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O.J. Lanning, S. Habershon, K.D.M. Harris, R.L.
Johnston, B.M. Kariuki, E. Tedesco and G.W. Turner,
Definition of a 'guiding function' in global optimization:
a hybrid approach combining energy and R-factor in structure solution from
powder diffraction data
Chem. Phys. Letters 317 (2000) 296-303.
BRICOGNE G
DIRECT PHASE DETERMINATION BY ENTROPY MAXIMIZATION
AND LIKELIHOOD RANKING - STATUS-REPORT AND PERSPECTIVES
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
1993, Vol 49, pp 37-60
KUMAZAWA S; KUBOTA Y; TAKATA M; SAKATA M; ISHIBASHI
Y
MEED - A PROGRAM PACKAGE FOR ELECTRON-DENSITY-DISTRIBUTION
CALCULATION BY THE MAXIMUM-ENTROPY METHOD
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1993, Vol 26,
pp 453-457
BRICOGNE G
A MULTISOLUTION METHOD OF PHASE DETERMINATION BY
COMBINED MAXIMIZATION OF ENTROPY AND LIKELIHOOD .3. EXTENSION TO POWDER DIFFRACTION
DATA
ACTA CRYSTALLOGRAPHICA SECTION A 1991, Vol 47, pp
803-829
GILMORE CJ; HENDERSON K; BRICOGNE G
A MULTISOLUTION METHOD OF PHASE DETERMINATION BY
COMBINED MAXIMIZATION OF ENTROPY AND LIKELIHOOD .4. THE ABINITIO SOLUTION
OF CRYSTAL-STRUCTURES FROM THEIR X-RAY-POWDER DATA
ACTA CRYSTALLOGRAPHICA SECTION A 1991, Vol 47, pp
830-841
C.J. Gilmore, K. Shankland & G. Bricogne,
Applications of the maximum entropy method to powder
diffraction and electron crystallography,
Proc. R. Soc. Lond. A 442 (1993) 97-111.
K. Shankland & C.J. Gilmore,
The ab initio determination of crystal structures
from their powder diffraction patterns using a combination of entropy maximisation
and likelihood ranking,
Materials Sci. Forum 133/136 (1993) 189.
SAKATA M; MORI R; KUMAZAWA S; TAKATA M; TORAYA H
ELECTRON-DENSITY DISTRIBUTION FROM X-RAY-POWDER
DATA BY USE OF PROFILE FITS AND THE MAXIMUM-ENTROPY METHOD
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1990, Vol 23,
pp 526-534
SAKATA M; UNO T; TAKATA M; HOWARD CJ
MAXIMUM-ENTROPY-METHOD ANALYSIS OF NEUTRON-DIFFRACTION
DATA
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1993, Vol 26,
pp 159-165
GILMORE CJ; HENDERSON AN; BRICOGNE G
A MULTISOLUTION METHOD OF PHASE DETERMINATION BY
COMBINED MAXIMIZATION OF ENTROPY AND LIKELIHOOD .5. THE USE OF LIKELIHOOD
AS A DISCRIMINATOR OF PHASE SETS PRODUCED BY THE SAYTAN PROGRAM FOR A SMALL
PROTEIN
ACTA CRYSTALLOGRAPHICA SECTION A 1991, Vol 47, pp
842-846
VOIGTMARTIN IG; YAN DH; YAKIMANSKY A; SCHOLLMEYER
D; GILMORE CJ; BRICOGNE G
STRUCTURE DETERMINATION BY ELECTRON CRYSTALLOGRAPHY
USING BOTH MAXIMUM-ENTROPY AND SIMULATION APPROACHES
ACTA CRYSTALLOGRAPHICA SECTION A 1995, Vol 51, pp
849-868
SHANKLAND K; GILMORE CJ; BRICOGNE G; HASHIZUME H
A MULTISOLUTION METHOD OF PHASE DETERMINATION BY
