These papers may not be exclusively devoted to structure determination
from powder diffraction data. At least they deal a lot about this topic.
The ratio is near of one review article for ten experimental cases solved
! A kind of proof that the subject is hot. Some papers are reviewing only
parts of the topic (for instance direct space locating molecules, etc).
2006
Cheung, EY Harris, KDM
Molecular crystal structures from powder X-ray diffraction techniques
ZEITSCHRIFT FUR KRISTALLOGRAPHIE Suppl 23, part 1, 2005, 15-20.
This paper presents an overview of the genetic algorithm technique
for
structure solution from powder diffraction data, and gives
a number of
examples that illustrate the application of this technique
to solve
crystal structures of different types of molecular solids,
including
oligopeptides and multi-component co-crystals.
Cerny, R
Crystal structure of non-molecular compounds from powder diffraction
CROATICA CHEMICA ACTA 79, 2006, 319-326.
Methods of structure determination from powder diffraction of
non-molecular compounds (inorganics, extended solids,
intermetallic
compounds, etc.) are reviewed. They work either in reciprocal
space or
in direct space. Those working in reciprocal space use
algorithms known
from single crystal works (direct methods and Patterson
synthesis) and
need decomposition of powder patterns to individual reflections.
Those
working in direct space need no powder pattern decomposition
and are
based on global optimization of a structural model to
improve agreement
between the observed and calculated diffraction patterns.
The available
computer programs working in direct space are summarized.
2005
Le Bail, A
Whole powder pattern decomposition methods and applications: A
retrospection
POWDER DIFFRACTION 20, 2005, 316-326.
Methods extracting fast all the peak intensities from a complete powder
diffraction pattern are reviewed. The genesis of the modern
whole
powder pattern decomposition methods (the so-called Pawley
and Le Bail
methods) is detailed and their importance and domains
of application
are decoded from the most cited papers citing them. It
is concluded
that these methods represented a decisive step toward
the possibility
to solve more easily, if not routinely, a structure solely
from a
powder sample. The review enlightens the contributions
from the Louer's
group during the rising years 1987-1993. (C) 2005 International
Centre
for Diffraction Data.
Masciocchi, N Galli, S Sironi, A
X-ray powder diffraction characterization of polymeric metal diazolates
COMMENTS ON INORGANIC CHEMISTRY 26, 2005, 1-37.
Polymeric metal diazolates typically appear as insoluble and
intractable powders, the structure of which could only
be retrieved by
the extensive use of ab-initio X-ray powder diffraction
(XRPD) methods
from conventional laboratory data. A number of selected
examples from
the metal pyrazolate, imidazolate, pyrimidin-2-olate and
pyrimidin-4-olate classes are presented, highlighting
the specific
crystallochemical properties, material functionality and
methodological
aspects of the structure determination process.
Christensen, AN
Solution of heavy atom structures from powder diffraction data using
direct methods. A review of structures solved at Aarhus
University
POWDER DIFFRACTION 19, 2005, 362-366.
Heavy atoms dominate the X-ray scattering from many inorganic compounds
like oxides and oxalates, and often only partial structures
of these
compounds can be obtained by X-ray powder diffraction
data. Combining
information from X-ray and neutron diffraction data is
an advantage.
Scattering contributions from the atoms are more evenly
distributed in
neutron diffraction data than in X-ray diffraction data.
Neutron
diffraction data can then be used to complete a structure
partially
solved with data from an X-ray diffraction pattern. Examples
of heavy
atom structures solved in the time period 1983-2004 using
direct
methods outlined above are presented. (C) 2004 International
Centre for
Diffraction Data.
Skakle, J
Applications of X-ray powder diffraction in materials chemistry
CHEMICAL RECORD 5, 2005, 252-262.
