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 *

296 related articles for article (PubMed ID: 28679048)

  • 1. Water Multilayers on TiO
    Selli D; Fazio G; Seifert G; Di Valentin C
    J Chem Theory Comput; 2017 Aug; 13(8):3862-3873. PubMed ID: 28679048
    [TBL] [Abstract][Full Text] [Related]  

  • 2. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
    Maupin CM; Aradi B; Voth GA
    J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding.
    Fox H; Newman KE; Schneider WF; Corcelli SA
    J Chem Theory Comput; 2010 Feb; 6(2):499-507. PubMed ID: 26617305
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Modelling realistic TiO
    Selli D; Fazio G; Di Valentin C
    J Chem Phys; 2017 Oct; 147(16):164701. PubMed ID: 29096504
    [TBL] [Abstract][Full Text] [Related]  

  • 5. An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium.
    Dolgonos G; Aradi B; Moreira NH; Frauenheim T
    J Chem Theory Comput; 2010 Jan; 6(1):266-78. PubMed ID: 26614337
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2.
    Li W; Kotsis K; Manzhos S
    Phys Chem Chem Phys; 2016 Jul; 18(29):19902-17. PubMed ID: 27400036
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding results.
    grosse Holthaus S; Köppen S; Frauenheim T; Ciacchi LC
    J Chem Phys; 2014 Jun; 140(23):234707. PubMed ID: 24952560
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions.
    Choi TH; Liang R; Maupin CM; Voth GA
    J Phys Chem B; 2013 May; 117(17):5165-79. PubMed ID: 23566052
    [TBL] [Abstract][Full Text] [Related]  

  • 9. SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.
    Fihey A; Hettich C; Touzeau J; Maurel F; Perrier A; Köhler C; Aradi B; Frauenheim T
    J Comput Chem; 2015 Oct; 36(27):2075-87. PubMed ID: 26280464
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Water clusters in an argon matrix: infrared spectra from molecular dynamics simulations with a self-consistent charge density functional-based tight binding/force-field potential.
    Simon A; Iftner C; Mascetti J; Spiegelman F
    J Phys Chem A; 2015 Mar; 119(11):2449-67. PubMed ID: 25650885
    [TBL] [Abstract][Full Text] [Related]  

  • 11. An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT.
    Liu H; Seifert G; Di Valentin C
    J Chem Phys; 2019 Mar; 150(9):094703. PubMed ID: 30849917
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. 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]  

  • 14. Application of the SCC-DFTB method to H+(H2O)6, H+(H2O)21, and H+(H2O)22.
    Choi TH; Jordan KD
    J Phys Chem B; 2010 May; 114(20):6932-6. PubMed ID: 20433189
    [TBL] [Abstract][Full Text] [Related]  

  • 15. SCC-DFTB Parametrization for Boron and Boranes.
    Grundkötter-Stock B; Bezugly V; Kunstmann J; Cuniberti G; Frauenheim T; Niehaus TA
    J Chem Theory Comput; 2012 Mar; 8(3):1153-63. PubMed ID: 26593373
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization.
    Yang Y; Yu H; York D; Elstner M; Cui Q
    J Chem Theory Comput; 2008; 4(12):2067-2084. PubMed ID: 19352441
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach.
    Korchagina KA; Simon A; Rapacioli M; Spiegelman F; Cuny J
    J Phys Chem A; 2016 Nov; 120(45):9089-9100. PubMed ID: 27809528
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Self-interaction and strong correlation in DFTB.
    Hourahine B; Sanna S; Aradi B; Köhler C; Niehaus T; Frauenheim T
    J Phys Chem A; 2007 Jul; 111(26):5671-7. PubMed ID: 17552499
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and Experiment.
    Islam SM; Roy PN
    J Chem Theory Comput; 2012 Jul; 8(7):2412-23. PubMed ID: 26588973
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 15.