Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)
出版年份 2014 全文链接
标题
Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)
作者
关键词
-
出版物
Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
Volume 70, Issue 6, Pages 1020-1032
出版商
International Union of Crystallography (IUCr)
发表日期
2014-12-01
DOI
10.1107/s2052520614022902
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- 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
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started