X-ray powder diffraction is a standard technique in materials
chemistry, yet it is often still used in the laboratory
as a "one-hit"
technique, e.g. for fingerprinting and following the progress
of
reactions. It is important, however, that the wealth of
information
available from powder data is not overlooked. While it
is only possible
here to scratch the surface of possibilities, a range
of examples from
our research is used to emphasize some of the more accessible
techniques and to highlight successes as well as potential
problems.
The first example is the study of solid solution formation
in the oxide
systems Ba3-3xLa2xV2O8 and Sr4-xBaxMn3O10 and in the
silicate-hydroxyapatite bioceramic, Ca-10(PO4)(6-x)(SiO4)(x)(OH)(2-x).
Database mining is also explored, using three phases within
the
pseudobinary phase diagram Li3SbO4-CuO as examples. All
three phases
presented different challenges: the structure of Li3SbO4
had been
previously reported in higher symmetry than was actually
the case,
Li3Cu2SbO6 was found to be isostructural with Li2TiO3
but the cation
ordering had to be rationalized, and Li3CuSbO5 was believed
to be
triclinic, presenting challenges in indexing the powder
pattern.
Quantitative phase analysis is briefly discussed, with
the emphasis
both on success (determination of amorphous phase content
in a novel
cadmium arsenate phase) and on possible failure (compositional
analysis
in bone mineral); the reasons for the problems in the
latter are also
explored. Finally, the use of an area detector system
has been shown to
be of value in the study of orientational effects (or
lack of them) in
non- and partially-ordered biomaterials, including p-HEMA,
annulus
fibrosis of lumbar discs, and keratin in the horn of cow's
hooves.
2004
Baerlocher, C McCusker, L
Structure determination from powder diffraction data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 782.
Shankland, K Markvardsen, AJ David, WIF
Powder diffraction based structural studies of pharmaceuticals
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 857-865.
Recent methodological and algorithmic developments in the field of
structure determination of materials of pharmaceutical
interest from
powder diffraction data are discussed.
Habershon, S Albesa-Jove, D Cheung, EY
Turner, GW
Johnston, RL Harris, KDM
Fundamental developments in direct-space techniques for structure
solution from powder diffraction data
EUROPEAN POWDER DIFFRACTION EPDIC 8
MATERIALS SCIENCE FORUM 443-4, 2004, 11-21.
Solids that can be prepared only as microcrystal line powders are not
suitable for structural investigation using single crystal
diffraction
techniques, and it is necessary instead to carry out structure
determination using powder diffraction data. In this paper,
we focus on
a direct-space strategy for solving crystal structures
directly from
powder diffraction data in which a hypersurface based
on the powder
profile R-factor R-wp is searched using a Genetic Algorithm,
and we
highlight some recent fundamental developments relating
to this
methodology.
Brandel, V Dacheux, N
Chemistry of tetravalent actinide phosphates - Part II
JOURNAL OF SOLID STATE CHEMISTRY 177, 2004, 4755-4767.
The chemistry and crystal structure of tetravalent cation phosphates,
including that of actinides was reviewed several times
until 1985.
Later, new compounds were synthesized and characterized.
In more recent
studies it was found that some of previously reported
phases,
especially those of thorium, uranium, and neptunium, were
wrongly
identified. In the light of these new facts, an update
review and
classification of tetravalent actinides phosphates is
proposed in this
two-part paper. Their crystal structure and some chemical
properties
are compared to non-actinide cation phosphates.
Bergmann, J Le Bail, A Shirley, R
Zlokazov, V
Renewed interest in powder diffraction data indexing
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 783-790.
Recently released powder indexing programs are reviewed and placed
in
competition with the established programs (ITO, TREOR,
DICVOL, etc.)
through a series of problems selected among previously
unindexed ICDD
entries designated as "high quality". Benchmarks are provided
for
testing indexing programs, based on the bethanechol chloride
powder
diffraction data. Applying these benchmarks leads to a
classification
(with respect to this specific example) of indexing programs
as they
face progressively more difficult situations. High data
quality and the
user experience to obtain it are concluded to remain the
best way to
indexing success, given that nearly all programs produce
excellent
results with excellent data. Lack of attention to data
quality, even if
followed by use of the most efficient programs, will usually
lead to
failure. It is demonstrated how not restricting oneself
to a single
indexing program can considerably increase the chances
of success.
