BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

194 related articles for article (PubMed ID: 29396847)

  • 1. Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.
    Vanduyfhuys L; Vandenbrande S; Wieme J; Waroquier M; Verstraelen T; Van Speybroeck V
    J Comput Chem; 2018 Jun; 39(16):999-1011. PubMed ID: 29396847
    [TBL] [Abstract][Full Text] [Related]  

  • 2. QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.
    Vanduyfhuys L; Vandenbrande S; Verstraelen T; Schmid R; Waroquier M; Van Speybroeck V
    J Comput Chem; 2015 May; 36(13):1015-27. PubMed ID: 25740170
    [TBL] [Abstract][Full Text] [Related]  

  • 3. A general forcefield for accurate phonon properties of metal-organic frameworks.
    Bristow JK; Skelton JM; Svane KL; Walsh A; Gale JD
    Phys Chem Chem Phys; 2016 Oct; 18(42):29316-29329. PubMed ID: 27731872
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks.
    Rogge SMJ; Waroquier M; Van Speybroeck V
    Acc Chem Res; 2018 Jan; 51(1):138-148. PubMed ID: 29155552
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF.
    Bristow JK; Tiana D; Walsh A
    J Chem Theory Comput; 2014 Oct; 10(10):4644-4652. PubMed ID: 25574157
    [TBL] [Abstract][Full Text] [Related]  

  • 6. On flexible force fields for metal-organic frameworks: Recent developments and future prospects.
    Heinen J; Dubbeldam D
    Wiley Interdiscip Rev Comput Mol Sci; 2018; 8(4):e1363. PubMed ID: 30008812
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A neural network potential for the IRMOF series and its application for thermal and mechanical behaviors.
    Tayfuroglu O; Kocak A; Zorlu Y
    Phys Chem Chem Phys; 2022 May; 24(19):11882-11897. PubMed ID: 35510633
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Metal-organic frameworks properties from hybrid density functional approximations.
    Donà L; Brandenburg JG; Civalleri B
    J Chem Phys; 2022 Mar; 156(9):094706. PubMed ID: 35259908
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Ab initio parametrized MM3 force field for the metal-organic framework MOF-5.
    Tafipolsky M; Amirjalayer S; Schmid R
    J Comput Chem; 2007 May; 28(7):1169-76. PubMed ID: 17301955
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Systematic first principles parameterization of force fields for metal-organic frameworks using a genetic algorithm approach.
    Tafipolsky M; Schmid R
    J Phys Chem B; 2009 Feb; 113(5):1341-52. PubMed ID: 19133795
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations.
    Ortiz AU; Boutin A; Coudert FX
    Chem Commun (Camb); 2014 Jun; 50(44):5867-70. PubMed ID: 24752232
    [TBL] [Abstract][Full Text] [Related]  

  • 12. [Application of gas chromatography separation based on metal-organic framework material as stationary phase].
    Tang W; Meng S; Xu M; Gu Z
    Se Pu; 2021 Jan; 39(1):57-68. PubMed ID: 34227359
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Exploring the Impact of the Linker Length on Heat Transport in Metal-Organic Frameworks.
    Wieser S; Kamencek T; Schmid R; Bedoya-Martínez N; Zojer E
    Nanomaterials (Basel); 2022 Jun; 12(13):. PubMed ID: 35807978
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Force-Field Prediction of Materials Properties in Metal-Organic Frameworks.
    Boyd PG; Moosavi SM; Witman M; Smit B
    J Phys Chem Lett; 2017 Jan; 8(2):357-363. PubMed ID: 28008758
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Coarse graining of force fields for metal-organic frameworks.
    Dürholt JP; Galvelis R; Schmid R
    Dalton Trans; 2016 Mar; 45(10):4370-9. PubMed ID: 26732756
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor.
    Heinen J; Burtch NC; Walton KS; Dubbeldam D
    J Chem Theory Comput; 2017 Aug; 13(8):3722-3730. PubMed ID: 28661672
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials.
    Hoffman AEJ; Temmerman W; Campbell E; Damin AA; Lezcano-Gonzalez I; Beale AM; Bordiga S; Hofkens J; Van Speybroeck V
    J Chem Theory Comput; 2024 Jan; 20(2):513-531. PubMed ID: 38157404
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Parametrization of Nonbonded Force Field Terms for Metal-Organic Frameworks Using Machine Learning Approach.
    Korolev VV; Nevolin YM; Manz TA; Protsenko PV
    J Chem Inf Model; 2021 Dec; 61(12):5774-5784. PubMed ID: 34787430
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Energetic Systematics of Metal-Organic Frameworks: A Case Study of Al(III)-Trimesate MOF Isomers.
    Li J; Goncharov VG; Strzelecki AC; Xu H; Guo X; Zhang Q
    Inorg Chem; 2022 Sep; 61(38):15152-15165. PubMed ID: 36099470
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic Frameworks.
    Demuynck R; Wieme J; Rogge SMJ; Dedecker KD; Vanduyfhuys L; Waroquier M; Van Speybroeck V
    J Chem Theory Comput; 2018 Nov; 14(11):5511-5526. PubMed ID: 30336016
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.