COMBINED MAXIMIZATION OF ENTROPY AND LIKELIHOOD .6. AUTOMATIC LIKELIHOOD
ANALYSIS VIA THE STUDENT T TEST, WITH AN APPLICATION TO THE POWDER STRUCTURE
OF MAGNESIUM BORON-NITRIDE, MG3BN3
ACTA CRYSTALLOGRAPHICA SECTION A 1993, Vol 49, pp
493-501
PAPOULAR RJ; COX DE
MODEL-FREE SEARCH FOR EXTRA-FRAMEWORK CATIONS IN
ZEOLITES USING POWDER DIFFRACTION
EUROPHYSICS LETTERS 1995, Vol 32, Iss 4, pp 337-342
Gilmore C; Dong W; Bricogne G
A multisolution method of phase determination by
combined maximization of entropy and likelihood. VI. The use of error-correcting
codes as a source of phase permutation and their application to the phase
problem in powder, electron and macromolecular crystallography
ACTA CRYSTALLOGRAPHICA SECTION A 1999, Vol 55, pp
70-83
KUMAZAWA S; TAKATA M; SAKATA M
ON THE SINGLE-PIXEL APPROXIMATION IN MAXIMUM-ENTROPY
ANALYSIS
ACTA CRYSTALLOGRAPHICA SECTION A 1995, Vol 51, pp
47-53
Sakata M; Takata M
The principle of the maximum entropy method
HIGH PRESSURE RESEARCH 1996, Vol 14, Iss 4-6, pp
327-333
Elliott JA; Hanna S
A model-independent maximum-entropy method for the
inversion of small-angle X-ray diffraction patterns
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32,
pp 1069-1083
Knorr K; Madler F; Papoular RJ
Model-free density reconstruction of host/guest
compounds from high-resolution powder diffraction data
MICROPOROUS AND MESOPOROUS MATERIALS 1998, Vol 21,
Iss 4-6, pp 353-363
Xie Y; Hao Q
Evaluation of reflection intensities for the components
of multiple Laue diffraction spots by the maximum-entropy method
ACTA CRYSTALLOGRAPHICA SECTION A 1997, Vol 53, pp
643-648
ESTERMANN MA
SOLVING CRYSTAL-STRUCTURES WITH THE SYMMETRY MINIMUM
FUNCTION
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH
SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT 1995,
Vol 354, Iss 1, pp 126-133
Gilmore CJ
Maximum entropy methods in electron crystallography
MICROSCOPY RESEARCH AND TECHNIQUE 1999, Vol 46,
Iss 2, pp 117-129
Burger K; Prandl W
A new type of constraint in the maximum-entropy
method using ambiguous phase information from anomalous-scattering powder
data
ACTA CRYSTALLOGRAPHICA SECTION A 1999, Vol 55, pp
719-728
Burger K; Cox D; Papoular R; Prandl W
The application of resonant scattering techniques
to ab initio structure solution from powder data using SrSO4 as a test case
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1998, Vol 31,
pp 789-797
Dong W; Gilmore CJ
The ab initio solution of structures from powder
diffraction data: the use of maximum entropy and likelihood to determine
the relative amplitudes of overlapped reflections using the pseudophase concept
ACTA CRYSTALLOGRAPHICA SECTION A 1998, Vol 54, pp
438-446
Burger K
Enhanced versions of the maximum entropy program
MEED for X-ray and neutron diffraction