Burton, AW
Structure solution of zeolites from powder diffraction data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 866-880.
This article reviews methods in structure determination of zeolites
from powder diffraction data. First, examples of different
model
building techniques are discussed. Then the applications
and
limitations of conventional direct methods in zeolite
structure
solution are examined. Methods for partitioning overlapping
peak
intensities are also discussed, and examples are given
to illustrate
improvements in structure elucidation when these techniques
are
applied. Ab initio structure determination of zeolites
from powder data
has made great progress within the past 10 years. In particular,
the
developments of the ZEFSAII, FOCUS, and XLENS algorithms
have allowed
rapid structure solutions of zeolites, in some cases a
few days after
their initial discoveries.
Harris, KDM Johnston, RL Habershon, S
Applications of evolutionary computation in structure determination
from diffraction data
APPLICATIONS OF EVOLUTIONARY COMPUTATION IN CHEMISTRY 110, 2004, 55-94.
Evolutionary algorithms are finding increasing use in the study of
a
wide range of different types of diffraction data. In
this chapter, we
review recent applications of evolutionary algorithms
to study a
variety of structural problems. Examples range from the
study of
disordered materials by analysis of diffuse scattering
data to
molecular replacement techniques in biological crystallography.
However, the main focus of this chapter is on the application
of
genetic algorithms in the determination of crystal structures
directly
from powder diffraction data. The principles underlying
the application
of genetic algorithm techniques in structure determination
from powder
diffraction data are described, and applications of this
methodology to
determine molecular crystal structures of considerable
complexity are
also highlighted. Clearly the opportunity to determine
crystal
structures directly from powder diffraction data provides
a vital
alternative to single-crystal X-ray diffraction, when
single crystals
of appropriate size and quality for single-crystal diffraction
cannot
be prepared for the material of interest.
Bataille, T Audebrand, N Boultif, A
Louer, D
Structure determination of thermal decomposition products from
laboratory X-ray powder diffraction
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 881-891.
Ab initio structure determination from powder diffraction data of
compounds resulting from solid state transformations is
still rather
limited. Two major factors influence the stages of the
structure
elucidation of these solids, i.e. the lower precision
in peak position
for indexing and the strong line overlap for extracting
integrated
intensities. The present study deals with the consideration
of these
two problems for solving the crystal structure of two
thermal-decomposition inorganic products, Nd(NO3)(3) (.)
4 H2O and
Pb3O2(NO3)(2). The new features of DICVOL04, as zero shift
refinement.
a priori zero search and tolerance of spurious lines have
been used for
indexing, several phases obtained during the thermal treatment
of
neodymium nitrate hexahydrate. The crystal structures
of Nd(NO3)(3) (.)
4 H2O and Pb3O2(NO3)(2) have been solved with the direct
methods and
the structure model of Pb3O(2)(NO3)(2) has been completed
using a
global optimisation approach. The monoclinic structure
of neodymium
nitrate tetrahydrate [a - 10.1744(4) Angstrom, b = 8.9716(5)
Angstrom,
c = 11.7295(5) Angstrom, beta = 97.384(4)degrees, V =
1061.80
Angstrom(3), S.G. P2(1)/c] is built from isolated ten-fold
coordinated
Nd polyhedra. The orthorhombic structure of lead oxide
nitrate [a =
7.6034(4) Angstrom, b = 5.7691(4) Angstrom, c = 18.5817(9)
Angstrom, V
= 815.09 Angstrom(3), S.G. Pnma] is built from double
chains of
edge-sharing OPb4 tetrahedra connected by nitrate groups.
