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 *

131 related articles for article (PubMed ID: 34958138)

  • 1. 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]  

  • 2. 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]  

  • 3. Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.
    Červinka C; Beran GJO
    Phys Chem Chem Phys; 2017 Nov; 19(44):29940-29953. PubMed ID: 29090305
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case.
    Tosoni S; Tuma C; Sauer J; Civalleri B; Ugliengo P
    J Chem Phys; 2007 Oct; 127(15):154102. PubMed ID: 17949127
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study.
    Zapata Trujillo JC; McKemmish LK
    J Phys Chem A; 2023 Feb; 127(7):1715-1735. PubMed ID: 36753303
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography.
    Beran GJ; Hartman JD; Heit YN
    Acc Chem Res; 2016 Nov; 49(11):2501-2508. PubMed ID: 27754668
    [TBL] [Abstract][Full Text] [Related]  

  • 7. The Elephant in the Room of Density Functional Theory Calculations.
    Jensen SR; Saha S; Flores-Livas JA; Huhn W; Blum V; Goedecker S; Frediani L
    J Phys Chem Lett; 2017 Apr; 8(7):1449-1457. PubMed ID: 28291362
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Cohesive Properties of Ionic Liquids Calculated from First Principles.
    Červinka C; Klajmon M; Štejfa V
    J Chem Theory Comput; 2019 Oct; 15(10):5563-5578. PubMed ID: 31436986
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids.
    Kim M; Gould T; Izgorodina EI; Rocca D; Lebègue S
    Phys Chem Chem Phys; 2021 Nov; 23(45):25558-25564. PubMed ID: 34782901
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors.
    Skelton JM; Tiana D; Parker SC; Togo A; Tanaka I; Walsh A
    J Chem Phys; 2015 Aug; 143(6):064710. PubMed ID: 26277159
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.
    Grimme S; Brandenburg JG; Bannwarth C; Hansen A
    J Chem Phys; 2015 Aug; 143(5):054107. PubMed ID: 26254642
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Towards the high-throughput prediction of finite-temperature properties using the quasi-harmonic approximation.
    Pallikara I; Skelton JM
    J Phys Condens Matter; 2024 Feb; 36(20):. PubMed ID: 38157557
    [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. 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]  

  • 16. Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation.
    Červinka C; Fulem M; Stoffel RP; Dronskowski R
    J Phys Chem A; 2016 Mar; 120(12):2022-34. PubMed ID: 26959684
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.
    Brandenburg JG; Alessio M; Civalleri B; Peintinger MF; Bredow T; Grimme S
    J Phys Chem A; 2013 Sep; 117(38):9282-92. PubMed ID: 23947824
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
    Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
    J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.
    Lee J; Feng X; Cunha LA; Gonthier JF; Epifanovsky E; Head-Gordon M
    J Chem Phys; 2021 Oct; 155(16):164102. PubMed ID: 34717349
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
    Kruse H; Grimme S
    J Chem Phys; 2012 Apr; 136(15):154101. PubMed ID: 22519309
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.