POWDER DIFFRACTION 1998, Vol 13, Iss 2, pp 117-120
Takata M; Nishibori E; Sakata M
Charge density studies utilizing powder diffraction
and MEM. Exploring of high Tc superconductors, C-60 superconductors and
manganites
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2001, Vol 216,
Iss 2, pp 71-86
Kirihara K; Nakata T; Takata M; Kubota Y; Nishibori
E; Kimura K; Sakata M
Electron-density distribution of approximants of
the icosahedral Al-based alloys by the maximum-entropy method and the Rietveld
refinement
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS
PROPERTIES MICROSTRUCTURE AND PROCESSING 2000, Vol 294, pp 492-495
Dorset DL
Low-resolution direct phase determination in protein
electron crystallography - breaking globular constraints
ACTA CRYSTALLOGRAPHICA SECTION A 2000, Vol 56, pp
529-535
Armstrong N; Kalceff W
A maximum entropy method for determining column-length
distributions from size-broadened X-ray diffraction profiles
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32,
pp 600-613
CHEN PY; MOU CY
STATISTICAL-INFERENCE OF DISTRIBUTION OF CRYSTAL
SIZE BY X-RAY-POWDER DIFFRACTION
JOURNAL OF THE CHINESE CHEMICAL SOCIETY 1994, Vol
41, Iss 1, pp 65-73
DAVID WIF
EXTENDING THE POWER OF POWDER DIFFRACTION FOR STRUCTURE
DETERMINATION
INSTITUTE OF PHYSICS CONFERENCE SERIES 1990, Iss
107, pp 93-100
ESTERMANN MA; GRAMLICH V
IMPROVED TREATMENT OF SEVERELY OR EXACTLY OVERLAPPING
BRAGG-REFLECTIONS FOR THE APPLICATION OF DIRECT-METHODS TO POWDER DATA
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1993, Vol 26,
pp 396-404
MOENS P; DEVOLDER P; HOOGEWIJS R; CALLENS F; VERBEECK
R
MAXIMUM-LIKELIHOOD COMMON-FACTOR ANALYSIS AS A POWERFUL
TOOL IN DECOMPOSING MULTICOMPONENT EPR POWDER SPECTRA
JOURNAL OF MAGNETIC RESONANCE SERIES A 1993, Vol
101, Iss 1, pp 1-15
ANTONIADIS A; BERRUYER J; FILHOL A
MAXIMUM-LIKELIHOOD METHODS IN POWDER DIFFRACTION
REFINEMENTS
ACTA CRYSTALLOGRAPHICA SECTION A 1990, Vol 46, pp
692-711
Tsur Y; Randall CA
Analysis of X-ray powder diffraction data using
the maximum likelihood estimation method
JOURNAL OF THE AMERICAN CERAMIC SOCIETY 2000, Vol
83, Iss 8, pp 2062-2066
BYROM PG; LUCAS BW
POLISH - A COMPUTER-PROGRAM FOR IMPROVING THE ACCURACY
OF STRUCTURE-FACTOR MAGNITUDES OBTAINED FROM POWDER DATA
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1993, Vol 26,
pp 137-139
A. J. Markvardsen, W. I. F. David and K. Shankland
A maximum-likelihood method for global-optimization-based
structure determination from powder diffraction data
Acta Cryst. (2002). A58, 316-326
F. Izumi, A. Yamamoto, N.R. Khasanova, S. Kumazawa,
W.Z. Hu and T. Kamiyama,
Novel techniques of neutron powder diffraction and
their applications to superconducting oxides
Physica C 335 (2000) 239-244.
