BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

271 related articles for article (PubMed ID: 21386539)

  • 1. Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics.
    Hafner J
    J Phys Condens Matter; 2010 Sep; 22(38):384205. PubMed ID: 21386539
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
    Hafner J
    J Comput Chem; 2008 Oct; 29(13):2044-78. PubMed ID: 18623101
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals.
    Nandi PK; Valsakumar MC; Chandra S; Sahu HK; Sundar CS
    J Phys Condens Matter; 2010 Sep; 22(34):345501. PubMed ID: 21403254
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Computational materials science aided design of glass ceramics and crystal properties (abstract only).
    Mannstadt W
    J Phys Condens Matter; 2008 Feb; 20(6):064233. PubMed ID: 21693894
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Electronically excited states of vitamin B12: benchmark calculations including time-dependent density functional theory and correlated ab initio methods.
    Kornobis K; Kumar N; Wong BM; Lodowski P; Jaworska M; Andruniów T; Ruud K; Kozlowski PM
    J Phys Chem A; 2011 Feb; 115(7):1280-92. PubMed ID: 21280654
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Accurate theoretical chemistry with coupled pair models.
    Neese F; Hansen A; Wennmohs F; Grimme S
    Acc Chem Res; 2009 May; 42(5):641-8. PubMed ID: 19296607
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Dominance of broken bonds and nonbonding electrons at the nanoscale.
    Sun CQ
    Nanoscale; 2010 Oct; 2(10):1930-61. PubMed ID: 20820643
    [TBL] [Abstract][Full Text] [Related]  

  • 10. First-principles studies on oxygen-induced faceting of Ir(210).
    Kaghazchi P; Jacob T; Ermanoski I; Chen W; Madey TE
    ACS Nano; 2008 Jun; 2(6):1280-8. PubMed ID: 19206346
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Real-world predictions from ab initio molecular dynamics simulations.
    Kirchner B; di Dio PJ; Hutter J
    Top Curr Chem; 2012; 307():109-53. PubMed ID: 21842358
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Advancing density functional theory to finite temperatures: methods and applications in steel design.
    Hickel T; Grabowski B; Körmann F; Neugebauer J
    J Phys Condens Matter; 2012 Feb; 24(5):053202. PubMed ID: 22156143
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Computational studies of semiconductor quantum dots.
    Lehtonen O; Sundholm D; Vänskä T
    Phys Chem Chem Phys; 2008 Aug; 10(31):4535-50. PubMed ID: 18665302
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Photoinduced dynamics in semiconductor quantum dots: insights from time-domain ab initio studies.
    Prezhdo OV
    Acc Chem Res; 2009 Dec; 42(12):2005-16. PubMed ID: 19888715
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Computational methods in coupled electron-ion Monte Carlo simulations.
    Pierleoni C; Ceperley DM
    Chemphyschem; 2005 Sep; 6(9):1872-8. PubMed ID: 16088971
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Design of Janus nanoparticles with atomic precision: tungsten-doped gold nanostructures.
    Sun Q; Wang Q; Jena P; Kawazoe Y
    ACS Nano; 2008 Feb; 2(2):341-7. PubMed ID: 19206636
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Assessing nanoparticle size effects on metal hydride thermodynamics using the Wulff construction.
    Kim KC; Dai B; Karl Johnson J; Sholl DS
    Nanotechnology; 2009 May; 20(20):204001. PubMed ID: 19420649
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Surfaces of complex intermetallic compounds: insights from density functional calculations.
    Hafner J; Krajčí M
    Acc Chem Res; 2014 Nov; 47(11):3378-84. PubMed ID: 24741993
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Quasicontinuum-like reduction of density functional theory calculations of nanostructures.
    Negrut D; Anitescu M; El-Azab A; Zapol P
    J Nanosci Nanotechnol; 2008 Jul; 8(7):3729-40. PubMed ID: 19051930
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Ab initio calculations for industrial materials engineering: successes and challenges.
    Wimmer E; Najafabadi R; Young GA; Ballard JD; Angeliu TM; Vollmer J; Chambers JJ; Niimi H; Shaw JB; Freeman C; Christensen M; Wolf W; Saxe P
    J Phys Condens Matter; 2010 Sep; 22(38):384215. PubMed ID: 21386549
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.