Computationally Assisted Structure Determination for Molecular Materials from X-ray Powder Diffraction Data

Robert B. Hammond; Kevin J. Roberts; Robert Docherty; Michael Edmondson

doi:10.1021/jp971535q

Computationally Assisted Structure Determination for Molecular Materials from X-ray Powder Diffraction Data

The Journal of Physical Chemistry B ◽

10.1021/jp971535q ◽

1997 ◽

Vol 101 (33) ◽

pp. 6532-6536 ◽

Cited By ~ 27

Author(s):

Robert B. Hammond ◽

Kevin J. Roberts ◽

Robert Docherty ◽

Michael Edmondson

Keyword(s):

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Powder Diffraction Data ◽

Molecular Materials ◽

X Ray

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The ab initio structure determination of [(CH3)4N]2Ge4MnS10 from X-ray powder diffraction data

Journal of Alloys and Compounds ◽

10.1016/0925-8388(94)05021-x ◽

1995 ◽

Vol 219 (1-2) ◽

pp. 111-115 ◽

Cited By ~ 14

Author(s):

O. Achak ◽

J.Y. Pivan ◽

M. Maunaye ◽

M. Louër ◽

D. Louër

Keyword(s):

Ab Initio ◽

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Powder Diffraction Data ◽

X Ray ◽

Ab Initio Structure

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Interpreting structural motifs of molecular materials by way of crystal structure determination directly from powder diffraction data

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767302090669 ◽

2002 ◽

Vol 58 (s1) ◽

pp. c141-c141

Author(s):

E. Y. Cheung ◽

K. D. M. Harris ◽

R. L. Johnston ◽

G. W. Turner ◽

S. Habershon ◽

...

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Crystal Structure Determination ◽

Powder Diffraction Data ◽

Molecular Materials ◽

Structural Motifs

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The Ab initio crystal structure determination of CuPt3O6 from a combination of synchrotron X-ray and neutron powder diffraction data

Journal of Physics and Chemistry of Solids ◽

10.1016/0022-3697(91)90203-c ◽

1991 ◽

Vol 52 (10) ◽

pp. 1273-1279 ◽

Cited By ~ 5

Author(s):

J.A. Hriljac ◽

J.B. Parise ◽

G.H. Kwei ◽

K.B. Schwartz

Keyword(s):

Crystal Structure ◽

Ab Initio ◽

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Neutron Powder Diffraction ◽

Powder Diffraction Data ◽

X Ray ◽

Neutron Powder Diffraction Data

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Ab Initio Structure Determination from X-ray Powder Diffraction Data of Tetraaquabismuth(III) Triflate Obtained from the Nonahydrate

Chemistry of Materials ◽

10.1021/cm970361m ◽

1997 ◽

Vol 9 (12) ◽

pp. 3012-3016 ◽

Cited By ~ 20

Author(s):

Michèle Louër ◽

Christophe Le Roux ◽

Jacques Dubac

Keyword(s):

Ab Initio ◽

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Powder Diffraction Data ◽

X Ray ◽

Ab Initio Structure

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Multi-population evolutionary algorithm SPEA2 for crystal structure determination from X-ray powder diffraction data

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/734/1/012102 ◽

2020 ◽

Vol 734 ◽

pp. 012102

Author(s):

A N Zaloga ◽

S V Burakov ◽

I S Yakimov ◽

K A Gusev ◽

P S Dubinin

Keyword(s):

Crystal Structure ◽

Evolutionary Algorithm ◽

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Crystal Structure Determination ◽

Powder Diffraction Data ◽

X Ray

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Ab initio Structure Determination of [(Dimethylamino)methylene]bis[phosphonic Acid] Dihydrate from X-Ray Powder Diffraction Data: Comparison with the Corresponding Monohydrate and Unhydrated Form

Helvetica Chimica Acta ◽

10.1002/(sici)1522-2675(19990113)82:1<35::aid-hlca35>3.0.co;2-# ◽

1999 ◽

Vol 82 (1) ◽

pp. 35-43 ◽

Cited By ~ 1

Author(s):

Antonia Neels ◽

Helen Stoeckli-Evans ◽

Burhkard Costisella ◽

Harald Jancke ◽

Kenneth D. Knudsen ◽

...

Keyword(s):

Ab Initio ◽

Powder Diffraction ◽

Phosphonic Acid ◽

Diffraction Data ◽

Structure Determination ◽

Powder Diffraction Data ◽

X Ray ◽

Data Comparison ◽

Ab Initio Structure

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U(UO2)(PO4)2, a New Mixed-Valence Uranium Orthophosphate: Ab Initio Structure Determination from Powder Diffraction Data and Optical and X-ray Photoelectron Spectra

Chemistry of Materials ◽

10.1021/cm00043a029 ◽

1994 ◽

Vol 6 (7) ◽

pp. 1049-1058 ◽

Cited By ~ 73

Author(s):

P. Benard ◽

D. Louer ◽

N. Dacheux ◽

V. Brandel ◽

M. Genet

Keyword(s):

Ab Initio ◽

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Mixed Valence ◽

Photoelectron Spectra ◽

Powder Diffraction Data ◽

X Ray ◽

Ab Initio Structure

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A benchmark method for global optimization problems in structure determination from powder diffraction data

Journal of Applied Crystallography ◽

10.1107/s0021889810008113 ◽

2010 ◽

Vol 43 (3) ◽

pp. 401-406 ◽

Cited By ~ 7

Author(s):

Kenneth Shankland ◽

Anders J. Markvardsen ◽

Christopher Rowlatt ◽

Norman Shankland ◽

William I. F. David

Keyword(s):

Powder Diffraction ◽

Conjugate Gradient ◽

Diffraction Data ◽

Structure Determination ◽

Global Minimum ◽

Optimization Problems ◽

Powder Diffraction Data ◽

X Ray ◽

Newton Raphson ◽

Quasi Newton

Quasi-Newton–Raphson minimization and conjugate gradient minimization have been used to solve the crystal structures of famotidine form B and capsaicin from X-ray powder diffraction data and characterize the χ2agreement surfaces. One million quasi-Newton–Raphson minimizations found the famotidine global minimum with a frequency ofca1 in 5000 and the capsaicin global minimum with a frequency ofca1 in 10 000. These results, which are corroborated by conjugate gradient minimization, demonstrate the existence of numerous pathways from some of the highest points on these χ2agreement surfaces to the respective global minima, which are passable using only downhill moves. This important observation has significant ramifications for the development of improved structure determination algorithms.

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Crystal structure determination of AlVMoO7 from X-ray powder diffraction data

European Journal of Solid State and Inorganic Chemistry ◽

10.1016/s0992-4361(98)80028-3 ◽

1998 ◽

Vol 35 (6-7) ◽

pp. 519-530 ◽

Cited By ~ 2

Author(s):

K. Knorr ◽

P. Jakubus ◽

G. Dabrowska ◽

M. Kurzawa

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Crystal Structure Determination ◽

Powder Diffraction Data ◽

X Ray

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TlHP2O7: structure determination from X-ray powder diffraction data

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536806054778 ◽

2007 ◽

Vol 63 (2) ◽

pp. m38-m40

Author(s):

Ludmila S. Ivashkevich ◽

Kirill A. Selevich ◽

Alexander S. Lyakhov ◽

Anatoly F. Selevich

Keyword(s):

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Powder Diffraction Data ◽

X Ray

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