S. Smeets, L. B. McCusker, C. Baerlocher, E. Mugnaioli and U. Kolb<br>
J. Appl. Cryst. (2013). 46, 1017-1023 [ doi:10.1107/S0021889813014817 ]<br>
Synopsis: The zeolite-specific structure solution <br>
program FOCUS has been modified to work with <br>
three-dimensional electron diffraction data. The <br>
method was applied successfully to five different <br>
zeolite materials using data sets collected with <br>
either automated diffraction tomography or the <br>
rotation electron diffraction technique.<br>
<br>
Solving complex open-framework structures from <br>
X-ray powder diffraction by direct-space methods using composite building units<br>
A. K. Inge, H. Fahlquist, T. Willhammar, Y. Huang, L. B. McCusker and X. Zou<br>
J. Appl. Cryst. (2013). 46, 1094-1104 [ doi:10.1107/S0021889813013101 ]<br>
Synopsis: The crystal structure of a novel <br>
open-framework gallogermanate, SU-66, has been <br>
solved from laboratory X-ray powder diffraction <br>
data in a direct-space structure solution <br>
algorithm by using local structural information <br>
obtained from infrared spectroscopy. The method <br>
appears to be generally applicable to other open-framework germanates.<br>
<br>
EXPO2013: a kit of tools for phasing crystal structures from powder data<br>
A. Altomare, C. Cuocci, C. Giacovazzo, A. <br>
Moliterni, R. Rizzi, N. Corriero and A. Falcicchio<br>
J. Appl. Cryst. (2013). 46, 1231-1235 [ doi:10.1107/S0021889813013113 ]<br>
Synopsis: EXPO2013, the latest version of the <br>
EXPO suite, has been enriched with new phasing <br>
approaches and with novel computing and graphic tools.<br>
<br>
Reversed de Wolff figure of merit and its <br>
application to powder indexing solutions<br>
R. Oishi-Tomiyasu<br>
J. Appl. Cryst. (2013). 46, 1277-1282 [ doi:10.1107/S0021889813018773 ]<br>
Synopsis: As new figures of merit to compensate <br>
for disadvantages of the de Wolff figure of <br>
merit, the reversed figure of merit and symmetric <br>
figure of merit are introduced.<br>
<br>
And also in the journal Powder Diffraction :<br>
<br>
"A novel powder diagrams indexing, using classical geometry"<br>
Ettorche et al., 2012. Powder Diffr. 27, 243-251.<br>
<br>
Papers in the Supplement S1 of Powder Diffr. 2011, 26.<br>
(EXPO2011, Rigid body refinements in GSAS/EXPGUI, <br>
TOPAS V5, Automatic parametric Rietveld refinement).<br>
<br>
Looks that activity around solving problem <br>
related to powder diffraction is still high.<br>
<br>
Best,<br>
Armel<br>
<br>
</p>
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margin: 0 0 0 4px;
}
.bold {
font-family: Arial;
font-size: 13px;
font-weight: 700;
}
.bold a {
text-decoration: none;
}
dd.last p a {
font-family: Verdana;
font-weight: 700;
}
dd.last p span {
margin-right: 10px;
font-family: Verdana;
font-weight: 700;
}
dd.last p span.yshortcuts {
margin-right: 0;
}
div.attach-table div div a {
text-decoration: none;
}
div.attach-table {
width: 400px;
}
div.file-title a, div.file-title a:active, div.file-title a:hover, div.file-title a:visited {
text-decoration: none;
}
div.photo-title a, div.photo-title a:active, div.photo-title a:hover, div.photo-title a:visited {
text-decoration: none;
}
div#ygrp-mlmsg #ygrp-msg p a span.yshortcuts {
font-family: Verdana;
font-size: 10px;
font-weight: normal;
}
.green {
color: #628c2a;
}
.MsoNormal {
margin: 0 0 0 0;
}
o {
font-size: 0;
}
#photos div {
float: left;
width: 72px;
}
#photos div div {
border: 1px solid #666666;
height: 62px;
overflow: hidden;
width: 62px;
}
#photos div label {
color: #666666;
font-size: 10px;
overflow: hidden;
text-align: center;
white-space: nowrap;
width: 64px;
}
#reco-category {
font-size: 77%;
}
#reco-desc {
font-size: 77%;
}
.replbq {
margin: 4px;
}
#ygrp-actbar div a:first-child {
/* border-right: 0px solid #000;*/
margin-right: 2px;
padding-right: 5px;
}
#ygrp-mlmsg {
font-size: 13px;
font-family: Arial, helvetica,clean, sans-serif;
*font-size: small;
*font: x-small;
}
#ygrp-mlmsg table {
font-size: inherit;
font: 100%;
}
#ygrp-mlmsg select, input, textarea {
font: 99% Arial, Helvetica, clean, sans-serif;
}
#ygrp-mlmsg pre, code {
font:115% monospace;
*font-size:100%;
}
#ygrp-mlmsg * {
line-height: 1.22em;
}
#ygrp-mlmsg #logo {
padding-bottom: 10px;
}
#ygrp-msg p a {
font-family: Verdana;
}
#ygrp-msg p#attach-count span {
color: #1E66AE;
font-weight: 700;
}
#ygrp-reco #reco-head {
color: #ff7900;
font-weight: 700;
}
#ygrp-reco {
margin-bottom: 20px;
padding: 0px;
}
#ygrp-sponsor #ov li a {
font-size: 130%;
text-decoration: none;
}
#ygrp-sponsor #ov li {
font-size: 77%;
list-style-type: square;
padding: 6px 0;
}
#ygrp-sponsor #ov ul {
margin: 0;
padding: 0 0 0 8px;
}
#ygrp-text {
font-family: Georgia;
}
#ygrp-text p {
margin: 0 0 1em 0;
}
#ygrp-text tt {
font-size: 120%;
}
#ygrp-vital ul li:last-child {
border-right: none !important;
}
-->
</style>
</head>
<!--~-|**|PrettyHtmlEnd|**|-~-->
</html>
<!-- end group email -->
</x-html>