BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

507 related articles for article (PubMed ID: 32865998)

  • 1. 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]  

  • 2. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.
    Hickey AL; Rowley CN
    J Phys Chem A; 2014 May; 118(20):3678-87. PubMed ID: 24796376
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Assessment of DFT methods for studying acid gas capture by ionic liquids.
    García G; Atilhan M; Aparicio S
    Phys Chem Chem Phys; 2015 Oct; 17(40):26875-91. PubMed ID: 26399898
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Comparison of the Effective Fragment Potential Method with Symmetry-Adapted Perturbation Theory in the Calculation of Intermolecular Energies for Ionic Liquids.
    Tan SY; Izgorodina EI
    J Chem Theory Comput; 2016 Jun; 12(6):2553-68. PubMed ID: 27116302
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.
    Mahmood A; Longo RL
    Phys Chem Chem Phys; 2016 Jun; 18(25):17062-70. PubMed ID: 27299164
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes.
    Sirianni DA; Alenaizan A; Cheney DL; Sherrill CD
    J Chem Theory Comput; 2018 Jun; 14(6):3004-3013. PubMed ID: 29763302
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.
    Zahn S; MacFarlane DR; Izgorodina EI
    Phys Chem Chem Phys; 2013 Aug; 15(32):13664-75. PubMed ID: 23838824
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.
    Bryantsev VS; Diallo MS; van Duin AC; Goddard WA
    J Chem Theory Comput; 2009 Apr; 5(4):1016-26. PubMed ID: 26609610
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Assessment of the Accuracy of DFT-Predicted Li
    Boychuk BTA; Rebecca Jeong YE; Wetmore SD
    J Chem Theory Comput; 2021 Aug; 17(8):5392-5408. PubMed ID: 34339194
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory.
    Lao KU; Schäffer R; Jansen G; Herbert JM
    J Chem Theory Comput; 2015 Jun; 11(6):2473-86. PubMed ID: 26575547
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Ion-pair binding energies of ionic liquids: can DFT compete with ab initio-based methods?
    Izgorodina EI; Bernard UL; MacFarlane DR
    J Phys Chem A; 2009 Jun; 113(25):7064-72. PubMed ID: 19462960
    [TBL] [Abstract][Full Text] [Related]  

  • 15. The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.
    Zheng J; Zhao Y; Truhlar DG
    J Chem Theory Comput; 2009 Apr; 5(4):808-21. PubMed ID: 26609587
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method.
    Yuan D; Li Y; Ni Z; Pulay P; Li W; Li S
    J Chem Theory Comput; 2017 Jun; 13(6):2696-2704. PubMed ID: 28478670
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Evaluation of Density Functionals and Basis Sets for Carbohydrates.
    Csonka GI; French AD; Johnson GP; Stortz CA
    J Chem Theory Comput; 2009 Apr; 5(4):679-92. PubMed ID: 26609572
    [TBL] [Abstract][Full Text] [Related]  

  • 18. New SCS- and SOS-MP2 Coefficients Fitted to Semi-Coulombic Systems.
    Rigby J; Izgorodina EI
    J Chem Theory Comput; 2014 Aug; 10(8):3111-22. PubMed ID: 26588282
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions.
    Thanthiriwatte KS; Hohenstein EG; Burns LA; Sherrill CD
    J Chem Theory Comput; 2011 Jan; 7(1):88-96. PubMed ID: 26606221
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI; Erhardt PW
    J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 26.