In order to
estimate the chance of solving crystal structure of nanocrystalline
powdered compounds, a comparison of the efficiency of
direct methods
and direct-space approaches is made from powder diffraction
patterns
simulated for various crystallite sizes from the crystal
structure of
the decomposition product gamma-Zn2P2O7.
Tremayne, M
The impact of powder diffraction on the structural characterization
of
organic crystalline materials
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES 362,
2004, 2691-2707.
A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
The bulk properties of organic crystalline materials depend on their
molecular and crystal structures but. as many of these
materials cannot
be prepared in a suitable form for conventional single-crystal
diffraction studies, structural characterization and rationalization
of
these properties must be obtained from powder diffraction
data. The
recent development of direct-space structure solution
methods has
enabled the study of a wide range of organic materials
using powder
diffraction data, many of structural complexity only made
tractable by
these advances in methodology. These direct-space methods
are based on
a number of global optimization techniques including Monte
Carlo.
simulated annealing, genetic algorithm and differential
evolution
approaches. In this article, the implementation and relative
efficiency
and reliability, of these methods are discussed, and their
impact on
the structural study of organic materials is illustrated
by examples of
polymorphic systems, pharmaceutical, pigment and polypeptide
structures
and compounds used in the study of intermolecular networks.
Galli, S Masciocchi, N Sironi, A
Ab initio X-ray powder diffraction characterisation of molecule-based
magnetic materials
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 65, 2004, 693-696.
Use of ab initio X-ray powder diffraction (XRPD) methods in the study
of magnetically active species of covalent nature is presented.
Selected cases are chosen in order to underline the power
of XRPD
methodologies, highlighting the importance of independent
physicochemical information from ancillary techniques.
Golobic, A Skapin, SD Suvorov, D
Meden, A
Solving structural problems of ceramic materials
CROATICA CHEMICA ACTA 77, 2004, 435-446.
Methods for the crystal structure determination from powder diffraction
data are reviewed with special emphasis on the application
to technical
ceramics. Experimental techniques using other than laboratory
X-ray,
such as synchrotron radiation, neutron and electron beams,
are also
described. As an illustrative example, the crystal structure
determinations of compounds LaNbTiO6, La0.462Nb0.614Ti0.386O3
and
La0.37Nb0.889Ti0.111O3 in the ternary system of La2O3-Nb2O5-TiO2
are
reported.
Harris, KDM Cheung, EY
How to determine structures when single crystals cannot be grown:
opportunities for structure determination of molecular
materials using
powder diffraction data
CHEMICAL SOCIETY REVIEWS 33, 2004, 526-538.
Many crystalline solids cannot be prepared as single crystals of
sufficient size and/or quality for structure determination
to be
carried out using single crystal X-ray diffraction techniques.
In such
cases, when only polycrystalline powders of a material
are available,
it is necessary instead to tackle structure determination
using powder
X-ray diffraction. This article highlights recent developments
in the
opportunities for determining crystal structures directly
from powder
diffraction data, focusing on the case of molecular solids
and giving
particular attention to the most challenging stage of
the structure
determination process, namely the structure solution stage.
In
particular, the direct-space strategy for structure solution
is
highlighted, as this approach has opened up new opportunities
for the
structure determination of molecular solids. The article
gives an
overview of the current state-of-the-art in structure
determination of
molecular solids from powder diffraction data. Relevant
fundamental
aspects of the techniques in this field are described,
and examples are
given to highlight the application of these techniques
to determine
crystal structures of molecular materials.
Datta, S Grant, DJW
Crystal structures of drugs: Advances in determination, prediction
and
engineering
NATURE REVIEWS DRUG DISCOVERY 3, 2004, 42-57.
