BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

156 related articles for article (PubMed ID: 37969072)

  • 1. Benchmark Data Set of Crystalline Organic Semiconductors.
    Zhugayevych A; Sun W; van der Heide T; Lien-Medrano CR; Frauenheim T; Tretiak S
    J Chem Theory Comput; 2023 Nov; 19(22):8481-8490. PubMed ID: 37969072
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Assessing cathode property prediction
    Long OY; Sai Gautam G; Carter EA
    Phys Chem Chem Phys; 2021 Nov; 23(43):24726-24737. PubMed ID: 34709240
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Benchmarking Density Functionals for Chemical Bonds of Gold.
    Kepp KP
    J Phys Chem A; 2017 Mar; 121(9):2022-2034. PubMed ID: 28211697
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.
    Gaus M; Lu X; Elstner M; Cui Q
    J Chem Theory Comput; 2014 Apr; 10(4):1518-1537. PubMed ID: 24803865
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.
    Brandenburg JG; Grimme S
    Top Curr Chem; 2014; 345():1-23. PubMed ID: 24220994
    [TBL] [Abstract][Full Text] [Related]  

  • 6. How critical are the van der Waals interactions in polymer crystals?
    Liu CS; Pilania G; Wang C; Ramprasad R
    J Phys Chem A; 2012 Sep; 116(37):9347-52. PubMed ID: 22937808
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters.
    Seeger ZL; Izgorodina EI
    J Chem Theory Comput; 2020 Oct; 16(10):6735-6753. PubMed ID: 32865998
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar-phosphate backbone and their comparison with modern density functional theory.
    Mládek A; Krepl M; Svozil D; Cech P; Otyepka M; Banáš P; Zgarbová M; Jurečka P; Sponer J
    Phys Chem Chem Phys; 2013 May; 15(19):7295-310. PubMed ID: 23575975
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Improved Predictive Tools for Structural Properties of Metal-Organic Frameworks.
    Choudhuri I; Truhlar DG
    Molecules; 2020 Mar; 25(7):. PubMed ID: 32231071
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Atomic structures and orbital energies of 61,489 crystal-forming organic molecules.
    Stuke A; Kunkel C; Golze D; Todorović M; Margraf JT; Reuter K; Rinke P; Oberhofer H
    Sci Data; 2020 Feb; 7(1):58. PubMed ID: 32071311
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Assessment of density functionals and paucity of non-covalent interactions in aminoylyne complexes of molybdenum and tungsten [(η(5)-C5H5)(CO)2M≡EN(SiMe3)(R)] (E = Si, Ge, Sn, Pb): a dispersion-corrected DFT study.
    Pandey KK; Patidar P; Bariya PK; Patidar SK; Vishwakarma R
    Dalton Trans; 2014 Jul; 43(26):9955-67. PubMed ID: 24850167
    [TBL] [Abstract][Full Text] [Related]  

  • 13. New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals.
    Weymuth T; Couzijn EP; Chen P; Reiher M
    J Chem Theory Comput; 2014 Aug; 10(8):3092-103. PubMed ID: 26588280
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Tuning the quasi-harmonic treatment of crystalline ionic liquids within the density functional theory.
    Červinka C
    J Comput Chem; 2022 Mar; 43(7):448-456. PubMed ID: 34958138
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs.
    Brandenburg JG; Maas T; Grimme S
    J Chem Phys; 2015 Mar; 142(12):124104. PubMed ID: 25833562
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase.
    Grimme S; Steinmetz M
    Phys Chem Chem Phys; 2013 Oct; 15(38):16031-42. PubMed ID: 23963317
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions.
    Goerigk L; Kruse H; Grimme S
    Chemphyschem; 2011 Dec; 12(17):3421-33. PubMed ID: 22113958
    [TBL] [Abstract][Full Text] [Related]  

  • 18. An assessment of density functionals for predicting CO
    Lee JH; Hyldgaard P; Neaton JB
    J Chem Phys; 2022 Apr; 156(15):154113. PubMed ID: 35459296
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium.
    Han JH; Oda T
    J Chem Phys; 2018 Apr; 148(14):144501. PubMed ID: 29655361
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco.
    Benediktsson B; Bjornsson R
    J Chem Theory Comput; 2022 Mar; 18(3):1437-1457. PubMed ID: 35167749
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.