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.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

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]  

  • 15. Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes.
    Sneddon S; Dawson DM; Pickard CJ; Ashbrook SE
    Phys Chem Chem Phys; 2014 Feb; 16(6):2660-73. PubMed ID: 24382479
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography.
    Holmes ST; Vojvodin CS; Schurko RW
    J Phys Chem A; 2020 Dec; 124(49):10312-10323. PubMed ID: 33259216
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Crystal engineering on industrial diaryl pigments using lattice energy minimizations and X-ray powder diffraction.
    Schmidt MU; Dinnebier RE; Kalkhof H
    J Phys Chem B; 2007 Aug; 111(33):9722-32. PubMed ID: 17672490
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Determination of H-Atom Positions in Organic Crystal Structures by NEXAFS Combined with Density Functional Theory: a Study of Two-Component Systems Containing Isonicotinamide.
    Edwards PT; Saunders LK; Grinter DC; Ferrer P; Held G; Shotton EJ; Schroeder SLM
    J Phys Chem A; 2022 May; 126(19):2889-2898. PubMed ID: 35537046
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.
    Beran GJO; Greenwell C; Cook C; Řezáč J
    Acc Chem Res; 2023 Dec; 56(23):3525-3534. PubMed ID: 37963266
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Decafluorocyclohex-1-ene at 4.2 K - crystal structure and theoretical analysis of weak interactions.
    Smrčok L; Mach P; Le Bail A
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2013 Aug; 69(Pt 4):395-404. PubMed ID: 23873065
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.