Most marketed pharmaceuticals consist of molecular crystals. The
arrangement of the molecules in a crystal determines its
physical
properties and, in certain cases, its chemical properties,
and so
greatly influences the processing and formulation of solid
pharmaceuticals, as well as key drug properties such as
dissolution
rate and stability. A thorough understanding of the relationships
between physical structures and the properties of pharmaceutical
solids
is therefore important in selecting the most suitable
form of an active
pharmaceutical ingredient for development into a drug
product. In this
article, we review the different crystal forms of pharmaceuticals,
the
challenges that they present and recent advances in crystal
structure
determination. We then discuss computational approaches
for predicting
crystal properties. Finally, we review the analysis of
crystal
structures in furthering crystal engineering to design
novel
pharmaceutical compounds with desired physical and mechanical
properties.
McCusker, LB
The art of zeolite structure analysis
RECENT ADVANCES IN THE SCIENCE AND TECHNOLOGY OF ZEOLITES AND RELATED
MATERIALS, PTS A - C 154, 2004, 41-51.
A number of new techniques for determining zeolite framework structures
have been developed in recent years. Micron-sized single
crystals can
now be examined using microdiffraction instruments at
synchrotron
radiation facilities, direct methods of structure Solution
have been
adapted to the problems inherent to powder diffraction
data, two
zeolite-specific structure determination algorithms (FOCUS
and
simulated annealing) have been realized, a powder diffraction
approach
exploiting preferred orientation has been developed, and
electron
crystallography is emerging as a viable alternative to
X-ray
diffraction methods. Once a framework structure has been
determined,
the process of completing and refining the structure begins.
The whole
process from data collection to final structure can be
long and
tortuous. It is not straightforward - it is an art.
2003
Yvon, K
Hydrogen in novel solid-state metal hydrides
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 218, 2003, 108-116.
Solid-state metal hydrides display hydrogen densities close to that
of
liquid hydrogen and thus provide a safe and efficient
way of storing
hydrogen. As a result of recent neutron and synchrotron
diffraction
work some novel metal hydrides have been characterized
that shed new
light on the nature of metal-hydrogen interactions. While
hydrogen
appears as an anion surrounded by a large inventory of
cation
configurations in ionic hydrides such as Ca4Mg3H4, Ca19Mg8H54,
Eu2MgD6,
Eu6Mg7D26 and Eu2Mg3D10, it acts as a terminal ligand
in covalently
bonded hydride complexes based on p-elements such as [BH4](-)
and
d-elements such as [IrH5](4-) and [IrH4](5-) in the complex
hydrides
LiBH4 and Mg6Ir2H11, respectively. Surprisingly, hydride
complexes and
hydride anions can also be discerned in typically metallic
(interstitial) hydrides such as NdMgNi4H4 (= Nd3+Mg+2
. [Ni4H4](5-))
and LaMg2NiD7 (= La3+Mg2+2 . [NiH4](4-) . 3H(-)). Some
hydrides also
reveal other interesting features such as a hydrogenation
induced Ce4+
--> Ce3+ valence change in CeMn1.8Al0.2H4.4 at room temperature
that is
accompanied by a Mn/Al metal atom exchange over distances
of similar
to2.6 Angstrom, and a hydrogen induced metal-to-nonmetal
transition
near ambient conditions that leads from the metallic compound
Mg3Ir to
the red colored hydride Mg6Ir2H11. In this article recent
work and some
methodological aspects are highlighted.
Harris, KDM Cheung, EY
Structural characterization of industrially relevant polymorphic
materials from powder diffraction data
ORGANIC PROCESS RESEARCH & DEVELOPMENT 7, 2003, 970-976.
To fully characterize a polymorphic system, it is necessary to know
the
structural properties of all polymorphs formed by the
molecule of
interest. Traditionally, single-crystal X-ray diffraction
techniques
have been used for this purpose, although different polymorphic
forms
of a given molecule can differ significantly in crystal
quality and in
many cases only one or a few of the polymorphs yield single
crystals
that are suitable for investigation by single-crystal
X-ray
diffraction. Structural characterization of the other
polymorphs must
be carried out using powder X-ray diffraction. Fortunately,
recent
years have seen significant developments in techniques
for determining
crystal structures of molecular solids directly from powder
diffraction
data. This article highlights the current scope of these
techniques and
highlights some examples involving studies of polymorphic
materials of
industrial relevance.
