BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

243 related articles for article (PubMed ID: 24550154)

  • 1. Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions.
    Chiu CC; Vayssilov GN; Genest A; Borgna A; Rösch N
    J Comput Chem; 2014 Apr; 35(10):809-19. PubMed ID: 24550154
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
    Göltl F; Grüneis A; Bučko T; Hafner J
    J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.
    Göltl F; Hafner J
    J Chem Phys; 2011 Feb; 134(6):064102. PubMed ID: 21322656
    [TBL] [Abstract][Full Text] [Related]  

  • 4. CO2 capture by metal-organic frameworks with van der Waals density functionals.
    Poloni R; Smit B; Neaton JB
    J Phys Chem A; 2012 May; 116(20):4957-64. PubMed ID: 22519821
    [TBL] [Abstract][Full Text] [Related]  

  • 5. An assessment of density functionals for predicting CO
    Lee JH; Hyldgaard P; Neaton JB
    J Chem Phys; 2022 Apr; 156(15):154113. PubMed ID: 35459296
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study.
    Hansen N; Kerber T; Sauer J; Bell AT; Keil FJ
    J Am Chem Soc; 2010 Aug; 132(33):11525-38. PubMed ID: 20677757
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A novel correction scheme for DFT: a combined vdW-DF/CCSD(T) approach.
    Hermann J; Bludský O
    J Chem Phys; 2013 Jul; 139(3):034115. PubMed ID: 23883018
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature.
    Göltl F; Hafner J
    Microporous Mesoporous Mater; 2013 Jan; 166(1):176-184. PubMed ID: 25540604
    [TBL] [Abstract][Full Text] [Related]  

  • 9. CO
    Muttaqien F; Hamamoto Y; Hamada I; Inagaki K; Shiozawa Y; Mukai K; Koitaya T; Yoshimoto S; Yoshinobu J; Morikawa Y
    J Chem Phys; 2017 Sep; 147(9):094702. PubMed ID: 28886627
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001).
    Kebede GG; Spångberg D; Mitev PD; Broqvist P; Hermansson K
    J Chem Phys; 2017 Feb; 146(6):064703. PubMed ID: 28201901
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations.
    Fischer M; Brauer J
    ChemistryOpen; 2024 Feb; ():e202300273. PubMed ID: 38385822
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Adsorption of CO2, N2, and CH4 in Cs-exchanged chabazite: a combination of van der Waals density functional theory calculations and experiment study.
    Shang J; Li G; Singh R; Xiao P; Danaci D; Liu JZ; Webley PA
    J Chem Phys; 2014 Feb; 140(8):084705. PubMed ID: 24588189
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Effect of dispersion correction on the Au(1 1 1)-H2O interface: a first-principles study.
    Nadler R; Sanz JF
    J Chem Phys; 2012 Sep; 137(11):114709. PubMed ID: 22998283
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite.
    Tuma C; Sauer J
    Phys Chem Chem Phys; 2006 Sep; 8(34):3955-65. PubMed ID: 17028686
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Physisorption of nucleobases on graphene: a comparative van der Waals study.
    Le D; Kara A; Schröder E; Hyldgaard P; Rahman TS
    J Phys Condens Matter; 2012 Oct; 24(42):424210. PubMed ID: 23032709
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.
    Cho Y; Cho WJ; Youn IS; Lee G; Singh NJ; Kim KS
    Acc Chem Res; 2014 Nov; 47(11):3321-30. PubMed ID: 25338296
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101).
    Antony A; Hakanoglu C; Asthagiri A; Weaver JF
    J Chem Phys; 2012 Feb; 136(5):054702. PubMed ID: 22320754
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Theoretical study of the adsorption of C1-C4 primary alcohols in H-ZSM-5.
    Nguyen CM; Reyniers MF; Marin GB
    Phys Chem Chem Phys; 2010 Aug; 12(32):9481-93. PubMed ID: 20614069
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation.
    Song JW; Tsuneda T; Sato T; Hirao K
    Org Lett; 2010 Apr; 12(7):1440-3. PubMed ID: 20218635
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals.
    Kocman M; Jurečka P; Dubecký M; Otyepka M; Cho Y; Kim KS
    Phys Chem Chem Phys; 2015 Mar; 17(9):6423-32. PubMed ID: 25655486
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.