Program REMEDY : whole pattern-fitting combined
with maximum entropy
Shankland K; David WIF; Csoka T
Crystal structure determination from powder diffraction
data by the application of a genetic algorithm
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 1997, Vol 212,
Iss 8, pp 550-552
Harris KDM; Johnston RL; Kariuki BM
The genetic algorithm: Foundations and applications
in structure solution from powder diffraction data
ACTA CRYSTALLOGRAPHICA SECTION A 1998, Vol 54, pp
632-645
Kariuki BM; Serrano-Gonzalez H; Johnston RL; Harris
KDM
The application of a genetic algorithm for solving
crystal structures from powder diffraction data
CHEMICAL PHYSICS LETTERS 1997, Vol 280, Iss 3-4,
pp 189-195
WIENKE D; LUCASIUS C; KATEMAN G
MULTICRITERIA TARGET VECTOR OPTIMIZATION OF ANALYTICAL
PROCEDURES USING A GENETIC ALGORITHM .1. THEORY, NUMERICAL SIMULATIONS
AND APPLICATION TO ATOMIC EMISSION-SPECTROSCOPY
ANALYTICA CHIMICA ACTA 1992, Vol 265, Iss 2, pp
211-225
Woodley SM; Battle PD; Gale JD; Catlow CRA
The prediction of inorganic crystal structures using
a genetic algorithm and energy minimisation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1999, Vol 1,
Iss 10, pp 2535-2542
Harris KDM; Johnston RL; Kariuki BM; Tremayne M
A genetic algorithm for crystal structure solution
from powder diffraction data
JOURNAL OF CHEMICAL RESEARCH-S 1998, Iss 7, pp 390-+
Putz H; Schon JC; Jansen M
Combined method for ab initio structure solution
from powder diffraction data
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32,
pp 864-870
Wessels T; Baerlocher C; McCusker LB
Single-crystal-like diffraction data from polycrystalline
materials
SCIENCE 1999, Vol 284, Iss 5413, pp 477-479
Hammond RB; Roberts KJ; Smith EDL; Docherty R
Application of a computational systematic search
strategy to study polymorphism in phenazine and perylene
JOURNAL OF PHYSICAL CHEMISTRY B 1999, Vol 103, Iss
37, pp 7762-7770
Kariuki BM; Belmonte SA; McMahon MI; Johnston RL;
Harris KDM; Nelmes RJ
A new approach for indexing powder diffraction data
based on whole-profile fitting and global optimization using a genetic algorithm
JOURNAL OF SYNCHROTRON RADIATION 1999, Vol 6, pp
87-92
Reardon BJ
Optimization of densification modelling parameters
of beryllium powder using a fuzzy logic based multiobjective genetic algorithm
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND
ENGINEERING 1998,
Vol 6, Iss 6, pp 735-746
Csoka T; David WIF; Shankland K
Crystal structure determination from powder diffraction
data by the application of a genetic algorithm
EPDIC 5, PTS 1 AND 2 1998, Vol 278-2, pp 294-299
Paszkowicz W
Application of the smooth genetic algorithm for
indexing powder patterns - Tests for the orthorhombic system
EUROPEAN POWDER DIFFRACTION: EPDIC IV, PTS 1 AND
2 1996, Vol 228, pp 19-24
De Gelder R; Wehrens R; Hageman JA
A generalized expression for the similarity of spectra:
Application to powder diffraction pattern classification
JOURNAL OF COMPUTATIONAL CHEMISTRY 2001, Vol 22,
Iss 3, pp 273-289
Bond AD; Feeder N; Teat SJ; Jones W
The solid-state structure of 3-hydroxy-4-methyl-2(3H)-thiazolethione:
Prediction and measurement
TETRAHEDRON 2000, Vol 56, Iss 36, pp 6617-6624
Turner GW; Tedesco E; Harris KDM; Johnston RL; Kariuki
BM
Implementation of Lamarckian concepts in a Genetic
Algorithm for structure solution from powder diffraction data
CHEMICAL PHYSICS LETTERS 2000, Vol 321, Iss 3-4,
pp 183-190
Reardon BJ; Bingert SR
Inversion of tantalum micromechanical powder consolidation
and sintering models using Bayesian inference and genetic algorithms
ACTA MATERIALIA 2000, Vol 48, Iss 3, pp 647-658
Reardon BJ
Inversion of micromechanical powder consolidation
and sintering models using Bayesian inference and genetic algorithms
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND
ENGINEERING 1999, Vol 7, Iss 6, pp 1061-1081
Harris KDM; Johnston RL; Kariuki BM
An evolving technique for powder structure solution
- fundamentals and applications of the genetic algorithm
ANALES DE QUIMICA-INTERNATIONAL EDITION 1998, Vol
94, Iss 6, pp 410-416
Kariuki BM; Johnston RL; Harris KDM; Psallidas K;
Ahn S; Serrano-Gonzalez H
Application of a Genetic Algorithm in structure
determination from powder diffraction data
MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER
CHEMISTRY 1998, Iss 38, pp 123-135
Yan JQ; Zhang PX; Wu WQ; Shan SG; Sui ZT
Artificial neural networks and genetic algorithm
used to optimize process parameters of reaction-sintered ZrO2-SiC(p) ceramics
JOURNAL OF INORGANIC MATERIALS 1998, Vol 13, Iss
6, pp 937-940
Knorr K; Madler F
The application of evolution strategies to disordered
structures
JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32,
pp 902-910
Weber-T; Burgi-HB
Determination and refinement of disordered crystal
structures using evolutionary algorithms in combination with Monte Carlo
methods
ACTA-CRYSTALLOGRAPHICA-SECTION-A. NOV 2002; 58 Part
6 : 526-540
HABERSHON-Scott; HARRIS-Kenneth-D-M; JOHNSTON-Roy-L;
TURNER-Giles-W; JOHNSTON-Jennifer-M
Gaining insights into the evolutionary behaviour
in genetic algorithm calculations, with applications in structure solution
from powder diffraction data
Chemical-physics-letters. 2002; 353 (3-4) : 185-194
A general strategy is introduced for analysing the
evolutionary events that occur during a genetic algorithm calculation, and
the application of this approach is illustrated for the specific case of
understanding the evolutionary trajectory leading to the correct structure
solution in structure determination from powder diffraction data.