Harris, KDM
New opportunities for structure determination of molecular materials
directly from powder diffraction data
CRYSTAL GROWTH & DESIGN 3, 2003, 887-895.
Although single crystal X-ray diffraction is a powerful technique for
the determination of crystal and molecular structures,
many solids can
be prepared only as microcrystalline powders and therefore
cannot be
studied by single crystal diffraction techniques. For
such materials,
it is necessary to tackle structure determination using
powder
diffraction data. This article highlights recent developments
in the
opportunities for determining the crystal structures of
molecular
solids directly from powder diffraction data, focusing
on the
challenging structure solution stage of the structure
determination
process. In particular, the direct-space strategy for
structure
solution is highlighted, as this approach has led to significant
recent
advances in the structure determination of molecular solids.
In the
direct-space approach, a hypersurface defined by an appropriate
powder
diffraction R-factor is explored using global optimization
techniques,
and we focus on our development and application of Monte
Carlo and
genetic algorithm techniques within this field. Fundamental
aspects are
described, and examples are given to illustrate the application
of the
direct-space strategy to determine crystal structures
of molecular
materials.
Neumann, MA Leusen, FJJ Engel, GE
Wilke, S Conesa-Moratilla, C
Recent advances in structure solution from powder diffraction data
INTERNATIONAL JOURNAL OF MODERN PHYSICS B 16, 2002, 407-414.
Crystal structure determination frequently is a prerequisite for the
rational understanding of the solid state properties of
new materials.
Even though single crystal diffractometry is the method
of choice when
it comes to crystal structure determination, this approach
is often
impractical because of the difficulties involved in growing
single
crystals of appropriate size, High quality powder samples,
on the other
hand, are much easier to obtain. Using direct-space structure
solution
techniques, increasingly complex crystal structures can
nowadays be
solved directly from powder diffraction data. Combined
with easy-to-use
tools for model building and visualization as well as
molecular
mechanics and first principles Density Functional Theory
(DFT)
calculations, crystal structure solution from powder diffraction
data
is becoming a routine task. To illustrate the applicability
of
direct-space Monte Carlo techniques to the crystal structure
solution
of organic and inorganic compounds, a variety of structure
solutions
with the Powder Solve algorithm are presented.
Recent advances include the determination of a preferred
orientation
correction during the structure solution search and the
use of parallel
tempering, a newly implemented global search algorithm.
As a
complementary technique, first principles DFT calculations
have been
used successfully to validate structure solutions and
to aid the
subsequent Rietveld refinement.
Harris, KDM Johnston, RL Turner, GW
Tedesco, E Cheung, EY Kariuki, BM
Recent advances in the opportunities for solving molecular crystal
structures directly from powder diffraction data
MOLECULAR CRYSTALS AND LIQUID CRYSTALS 389, 2002, 123-129.
For those solids that can be prepared only as microcrystalline powders,
and are not suitable for investigation by single crystal
diffraction
methods, it is necessary to carry out structure determination
using
powder diffraction data. Here we highlight recent developments
in the
opportunities for solving molecular crystal structures
from powder
diffraction data, focusing on a direct-space strategy
in which a
hypersurface based on the powder profile R-factor R-wp
is searched
using a Genetic Algorithm. Recent fundamental developments
are
described, and the application of the method is illustrated
by the
structure determination of two oligopeptide materials.
2001
Chernyshev, VV
Structure determination from powder diffraction
RUSSIAN CHEMICAL BULLETIN 50, 2001, 2273-2292
The review surveys modern methods for the determination of unknown
crystal structures of organic and inorganic compounds
from powder
diffraction data. The main stages of this process, from
the preparation
of the specimen to a search for the structural motif followed
by the
Rietveld refinement, are considered. The results obtained
on different
diffractometers using X-ray, synchrotron, and neutron
radiations are
demonstrated to be well reproducible. Examples of successful
structure
solution are cited, which provide evidence that powder
diffraction is a
reliable tool in establishing structures of a wide range
of compounds
for which single crystals are unavailable.
