Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

Structure determination of three polymorphs of xylazine from laboratory powder diffraction data

(2014) Alvis Zvirgzdins et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and13C solid-state NMR

(2014) Xiaozhou Li et al.   Acta Crystallographica Section C-Structural Chemistry

Zoledronic acid: monoclinic and triclinic polymorphs from powder diffraction data

(2013) Vladimir V. Chernyshev et al.   ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

On the correlation between hydrogen bonding and melting points in the inositols

(2013) Sándor L. Bekö et al.   IUCrJ

Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs

(2012) Liana Vella-Zarb et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Structures of four polymorphs of the pesticide dithianon solved from X-ray powder diffraction data

(2012) Ivan Halasz et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Structure of the inclusion complex of β-cyclodextrin with lipoic acid from laboratory powder diffraction data

(2012) Csaba-Pal Rácz et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Reinterpretation of the monohydrate of clarithromycin from X-ray powder diffraction data as a trihydrate

(2012) Jacco van de Streek   ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

Clarithromycin form I determined by synchrotron X-ray powder diffraction

(2012) Shuji Noguchi et al.   ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

Clarithromycin monohydrate: a synchrotron X-ray powder study

(2012) Shuji Noguchi et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Polymorphism of Nifedipine: Crystal Structure and Reversible Transition of the Metastable β Polymorph

(2012) Erica Gunn et al.   CRYSTAL GROWTH & DESIGN

Rietveld refinement and structure verification using `Morse' restraints

(2012) Ivan S. Bushmarinov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Complementing High-Throughput X-ray Powder Diffraction Data With Quantum–Chemical Calculations: Application to Piroxicam Form III

(2012) Kaisa Naelapää et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Determination of the crystal structure of nifedipine formCby synchrotron powder diffraction

(2011) Mauro Bortolotti et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Tetramethylammonium borohydride from powder data

(2011) Tomasz Jaroń et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Accurate Hydrogen Positions in Organic Crystals: Assessing a Quantum-Chemical Aide

(2011) Volker L. Deringer et al.   CRYSTAL GROWTH & DESIGN

Crystal structure determination of the silver carboxylate dimer [Ag(O2C22H43)]2, silver behenate, using powder X-ray diffraction methods

(2011) Thomas N. Blanton et al.   POWDER DIFFRACTION

Ab initio structure determination of phase II of racemic ibuprofen by X-ray powder diffraction

(2010) Patrick Derollez et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Structure of N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, 13C solid-state NMR and molecular modelling

(2010) Adriana Hangan et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

(2010) Jacco van de Streek et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Redetermination of {5-[(7-chloroquinolinium-4-yl)amino]-2-hydroxybenzyl}diethylammonium dichloride dihydrate

(2010) Peter Mangwala Kimpende et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

β-Polymorph of phenazepam: a powder study

(2010) Gleb B. Sergeev et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Crystal structure study of selected xanthine derivatives

(2010) W. Lasocha et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

X-ray powder diffraction, solid-state NMR and dispersion-corrected DFT calculations to investigate the solid state structure of 2-ammonio-5-chloro-4-methylbenzenesulfonate

(2010) Sandor L. Bekö et al.   ZEITSCHRIFT FUR KRISTALLOGRAPHIE

Molecular and crystalline structures of three (S)-4-alkoxycarbonyl-2-azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data

(2009) Luis E. Seijas et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Towards a more reliable symmetry determination from powder diffraction: a redetermination of the low-temperature structure of 4-methylpyridine-N-oxide

(2009) Lukáš Palatinus et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Carvedilol dihydrogen phosphate hemihydrate: a powder study

(2009) Vladimir V. Chernyshev et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Capecitabine from X-ray powder synchrotron data

(2009) Jan Rohlicek et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Implementation and use of robust refinement in powder diffraction in the presence of impurities

(2009) Kevin H. Stone et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Orientational ordering in the low-temperature stable phases of deuterated thiophene

(2008) F. Damay et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Structures of mono-unsaturated triacylglycerols. V. The β′1-2, β′-3 and β2-3 polymorphs of 1,3-dilauroyl-2-oleoylglycerol (LaOLa) from synchrotron and laboratory powder diffraction data

(2008) Jan B. van Mechelen et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Molecular and crystalline structure of cycloheptanespiro-3′(4′H)-6′,7′,8′,9′-tetrahydrocyclohexa[b][1,4]thiazole-2′(5′H)-thione from powder synchrotron X-ray diffraction data

(2008) Edward E. Avila et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Effect of 1-Deoxy-d-lactose upon the Crystallization ofd-Lactose

(2008) Kevin P. Guiry et al.   CRYSTAL GROWTH & DESIGN

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

(2008) Clare F. Macrae et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY