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 *

357 related articles for article (PubMed ID: 26588311)

  • 21. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions.
    Shimojo F; Wu Z; Nakano A; Kalia RK; Vashishta P
    J Chem Phys; 2010 Mar; 132(9):094106. PubMed ID: 20210388
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.
    Sun YY; Kim YH; Lee K; Zhang SB
    J Chem Phys; 2008 Oct; 129(15):154102. PubMed ID: 19045171
    [TBL] [Abstract][Full Text] [Related]  

  • 23. 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]  

  • 24. Empirically augmented density functional theory for predicting lattice energies of aspirin, acetaminophen polymorphs, and ibuprofen homochiral and racemic crystals.
    Li T; Feng S
    Pharm Res; 2006 Oct; 23(10):2326-32. PubMed ID: 16927187
    [TBL] [Abstract][Full Text] [Related]  

  • 25. The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).
    Wijzenbroek M; Kroes GJ
    J Chem Phys; 2014 Feb; 140(8):084702. PubMed ID: 24588186
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces.
    Lee K; Berland K; Yoon M; Andersson S; Schröder E; Hyldgaard P; Lundqvist BI
    J Phys Condens Matter; 2012 Oct; 24(42):424213. PubMed ID: 23032859
    [TBL] [Abstract][Full Text] [Related]  

  • 27. GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties.
    Fernández EM; Balbás LC
    Phys Chem Chem Phys; 2011 Dec; 13(46):20863-70. PubMed ID: 22006277
    [TBL] [Abstract][Full Text] [Related]  

  • 28. 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]  

  • 29. 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]  

  • 30. 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]  

  • 31. Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces.
    Carrasco J; Liu W; Michaelides A; Tkatchenko A
    J Chem Phys; 2014 Feb; 140(8):084704. PubMed ID: 24588188
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections.
    Calbo J; Ortí E; Sancho-García JC; Aragó J
    J Chem Theory Comput; 2015 Mar; 11(3):932-9. PubMed ID: 26579747
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
    Jurecka P; Cerný J; Hobza P; Salahub DR
    J Comput Chem; 2007 Jan; 28(2):555-69. PubMed ID: 17186489
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Hydrogen bonds and van der waals forces in ice at ambient and high pressures.
    Santra B; Klimeš J; Alfè D; Tkatchenko A; Slater B; Michaelides A; Car R; Scheffler M
    Phys Rev Lett; 2011 Oct; 107(18):185701. PubMed ID: 22107644
    [TBL] [Abstract][Full Text] [Related]  

  • 35. 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]  

  • 36. 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]  

  • 37. 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]  

  • 38. Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional.
    Arabi AA
    Philos Trans A Math Phys Eng Sci; 2016 Nov; 374(2080):. PubMed ID: 27698041
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions.
    Hermann J; Tkatchenko A
    J Chem Theory Comput; 2018 Mar; 14(3):1361-1369. PubMed ID: 29447445
    [TBL] [Abstract][Full Text] [Related]  

  • 40. 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]  

    [Previous]   [Next]    [New Search]
    of 18.