Toraya, H
Crystal structure analysis using high-resolution synchrotron radiation
powder diffraction data
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN 109, 2001, 903-910.
The powder diffraction method is used as an indispensable technique
for
materials characterization. Since the advent of the Rietveld
method, it
is also used as a powerful mean of structure analysis
of crystalline
powders. The synchrotron radiation powder diffraction
data are superior
with respect to angular resolution to laboratory X-ray
data, and they
have expanded the applicability of the powder diffraction
method to
exploring more complex structures. A recent development
of direct-space
methods opened a new way for ab initio structure determination,
and
they are used complementarily with traditional direct
methods.
Introduction of the modified weight function into the
least-squares
procedure in Rietveld refinement improves the accuracy
of structural
parameters, and it provides more reliable basis for discussing
details
of crystal structures.
Towards structure solution from powder diffraction
data
Kamiyama,-T.
Journal-of-the-Crystallographic-Society-of-Japan.
June 2002; 44(3): 168-75
Structure determination from powder diffraction
data has developed rapidly over the recent years in Europe and US, and
various tools and softwares have been presented to enable us to solve structures
from powder diffraction data alone.
- Structure determination of molecular materials
from powder duffraction data
K.D.M. Harris,
Current Opinion in Solid State and Materials Science 6 (2002) 125-130.
- Recent advances in structure solution from
powder diffraction data.
Neumann MA, Leusen FJJ, Engel GE, Wilke S, Conesa-Moratilla C.
Int J Mod Phys B 2002;16:407–14.
- Crystallography and crystallographers. Personal
reflections on the past, the present and the future of crystallography
on the occasion of the 125-year anniversary of Zeitschrift fur Kristallographie
David-WIF
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 2002; 217 (7-8) : 295
- Contribution of the Rietveld method to non-stoichiometric
phase modeling. Part I: Generalities
Joubert-JM
CALPHAD-COMPUTER-COUPLING-OF-PHASE-DIAGRAMS-AND-THERMOCHEMISTRY. SEP
2002; 26 (3) : 419-425
- Aspects of structural chemistry in molecular
biology
Hargittai,-M.; Hargittai,-I. Domenicano,-A.; Hargittai,-I.
Strength-from-Weakness:-Structural-Consequences-of-Weak-Interactions-in
Molecules,-Supermolecules,-and-Crystals. Proceedings-of-the-NATO-Advanced
-Research-Workshop. 2002: 91-119
Kluwer Academic Publishers, Dordrecht, Netherlands
- Using crystallography to understand polymer
electrolytes
Andreev-YG; Bruce-PG
JOURNAL-OF-PHYSICS-CONDENSED-MATTER. SEP 10 2001; 13 (36) : 8245-8255
Detailed survey of the structural properties of all the crystalline
phases of poly(ethylene oxide)-based polymer electrolytes along with various
approaches to structure elucidation from powder diffraction data.
- Solving crystal structures from powder diffraction
data in direct space - Progress in the application of genetic algorithms
K.D.M. Harris, B.M. Kariuki, R.L. Johnston
Advances in Structure Analysis, Edited by R. Kuzel and J. Hasek, published
by the Czech and Slovak Crystallographic Association (2001) 190-204.
- Trends in structure determinations by powder
diffractometry
A. Le Bail
Advances in Structure Analysis, Edited by R. Kuzel and J. Hasek, published
by the Czech and Slovak Crystallographic Association (2001) 166-189.
here
as a zipped
MS Word 97 file (115Ko).
- Structure determination from powder diffraction
V.V. Chernyshev
Russian Chemical Bulletin, International Edition
50, N°12 (2001) 2273-2292.
- A simulated annealing approach for crystal
structure solution from powder diffraction data
G.E. Engel, S. Wilke, KDM Harris, BM Kariuki,
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