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
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
FREEMAN CM; NEWSAM JM; LEVINE SM; CATLOW CRA
INORGANIC CRYSTAL-STRUCTURE PREDICTION USING SIMPLIFIED
POTENTIALS AND EXPERIMENTAL UNIT CELLS - APPLICATION TO THE POLYMORPHS OF
TITANIUM-DIOXIDE
JOURNAL OF MATERIALS CHEMISTRY 1993, Vol 3, Iss
5, pp 531-535
Buttar D; Charlton MH; Docherty R; Starbuck J
Theoretical investigations of conformational aspects
of polymorphism. Part 1: O-acetamidobenzamide
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS
2 1998, Iss 4, pp 763-772
van Eijck BP; Kroon J
UPACK program package for crystal structure prediction:
Force fields and crystal structure generation for small carbohydrate molecules
JOURNAL OF COMPUTATIONAL CHEMISTRY 1999, Vol 20,
Iss 8, pp 799-812
Filippini G; Gavezzotti A; Novoa JJ
Modelling the crystal structure of the 2-hydronitronylnitroxide
radical (HNN): observed and computer-generated polymorphs
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
1999, Vol 55, pp
543-553
Breu J; Domel H; Norrby PO
Chiral recognition among trisdiimine-metal complexes,
7 - Racemic compound formation versus conglomerate formation with [M(bpy)(3)](PF6)(2)
(M = Ni, Zn, Ru); Lattice energy minimisations and implications for structure
prediction
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2000, Iss
11, pp 2409-2419
Lommerse JPM; Motherwell WDS; Ammon HL; Dunitz JD;
Gavezzotti A; Hofmann DWM; Leusen FJJ; Mooij WTM; Price SL; Schweizer B;
Schmidt MU; van Eijck BP; Verwer P; Williams DE
A test of crystal structure prediction of small
organic molecules
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
2000, Vol 56, pp 697-714
van Eijck BP; Kroon J
Structure predictions allowing more than one molecule
in the asymmetric unit
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
2000, Vol 56, pp 535-542
Newsam JM; Freeman CM; Leusen FJJ
Crystal structure solution and prediction via global
and local optimization
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
1999, Vol 4, Iss 6, pp
515-528
Bond AD; Feeder N; Teat SJ; Jones W
The solid-state structure of 3-hydroxy-4-methyl-2(3H)-thiazolethione:
Prediction and measurement
TETRAHEDRON 2000, Vol 56, Iss 36, pp 6617-6624
Smrcok L; Durik M
On reliability of R-wp in structure modelling
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2000, Vol 215,
Iss 7, pp 384-385
Chin DN; Palmore GTR; Whitesides GM
Predicting crystalline packing arrangements of molecules
that form hydrogen-bonded tapes
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1999, Vol
121, Iss 10, pp 2115-2122
A. Gavezzotti & G. Filippini,
Computer prediction of organic crystal structures
using partial X-ray diffraction data,
J. Amer. Chem. Soc. 118 (1996) 7153-7157.
Gavezzotti-A
Structure and intermolecular potentials in molecular
crystals
MODELLING-AND-SIMULATION-IN-MATERIALS-SCIENCE-AND-ENGINEERING.
