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)

  • 41. 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]  

  • 42. Joint experimental and computational investigation of the structural and spectroscopic properties of poly(vinylidene fluoride) polymorphs.
    Milani A; Castiglioni C; Radice S
    J Phys Chem B; 2015 Apr; 119(14):4888-97. PubMed ID: 25775384
    [TBL] [Abstract][Full Text] [Related]  

  • 43. Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes.
    Tao J; Yang J; Rappe AM
    J Chem Phys; 2015 Apr; 142(16):164302. PubMed ID: 25933759
    [TBL] [Abstract][Full Text] [Related]  

  • 44. Density functional tight binding-based free energy simulations in the DFTB+ program.
    Mitchell I; Aradi B; Page AJ
    J Comput Chem; 2018 Nov; 39(29):2452-2458. PubMed ID: 30238475
    [TBL] [Abstract][Full Text] [Related]  

  • 45. Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals.
    Carter DJ; Rohl AL
    J Chem Theory Comput; 2014 Aug; 10(8):3423-37. PubMed ID: 26588311
    [TBL] [Abstract][Full Text] [Related]  

  • 46. Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.
    de M Seabra G; Walker RC; Elstner M; Case DA; Roitberg AE
    J Phys Chem A; 2007 Jul; 111(26):5655-64. PubMed ID: 17521173
    [TBL] [Abstract][Full Text] [Related]  

  • 47. New candidates for the global minimum of medium-sized silicon clusters: A hybrid DFTB/DFT genetic algorithm applied to Si
    Heydariyan S; Nouri MR; Alaei M; Allahyari Z; Niehaus TA
    J Chem Phys; 2018 Aug; 149(7):074313. PubMed ID: 30134676
    [TBL] [Abstract][Full Text] [Related]  

  • 48. Performance of density-functional tight-binding models in describing hydrogen-bonded anionic-water clusters.
    Jahangiri S; Cai L; Peslherbe GH
    J Comput Chem; 2014 Sep; 35(23):1707-15. PubMed ID: 25043123
    [TBL] [Abstract][Full Text] [Related]  

  • 49. Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach.
    Plötz PA; Megow J; Niehaus T; Kühn O
    J Chem Phys; 2017 Feb; 146(8):084112. PubMed ID: 28249454
    [TBL] [Abstract][Full Text] [Related]  

  • 50. 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]  

  • 51. Cationic Methylene-Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies.
    Rapacioli M; Simon A; Marshall CC; Cuny J; Kokkin D; Spiegelman F; Joblin C
    J Phys Chem A; 2015 Dec; 119(51):12845-54. PubMed ID: 26600076
    [TBL] [Abstract][Full Text] [Related]  

  • 52. Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations.
    Zentel T; Kühn O
    J Chem Phys; 2016 Dec; 145(23):234504. PubMed ID: 27984873
    [TBL] [Abstract][Full Text] [Related]  

  • 53. 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]  

  • 54. 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]  

  • 55. A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions.
    Srinivasan SG; Goldman N; Tamblyn I; Hamel S; Gaus M
    J Phys Chem A; 2014 Jul; 118(29):5520-8. PubMed ID: 24960065
    [TBL] [Abstract][Full Text] [Related]  

  • 56. 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]  

  • 57. Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo.
    Santana JA; Krogel JT; Kim J; Kent PR; Reboredo FA
    J Chem Phys; 2015 Apr; 142(16):164705. PubMed ID: 25933782
    [TBL] [Abstract][Full Text] [Related]  

  • 58. Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations.
    Lgaz H; Lee HS; Kaya S; Salghi R; Ibrahim SM; Chafiq M; Bazzi L; Ko YG
    Molecules; 2023 Apr; 28(8):. PubMed ID: 37110779
    [TBL] [Abstract][Full Text] [Related]  

  • 59. Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.
    Kowalczyk T; Le K; Irle S
    J Chem Theory Comput; 2016 Jan; 12(1):313-23. PubMed ID: 26587877
    [TBL] [Abstract][Full Text] [Related]  

  • 60. Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.
    Brandenburg JG; Grimme S
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2016 Aug; 72(Pt 4):502-13. PubMed ID: 27484372
    [TBL] [Abstract][Full Text] [Related]  

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