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 *

137 related articles for article (PubMed ID: 28252153)

  • 21. Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding.
    Goldman N; Aradi B; Lindsey RK; Fried LE
    J Chem Theory Comput; 2018 May; 14(5):2652-2660. PubMed ID: 29614217
    [TBL] [Abstract][Full Text] [Related]  

  • 22. An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding.
    Zhechkov L; Heine T; Patchkovskii S; Seifert G; Duarte HA
    J Chem Theory Comput; 2005 Sep; 1(5):841-7. PubMed ID: 26641900
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons.
    Simon A; Rapacioli M; Mascetti J; Spiegelman F
    Phys Chem Chem Phys; 2012 May; 14(19):6771-86. PubMed ID: 22495405
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations.
    Yedukondalu N; Vaitheeswaran G
    J Chem Phys; 2014 Jun; 140(22):224705. PubMed ID: 24929412
    [TBL] [Abstract][Full Text] [Related]  

  • 25. 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]  

  • 26. Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB).
    Brandenburg JG; Grimme S
    J Phys Chem Lett; 2014 Jun; 5(11):1785-9. PubMed ID: 26273854
    [TBL] [Abstract][Full Text] [Related]  

  • 27. First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime.
    Sun H; Kang D; Dai J; Ma W; Zhou L; Zeng J
    J Chem Phys; 2016 Mar; 144(12):124503. PubMed ID: 27036457
    [TBL] [Abstract][Full Text] [Related]  

  • 28. The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model.
    Nishimoto Y; Fedorov DG
    Phys Chem Chem Phys; 2016 Aug; 18(32):22047-61. PubMed ID: 27215663
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials.
    Hutama AS; Chou CP; Nishimura Y; Witek HA; Irle S
    J Phys Chem A; 2021 Mar; 125(10):2184-2196. PubMed ID: 33645988
    [TBL] [Abstract][Full Text] [Related]  

  • 30. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
    Xie L; Liu H
    J Comput Chem; 2002 Nov; 23(15):1404-15. PubMed ID: 12370943
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Electronic states of intrinsic surface and bulk vacancies in FeS2.
    Krishnamoorthy A; Herbert FW; Yip S; Van Vliet KJ; Yildiz B
    J Phys Condens Matter; 2013 Jan; 25(4):045004. PubMed ID: 23220862
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70).
    Witek HA; Irle S; Zheng G; de Jong WA; Morokuma K
    J Chem Phys; 2006 Dec; 125(21):214706. PubMed ID: 17166039
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Quantifying charge transfer energies at donor-acceptor interfaces in small-molecule solar cells with constrained DFTB and spectroscopic methods.
    Scholz R; Luschtinetz R; Seifert G; Jägeler-Hoheisel T; Körner C; Leo K; Rapacioli M
    J Phys Condens Matter; 2013 Nov; 25(47):473201. PubMed ID: 24135026
    [TBL] [Abstract][Full Text] [Related]  

  • 34. 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]  

  • 35. Theoretical Investigation of Molecular and Electronic Structures of Buckminsterfullerene-Silicon Quantum Dot Systems.
    Fedorov AS; Kuzubov AA; Kholtobina AS; Kovaleva EA; Knaup J; Irle S
    J Phys Chem A; 2016 Dec; 120(49):9767-9775. PubMed ID: 27973813
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Electronic structure and van der Waals interactions in the stability and mobility of point defects in semiconductors.
    Gao W; Tkatchenko A
    Phys Rev Lett; 2013 Jul; 111(4):045501. PubMed ID: 23931381
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Comparison of ReaxFF, DFTB, and DFT for phenolic pyrolysis. 2. Elementary reaction paths.
    Bauschlicher CW; Qi T; Reed EJ; Lenfant A; Lawson JW; Desai TG
    J Phys Chem A; 2013 Nov; 117(44):11126-35. PubMed ID: 24093151
    [TBL] [Abstract][Full Text] [Related]  

  • 38. The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: an ab initio molecular dynamics study based on van der Waals density functional (vdW-DF)+U.
    Sun B; Liu H; Song H; Zhang G; Zheng H; Zhao XG; Zhang P
    J Chem Phys; 2014 Apr; 140(16):164709. PubMed ID: 24784301
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks.
    Stöhr M; Medrano Sandonas L; Tkatchenko A
    J Phys Chem Lett; 2020 Aug; 11(16):6835-6843. PubMed ID: 32787209
    [TBL] [Abstract][Full Text] [Related]  

  • 40. 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]  

    [Previous]   [Next]    [New Search]
    of 7.