MAY 2002; 10 (3) : R1-R29
Polymorphism, phase transitions and the attempts
at crystal structure prediction are examined, together with models for the
reproduction and possible prediction of crystal morphology. Simulations of
crystal growth and nucleation, also extremely important for prediction and
control of organic crystal structures, are discussed.
Mellot-Draznieks-C; Girard-S; Ferey-G; Schon-JC;
Cancarevic-Z; Jansen-M
Computational design and prediction of interesting
not-yet-synthesized structures of inorganic materials by using building
unit concepts
CHEMISTRY-A-EUROPEAN-JOURNAL. SEP 16 2002; 8 (18)
: 4103-4113
A. D. Bond and W. Jones
Structure prediction as a tool for solution of the
crystal structures of metallo-organic complexes using powder X-ray diffraction
data
Acta Cryst. (2002). B58, 233-243
Schon-JC; Jansen-M
Determination, prediction, and understanding of
structures, using the energy landscapes of chemical systems - Part I
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 216 (2001) : 307-325
Schon-JC; Jansen-M
Determination, prediction, and understanding of
structures, using the energy landscapes of chemical systems - Part III
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 216 (2001) 361-383
These include structure prediction of extended and
molecular crystals, structure prediction and folding of proteins, structure
analysis of zeolites, and structure determination of crystals from powder
diffraction data.
Potter BS. Palmer RA. Withnall R. Chowdhry BZ. Price
SL.
Aza analogues of nucleic acid bases: experimental
determination and computational prediction of the crystal structure of anhydrous
5-azauracil
J. Mol. Struct. 486(Special Issue SI):349-361, 1999.
T.S. Bush, C.R.A. Catlow and P.D. Battle,
Evolutionary programming techniques for predicting
inorganic crystal structures
J. Mater. Chem. 5 (1995) 1269-1272.
Koudelka-B; Capkova-P
Supramol - a program for structure analysis of intercalates
using molecular simulations: the structure of VOPO4.C6H4O2
JOURNAL-OF-MOLECULAR-MODELING. 2002; 8 (5) : 184-190
A method of structure analysis of intercalates has
been developed that uses a combination of molecular simulations with powder
diffraction.
Altomare A., Giacovazzo C., Ianigro M., Moliterni
AGG, Rizzi R
Peak labelling in electron density maps from powder
data: the use of crystal chemical information
J. Appl. Cryst. 35 (2002) 21-27.
Hsu-HP; Lin-SC; Hansmann-UHE
Energy landscape paving for X-ray structure determination
of organic molecules
ACTA-CRYSTALLOGRAPHICA-SECTION-A. MAY 2002; 58 Part
3 : 259-264
The new approach has been tested using the example
of 9-(methylamino)-1H-phenalen-1-one 1,4-dioxan-2-y1 hydroperoxide solvate
(C14H11NO.C4H8O4). The results indicate that, for this example, ELP outperforms
standard techniques such as simulated annealing.
Weirich-TE; Winterer-M; Seifried-S; Mayer-J
Structure of nanocrystalline anatase solved and
refined from electron powder data
ACTA-CRYSTALLOGRAPHICA-SECTION-A. JUL 2002; 58 Part
4 : 308-315
Energy-filtered Debye-Scherrer electron powder data
have been successfully employed to determine the structure of nanocrystalline
anatase (TiO2). The performed structure analysis includes determining the
unit cell, space group, solving the structure via direct methods from extracted
intensities and refining the structure using the Rietveld technique. The
result of the present study shows that the methods originally developed
for determining structures from X-ray powder data work equally well with
data from electron powder diffraction.
