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[sdpd] Grid-search (alert on)
Hello,
SDPD by molecule location was long said to be hardly
possible by the simple grid-search method (would need
thousands of years, if not more, according to some authors).
That is why Monte Carlo / simulated annealing, genetic
algorithm (...) based methods were developed.
However, it seems that SDPD by location molecules by
a grid-search process is today at the head of the
competition in publication numbers since 1998 (list
below). Most of these papers are co-authored by our
IUCr President, Henk Schenk.
Comments ? Can we ignore all these PowderSolve,
DASH, Endeavour, PSSP, ESPOIR (...) programs ?
Some grid-search software available somewhere ?
Armel Le Bail
========================================
Grid-search partial list of publications :
Chernyshev VV; Schenk H
A grid search procedure of positioning a known molecule in an unknown crystal structure with
the use of powder diffraction data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 1998, Vol 213, Iss 1, pp 1-3
Goubitz K; Sonneveld EJ; Chernyshev VV; Yatsenko AV; Zhukov SG; Reiss CA; Schenk H
Crystal structure determination of a series of benzene derivatives from powder data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 1999, Vol 214, Iss 8, pp 469-474
Yatsenko AV; Chernyshev VV; Zhukov SG; Sonneveld EJ; Schenk H
Crystal structure of 3-methoxybenzanthrone from X-ray powder diffraction
POWDER DIFFRACTION 1999, Vol 14, Iss 2, pp 133-135
Chernyshev VV; Yatsenko AV; Tafeenko VA; Zhukov SG; Aslanov LA; Sonneveld EJ; Makarov
VA; Granik VG; Trounov VA; Kurbakov AI
Crystal structures of pyrazolo[1,5-a]pyrimidine derivatives solved from powder diffraction data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 1998, Vol 213, Iss 9, pp 477-482
Mora AJ; Fitch AN
The low-temperature crystal structure of RS-camphor
JOURNAL OF SOLID STATE CHEMISTRY 1997, Vol 134, Iss 1, pp 211-214
van Langevelde A; Capkova P; Sonneveld E; Schenk H; Trchova M; Ilavsky M
Crystal structure analysis of two crystalline bis(omega-hydroxyalkoxy)biphenyls using a
combination of powder diffraction, IR spectroscopy and molecular simulation
JOURNAL OF SYNCHROTRON RADIATION 1999, Vol 6, pp 1035-1043
Zhukov SG; Babaev EV; Chernyshev VV; Rybakov VB; Sonneveld EJ; Schenk H
Crystal structure determination of 2-oxo-3-benzoyloxazolo[3,Z-a]pyridine from X-ray powder
data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2000, Vol 215, Iss 5, pp 306-308
Chernyshev VV; Yatsenko AV; Tafeenko VA; Sonneveld EJ; Schenk H; Makarov VA
Crystal and molecular structure of
1-amino-4-methoxycarbonyl-3-methyl-8-oxopyrazolo[1,5-a]pyrimidine monohydrate from
laboratory powder data
POWDER DIFFRACTION 1999, Vol 14, Iss 4, pp 289-292
Chernyshev VV; Fitch AN; Sonneveld EJ; Kurbakov AI; Makarov VA; Tafeenko VA
Crystal and molecular structures of
2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitro-acetonitrile (C7H11N5O2) and
2,6-dianlino-5-hydroxy-3-nitro-4H-pyrazolo[1,5-a]-pyrimidin-7-one monohydrate (C6H6N6O4
center dot H2O) from X-ray, synchrotron and neutron powder diffraction data
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 1999, Vol 55, pp
554-562
Helmholdt RB; Sonneveld EJ; Schenk H
Ab initio crystal structure determination of beta-sodium acetate from powder data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 1998, Vol 213, Iss 11, pp 596-598
Goubitz K; Sonneveld EJ; Schenk H
Crystal structure determination of a series of small organic compounds from powder data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2001, Vol 216, Iss 3, pp 176-181
van Langevelde A; Peschar R; Schenk H
Alternation of melting points in odd- and even-numbered monoacid triacylglycerols
CHEMISTRY OF MATERIALS 2001, Vol 13, Iss 3, pp 1089-1094
Etc...
============================================
Armel Le Bail
Universite du Maine
Laboratoire des Fluorures, CNRS ESA 6010
Av. O. Messiaen
72085 Le Mans Cedex 9
France
lebail...@univ-lemans.fr
http://www.cristal.org/
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