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360 related items for PubMed ID: 26593030

  • 1. 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 09; 8(10):3902-10. PubMed ID: 26593030
    [Abstract] [Full Text] [Related]

  • 2. Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations.
    Biswas A, Dasari S, Mallik BS.
    J Phys Chem B; 2020 Nov 25; 124(47):10752-10765. PubMed ID: 33191737
    [Abstract] [Full Text] [Related]

  • 3. 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 29; 113(4):1127-31. PubMed ID: 19123911
    [Abstract] [Full Text] [Related]

  • 4. 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 14; 134(2):024516. PubMed ID: 21241129
    [Abstract] [Full Text] [Related]

  • 5. Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation.
    Ohto T, Dodia M, Imoto S, Nagata Y.
    J Chem Theory Comput; 2019 Jan 08; 15(1):595-602. PubMed ID: 30468702
    [Abstract] [Full Text] [Related]

  • 6. Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals.
    Biswas A, Mallik BS.
    J Phys Chem B; 2021 Jul 01; 125(25):6994-7008. PubMed ID: 34142827
    [Abstract] [Full Text] [Related]

  • 7. An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal-organic frameworks.
    Lee JH, Hyldgaard P, Neaton JB.
    J Chem Phys; 2022 Apr 21; 156(15):154113. PubMed ID: 35459296
    [Abstract] [Full Text] [Related]

  • 8. Dispersion Corrected Atom-Centered Potentials for Phosphorus.
    Cascella M, Lin IC, Tavernelli I, Rothlisberger U.
    J Chem Theory Comput; 2009 Nov 10; 5(11):2930-4. PubMed ID: 26609974
    [Abstract] [Full Text] [Related]

  • 9. Comparative assessment of the performance of density functionals and dispersion correction on different properties of dicationic ionic liquids - an ab initio molecular dynamics (AIMD) study.
    Ostadsharif Memar Z, Moosavi M.
    Phys Chem Chem Phys; 2024 Oct 17; 26(40):26109-26128. PubMed ID: 39378023
    [Abstract] [Full Text] [Related]

  • 10. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble.
    Zheng L, Chen M, Sun Z, Ko HY, Santra B, Dhuvad P, Wu X.
    J Chem Phys; 2018 Apr 28; 148(16):164505. PubMed ID: 29716217
    [Abstract] [Full Text] [Related]

  • 11. Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes.
    Corminboeuf C.
    Acc Chem Res; 2014 Nov 18; 47(11):3217-24. PubMed ID: 24655016
    [Abstract] [Full Text] [Related]

  • 12. Structure and stability of weakly chemisorbed ethene adsorbed on low-index Cu surfaces: performance of density functionals with van der Waals interactions.
    Hanke F, Dyer MS, Björk J, Persson M.
    J Phys Condens Matter; 2012 Oct 24; 24(42):424217. PubMed ID: 23031831
    [Abstract] [Full Text] [Related]

  • 13. Effects of density functionals and dispersion interactions on geometries, bond energies and harmonic frequencies of EUX3 (E=N, P, CH; X=H, F, Cl).
    Pandey KK, Patidar P, Patidar SK, Vishwakarma R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec 10; 133():846-55. PubMed ID: 25014545
    [Abstract] [Full Text] [Related]

  • 14. 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 08; 115(48):14149-60. PubMed ID: 21806000
    [Abstract] [Full Text] [Related]

  • 15. A density-functional theory-based neural network potential for water clusters including van der Waals corrections.
    Morawietz T, Behler J.
    J Phys Chem A; 2013 Aug 15; 117(32):7356-66. PubMed ID: 23557541
    [Abstract] [Full Text] [Related]

  • 16. 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 07; 31(31):315501. PubMed ID: 30978711
    [Abstract] [Full Text] [Related]

  • 17. Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.
    Schmidt J, VandeVondele J, Kuo IF, Sebastiani D, Siepmann JI, Hutter J, Mundy CJ.
    J Phys Chem B; 2009 Sep 03; 113(35):11959-64. PubMed ID: 19663399
    [Abstract] [Full Text] [Related]

  • 18. Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.
    Baer MD, Mundy CJ, McGrath MJ, Kuo IF, Siepmann JI, Tobias DJ.
    J Chem Phys; 2011 Sep 28; 135(12):124712. PubMed ID: 21974557
    [Abstract] [Full Text] [Related]

  • 19. Accurate description of van der Waals complexes by density functional theory including empirical corrections.
    Grimme S.
    J Comput Chem; 2004 Sep 28; 25(12):1463-73. PubMed ID: 15224390
    [Abstract] [Full Text] [Related]

  • 20. Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations.
    Izvekov S, Swanson JM.
    J Chem Phys; 2011 May 21; 134(19):194109. PubMed ID: 21599046
    [Abstract] [Full Text] [Related]

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