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 *

332 related articles for article (PubMed ID: 21806000)

  • 1. Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like.
    Møgelhøj A; Kelkkanen AK; Wikfeldt KT; Schiøtz J; Mortensen JJ; Pettersson LG; Lundqvist BI; Jacobsen KW; Nilsson A; Nørskov JK
    J Phys Chem B; 2011 Dec; 115(48):14149-60. PubMed ID: 21806000
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Density, structure, and dynamics of water: the effect of van der Waals interactions.
    Wang J; Román-Pérez G; Soler JM; Artacho E; Fernández-Serra MV
    J Chem Phys; 2011 Jan; 134(2):024516. PubMed ID: 21241129
    [TBL] [Abstract][Full Text] [Related]  

  • 3. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water.
    DiStasio RA; Santra B; Li Z; Wu X; Car R
    J Chem Phys; 2014 Aug; 141(8):084502. PubMed ID: 25173016
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
    J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Importance of van der Waals interactions in liquid water.
    Lin IC; Seitsonen AP; Coutinho-Neto MD; Tavernelli I; Rothlisberger U
    J Phys Chem B; 2009 Jan; 113(4):1127-31. PubMed ID: 19123911
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers.
    Kelkkanen AK; Lundqvist BI; Nørskov JK
    J Chem Phys; 2009 Jul; 131(4):046102. PubMed ID: 19655929
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Influence of the van der Waals interaction in the dissociation dynamics of N2 on W(110) from first principles.
    Martin-Gondre L; Juaristi JI; Blanco-Rey M; Díez Muiño R; Alducin M
    J Chem Phys; 2015 Feb; 142(7):074704. PubMed ID: 25702021
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
    Santra B; Klimes J; Tkatchenko A; Alfè D; Slater B; Michaelides A; Car R; Scheffler M
    J Chem Phys; 2013 Oct; 139(15):154702. PubMed ID: 24160528
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections.
    Lin IC; Seitsonen AP; Tavernelli I; Rothlisberger U
    J Chem Theory Comput; 2012 Oct; 8(10):3902-10. PubMed ID: 26593030
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Entropy of liquid water from ab initio molecular dynamics.
    Zhang C; Spanu L; Galli G
    J Phys Chem B; 2011 Dec; 115(48):14190-5. PubMed ID: 21961845
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Water monomer interaction with gold nanoclusters from van der Waals density functional theory.
    Xue Y
    J Chem Phys; 2012 Jan; 136(2):024702. PubMed ID: 22260605
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Chemical accuracy for the van der Waals density functional.
    Klimeš J; Bowler DR; Michaelides A
    J Phys Condens Matter; 2010 Jan; 22(2):022201. PubMed ID: 21386245
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications.
    Wu J; Gygi F
    J Chem Phys; 2012 Jun; 136(22):224107. PubMed ID: 22713036
    [TBL] [Abstract][Full Text] [Related]  

  • 15. van der Waals exchange-correlation functionals over bulk and surface properties of transition metals.
    Avelar J; Bruix A; Garza J; Vargas R
    J Phys Condens Matter; 2019 Aug; 31(31):315501. PubMed ID: 30978711
    [TBL] [Abstract][Full Text] [Related]  

  • 16. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions.
    Santra B; Michaelides A; Fuchs M; Tkatchenko A; Filippi C; Scheffler M
    J Chem Phys; 2008 Nov; 129(19):194111. PubMed ID: 19026049
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Van der Waals effects in ab initio water at ambient and supercritical conditions.
    Jonchiere R; Seitsonen AP; Ferlat G; Saitta AM; Vuilleumier R
    J Chem Phys; 2011 Oct; 135(15):154503. PubMed ID: 22029320
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. 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]  

  • 20. 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]  

    [Next]    [New Search]
    of 17.