These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
222 related articles for article (PubMed ID: 25449625)
1. Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D). van de Streek J; Neumann MA Acta Crystallogr B Struct Sci Cryst Eng Mater; 2014 Dec; 70(Pt 6):1020-32. PubMed ID: 25449625 [TBL] [Abstract][Full Text] [Related]
2. Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory. Hempler D; Schmidt MU; van de Streek J Acta Crystallogr B Struct Sci Cryst Eng Mater; 2017 Aug; 73(Pt 4):756-766. PubMed ID: 28762985 [TBL] [Abstract][Full Text] [Related]
3. Ambiguous structure determination from powder data: four different structural models of 4,11-di-fluoro-quinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D. Schlesinger C; Fitterer A; Buchsbaum C; Habermehl S; Chierotti MR; Nervi C; Schmidt MU IUCrJ; 2022 Jul; 9(Pt 4):406-424. PubMed ID: 35844476 [TBL] [Abstract][Full Text] [Related]
4. Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D. Bravetti F; Tapmeyer L; Skorodumov K; Alig E; Habermehl S; Hühn R; Bordignon S; Gallo A; Nervi C; Chierotti MR; Schmidt MU IUCrJ; 2023 Jul; 10(Pt 4):448-463. PubMed ID: 37335768 [TBL] [Abstract][Full Text] [Related]
5. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations. van de Streek J; Neumann MA Acta Crystallogr B; 2010 Oct; 66(Pt 5):544-58. PubMed ID: 20841921 [TBL] [Abstract][Full Text] [Related]
6. Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder. Dittrich B; Fabbiani FPA; Henn J; Schmidt MU; Macchi P; Meindl K; Spackman MA Acta Crystallogr B Struct Sci Cryst Eng Mater; 2018 Oct; 74(Pt 5):416-426. PubMed ID: 30297547 [TBL] [Abstract][Full Text] [Related]
7. Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data. Solovyov LA Acta Crystallogr B Struct Sci Cryst Eng Mater; 2016 Oct; 72(Pt 5):738-743. PubMed ID: 27698315 [TBL] [Abstract][Full Text] [Related]
8. Determination of structure and properties of molecular crystals from first principles. Szalewicz K Acc Chem Res; 2014 Nov; 47(11):3266-74. PubMed ID: 25354310 [TBL] [Abstract][Full Text] [Related]
9. Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D. van de Streek J Acta Crystallogr B Struct Sci Cryst Eng Mater; 2015 Feb; 71(Pt 1):89-94. PubMed ID: 25643720 [TBL] [Abstract][Full Text] [Related]
10. Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations. van de Streek J; Rantanen J; Bond AD Acta Crystallogr C; 2013 Nov; 69(Pt 11):1229-33. PubMed ID: 24192164 [TBL] [Abstract][Full Text] [Related]
11. Molecular modeling of proteins: a strategy for energy minimization by molecular mechanics in the AMBER force field. Kini RM; Evans HJ J Biomol Struct Dyn; 1991 Dec; 9(3):475-88. PubMed ID: 1687724 [TBL] [Abstract][Full Text] [Related]
12. Dispersion-corrected density functional theory for aromatic interactions in complex systems. Ehrlich S; Moellmann J; Grimme S Acc Chem Res; 2013 Apr; 46(4):916-26. PubMed ID: 22702344 [TBL] [Abstract][Full Text] [Related]
13. Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III. Naelapää K; van de Streek J; Rantanen J; Bond AD J Pharm Sci; 2012 Nov; 101(11):4214-9. PubMed ID: 22886472 [TBL] [Abstract][Full Text] [Related]
14. Crystal structure prediction and isostructurality of three small organic halogen compounds. Asmadi A; Kendrick J; Leusen FJ Phys Chem Chem Phys; 2010 Aug; 12(30):8571-9. PubMed ID: 20532368 [TBL] [Abstract][Full Text] [Related]