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 *

390 related articles for article (PubMed ID: 25536412)

  • 1. Subsystem-DFT potential-energy curves for weakly interacting systems.
    Schlüns D; Klahr K; Mück-Lichtenfeld C; Visscher L; Neugebauer J
    Phys Chem Chem Phys; 2015 Jun; 17(22):14323-41. PubMed ID: 25536412
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.
    Śmiga S; Fabiano E; Laricchia S; Constantin LA; Della Sala F
    J Chem Phys; 2015 Apr; 142(15):154121. PubMed ID: 25903880
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study.
    Klahr K; Schlüns D; Neugebauer J
    J Chem Theory Comput; 2018 Nov; 14(11):5631-5644. PubMed ID: 30272968
    [TBL] [Abstract][Full Text] [Related]  

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

  • 5. Density differences in embedding theory with external orbital orthogonality.
    Tamukong PK; Khait YG; Hoffmann MR
    J Phys Chem A; 2014 Oct; 118(39):9182-200. PubMed ID: 25084344
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory.
    Laricchia S; Constantin LA; Fabiano E; Della Sala F
    J Chem Theory Comput; 2014 Jan; 10(1):164-79. PubMed ID: 26579900
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals.
    Śmiga S; Fabiano E; Constantin LA; Della Sala F
    J Chem Phys; 2017 Feb; 146(6):064105. PubMed ID: 28201888
    [TBL] [Abstract][Full Text] [Related]  

  • 8. FDE-vdW: A van der Waals inclusive subsystem density-functional theory.
    Kevorkyants R; Eshuis H; Pavanello M
    J Chem Phys; 2014 Jul; 141(4):044127. PubMed ID: 25084901
    [TBL] [Abstract][Full Text] [Related]  

  • 9. GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals.
    Shao X; Mi W; Pavanello M
    J Chem Theory Comput; 2021 Jun; 17(6):3455-3461. PubMed ID: 33983729
    [TBL] [Abstract][Full Text] [Related]  

  • 10. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes.
    Gerber IC; Angyán JG
    J Chem Phys; 2007 Jan; 126(4):044103. PubMed ID: 17286458
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Periodic subsystem density-functional theory.
    Genova A; Ceresoli D; Pavanello M
    J Chem Phys; 2014 Nov; 141(17):174101. PubMed ID: 25381496
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory.
    Götz AW; Beyhan SM; Visscher L
    J Chem Theory Comput; 2009 Dec; 5(12):3161-74. PubMed ID: 26602501
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Nonlocal Subsystem Density Functional Theory.
    Mi W; Pavanello M
    J Phys Chem Lett; 2020 Jan; 11(1):272-279. PubMed ID: 31820994
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Semiempirical double-hybrid density functional with improved description of long-range correlation.
    Benighaus T; DiStasio RA; Lochan RC; Chai JD; Head-Gordon M
    J Phys Chem A; 2008 Mar; 112(12):2702-12. PubMed ID: 18318517
    [TBL] [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; 117(32):7356-66. PubMed ID: 23557541
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G; Musgrave CB
    J Phys Chem A; 2007 Mar; 111(8):1554-61. PubMed ID: 17279730
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method.
    Krishtal A; Van Alsenoy C; Geerlings P
    J Chem Phys; 2014 May; 140(18):184105. PubMed ID: 24832251
    [TBL] [Abstract][Full Text] [Related]  

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

  • 19. Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.
    Grimme S; Hujo W; Kirchner B
    Phys Chem Chem Phys; 2012 Apr; 14(14):4875-83. PubMed ID: 22378355
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory.
    Dułak M; Wesołowski TA
    J Mol Model; 2007 Jul; 13(6-7):631-42. PubMed ID: 17354013
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 20.