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 *

141 related articles for article (PubMed ID: 26606495)

  • 1. Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd-X (X = S, Se, Te) Compounds and Their Interaction with H, O, C, and N.
    Sarkar S; Pal S; Sarkar P; Rosa AL; Frauenheim T
    J Chem Theory Comput; 2011 Jul; 7(7):2262-76. PubMed ID: 26606495
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te).
    Saha S; Pal S; Sarkar P; Rosa AL; Frauenheim T
    J Comput Chem; 2012 May; 33(12):1165-78. PubMed ID: 22392924
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. 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]  

  • 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. 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]  

  • 7. Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds.
    Moreira NH; Dolgonos G; Aradi B; da Rosa AL; Frauenheim T
    J Chem Theory Comput; 2009 Mar; 5(3):605-14. PubMed ID: 26610226
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis.
    Elstner M; Cui Q; Munih P; Kaxiras E; Frauenheim T; Karplus M
    J Comput Chem; 2003 Apr; 24(5):565-81. PubMed ID: 12632471
    [TBL] [Abstract][Full Text] [Related]  

  • 9. SCC-DFTB calculation of the static first hyperpolarizability: from gas phase molecules to functionalized surfaces.
    Nénon S; Champagne B
    J Chem Phys; 2013 May; 138(20):204107. PubMed ID: 23742454
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. 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]  

  • 12. Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method:  Sc, Ti, Fe, Co, and Ni.
    Zheng G; Witek HA; Bobadova-Parvanova P; Irle S; Musaev DG; Prabhakar R; Morokuma K; Lundberg M; Elstner M; Köhler C; Frauenheim T
    J Chem Theory Comput; 2007 Jul; 3(4):1349-67. PubMed ID: 26633208
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. 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]  

  • 15. 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]  

  • 16. Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra.
    Witek HA; Morokuma K; Stradomska A
    J Chem Phys; 2004 Sep; 121(11):5171-8. PubMed ID: 15352809
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules.
    Cai ZL; Lopez P; Reimers JR; Cui Q; Elstner M
    J Phys Chem A; 2007 Jul; 111(26):5743-50. PubMed ID: 17555305
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method.
    Witek HA; Morokuma K
    J Comput Chem; 2004 Nov; 25(15):1858-64. PubMed ID: 15376252
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.
    Witek HA; Irle S; Morokuma K
    J Chem Phys; 2004 Sep; 121(11):5163-70. PubMed ID: 15352808
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.