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 *

160 related articles for article (PubMed ID: 28933853)

  • 1. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Nonplanar Molecules.
    Whittleton SR; Otero-de-la-Roza A; Johnson ER
    J Chem Theory Comput; 2017 Nov; 13(11):5332-5342. PubMed ID: 28933853
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction.
    Whittleton SR; Otero-de-la-Roza A; Johnson ER
    J Chem Theory Comput; 2017 Feb; 13(2):441-450. PubMed ID: 27977188
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction.
    LeBlanc LM; Otero-de-la-Roza A; Johnson ER
    J Chem Theory Comput; 2018 Apr; 14(4):2265-2276. PubMed ID: 29498837
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries.
    Otero-de-la-Roza A; Johnson ER
    J Chem Phys; 2020 Aug; 153(5):054121. PubMed ID: 32770899
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals.
    Otero-de-la-Roza A; LeBlanc LM; Johnson ER
    J Chem Theory Comput; 2019 Sep; 15(9):4933-4944. PubMed ID: 31369256
    [TBL] [Abstract][Full Text] [Related]  

  • 6. XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy.
    Price AJA; Otero-de-la-Roza A; Johnson ER
    Chem Sci; 2023 Feb; 14(5):1252-1262. PubMed ID: 36756332
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.
    Asmadi A; Neumann MA; Kendrick J; Girard P; Perrin MA; Leusen FJ
    J Phys Chem B; 2009 Dec; 113(51):16303-13. PubMed ID: 19950907
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model.
    Christian MS; Otero-de-la-Roza A; Johnson ER
    J Chem Theory Comput; 2016 Jul; 12(7):3305-15. PubMed ID: 27253340
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation.
    Iuzzolino L; McCabe P; Price SL; Brandenburg JG
    Faraday Discuss; 2018 Oct; 211(0):275-296. PubMed ID: 30035288
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model.
    Mohebifar M; Johnson ER; Rowley CN
    J Chem Theory Comput; 2017 Dec; 13(12):6146-6157. PubMed ID: 29149556
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model.
    Otero-de-la-Roza A; Johnson ER
    J Chem Theory Comput; 2015 Sep; 11(9):4033-40. PubMed ID: 26575899
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals.
    LeBlanc LM; Weatherby JA; Otero-de-la-Roza A; Johnson ER
    J Chem Theory Comput; 2018 Nov; 14(11):5715-5724. PubMed ID: 30351005
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction.
    Tuca E; DiLabio G; Otero-de-la-Roza A
    J Chem Inf Model; 2022 Sep; 62(17):4107-4121. PubMed ID: 35980964
    [TBL] [Abstract][Full Text] [Related]  

  • 15. First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach.
    Hoja J; Tkatchenko A
    Faraday Discuss; 2018 Oct; 211(0):253-274. PubMed ID: 30042995
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Predictability of the polymorphs of small organic compounds: crystal structure predictions of four benchmark blind test molecules.
    Chan HC; Kendrick J; Leusen FJ
    Phys Chem Chem Phys; 2011 Dec; 13(45):20361-70. PubMed ID: 21993855
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A test of crystal structure prediction of small organic molecules.
    Lommerse JP; Motherwell WD; Ammon HL; Dunitz JD; Gavezzotti A; Hofmann DW; Leusen FJ; Mooij WT; Price SL; Schweizer B; Schmidt MU; van Eijck BP ; Verwer P; Williams DE
    Acta Crystallogr B; 2000 Aug; 56(Pt 4):697-714. PubMed ID: 10944263
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals.
    Otero-de-la-Roza A; Johnson ER
    J Chem Phys; 2013 May; 138(20):204109. PubMed ID: 23742456
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A benchmark for non-covalent interactions in solids.
    Otero-de-la-Roza A; Johnson ER
    J Chem Phys; 2012 Aug; 137(5):054103. PubMed ID: 22894328
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.