Middleton-DA; Peng-X; Saunders-D; Shankland-K; David-WIF;
Markvardsen-AJ
Conformational analysis by solid-state NMR and its
application to restrained structure determination from powder diffraction
data
CHEMICAL-COMMUNICATIONS. 2002; (17) : 1976-1977
Solid-state NMR is used to dramatically improve
the efficiency and reliability of molecular crystal structure determination
from X-ray powder diffraction data.
BETHANIS-K; TZAMALIS-P; HOUNTAS-A; TSOUCARIS-G
Ab initio determination of a crystal structure by
means of the Schrodinger equation
Acta-crystallographica-Section-A-Foundations-of-crystallography.
2002; 58 (p.3) : 265-269
It is shown that the use of the Schrodinger equation
may lead to the ab initio determination of the positions of the nuclei
in a crystal, given a limited number of diffracted-beam intensities.
IDA-T; TORAYA-H
Deconvolution of the instrumental functions in powder
X-ray diffractometry
Journal-of-applied-crystallography. 2002; 35 (p.1)
: 58-68
S. Brenner, L.B. McCusker and C. Baerlocher,
The application of structure envelopes in structure
determination from powder diffraction data
J. Appl. Cryst. 35 (2002) 243-252.
Hao,-Q
Phasing from an envelope.
Acta-Crystallogr-D-Biol-Crystallogr. 2001 Oct;
57(Pt 10): 1410-4
D.M. Ockwell, M.A. Hough, J.G. Grossmann, S.S. Hasnain
and Q. Hao
Implementation of cluster analysis for ab initio
phasing using the molecular envelope from solution X-ray scattering
Acta Cryst. D56 (2000) 1002-1006.
Program FSEARCH
Heuer-M
The determination of site occupancies using a new
strategy in Rietveld refinements
JOURNAL-OF-APPLIED-CRYSTALLOGRAPHY, 34 (2001) 271-279
The purpose of the study reported here was to determine
if the LOT method can also be used in Rietveld refinements.
David WIF
Robust Rietveld refinement in the presence of impurity
phases
J. Appl. Cryst. 34 (2001) 691-698.
A.J. Markvardsen, W.I.F. David, J.C. Johnson &
K. Shankland,
A probabilistic approach to space-group determination
from powder diffraction data.
Acta Cryst. A57 (2001) 47-54.
Shiono-M; Takakura-H; Yamamoto-A
Ab initio structure solutions of quasicrystals by
a density modification method
FERROELECTRICS-. 2001; 250 (1-4) : 293-296
Turner GW, Tedesco E, Harris KDM, Johnston RL, Kariuki
BM
A method for understanding characteristics of multi-dimensional
hypersurfaces, illustrated by energy and powder profile R-factor hypersurfaces
for molecular crystals
Z. Kristallogr. 216 (2001) 187-189.
V.Y. Lunin, L.N. Lunina, T.E. Petrova, T.P. Skovoroda,
A.G. Urzhumtsev and A.D. Podjarny,
Low-resolution ab initio phasing: problems and advances
Acta Cryst. D56 (2000) 1223-1232.
C.L. Henley, V. Elser and M. Mihalkovic,
Structure determinations for random-tiling quasicrystals
Z. Kristallogr. 215 (2000) 553-568.
K. Pilz and K.F. Fischer,
Solving crystal structures without Fourier mapping.
II. Non-centrosymmetric case
Z. Kristallogr. 215 (2000) 640-649.
V.I. Korsunsky,
The investigation of structure of heavy metal clusters
and polynuclear complexes in powder-samples with the radial distribution
function method
Coordination Chem. Reviews 199 (2000) 55-87.
D.I. Svergun,
Advanced solution scattering data analysis methods
and their applications
J. Appl. Cryst. 33 (2000) 530-534.
Guo-Liping; Cheng-Zhixu (China Inst. of Atomic Energy,
Beijing (China)
A profile fitting software package (CPOWDER) and
its application in powder diffraction research
Atomic-Energy-Science-and-Technology (Mar 2000)
v. 34(2) p. 120-124
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