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 *

184 related articles for article (PubMed ID: 29532492)

  • 1. Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitions.
    Szeleszczuk Ł; Pisklak DM; Zielińska-Pisklak M
    J Comput Chem; 2018 Jul; 39(19):1300-1306. PubMed ID: 29532492
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations.
    Slimani Y; Boukaoud A; Chiba Y; Sebbar D; Ammar MA; Ayad A
    J Mol Model; 2024 Apr; 30(5):121. PubMed ID: 38570393
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations.
    Szeleszczuk Ł; Pisklak DM; Zielińska-Pisklak M
    J Comput Chem; 2018 May; 39(14):853-861. PubMed ID: 29315751
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Comparative first-principles structural and vibrational properties of rutile and anatase TiO
    Ghose KK; Liu Y; Frankcombe TJ
    J Phys Condens Matter; 2023 Sep; 35(50):. PubMed ID: 37659395
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Application of combined solid-state NMR and DFT calculations for the study of piracetam polymorphism.
    Szeleszczuk Ł; Pisklak DM; Gubica T; Matjakowska K; Kaźmierski S; Zielińska-Pisklak M
    Solid State Nucl Magn Reson; 2019 Feb; 97():17-24. PubMed ID: 30508738
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.
    Tunega D; Bučko T; Zaoui A
    J Chem Phys; 2012 Sep; 137(11):114105. PubMed ID: 22998247
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals.
    Janthon P; Kozlov SM; Viñes F; Limtrakul J; Illas F
    J Chem Theory Comput; 2013 Mar; 9(3):1631-40. PubMed ID: 26587624
    [TBL] [Abstract][Full Text] [Related]  

  • 10. DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs.
    Arroyo-de Dompablo ME; Morales-García A; Taravillo M
    J Chem Phys; 2011 Aug; 135(5):054503. PubMed ID: 21823708
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Assessment of density functional theory to calculate the phase transition pressure of ice.
    Kambara O; Takahashi K; Hayashi M; Kuo JL
    Phys Chem Chem Phys; 2012 Aug; 14(32):11484-90. PubMed ID: 22801771
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
    Göltl F; Grüneis A; Bučko T; Hafner J
    J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO
    Weck PF; Kim E
    Phys Chem Chem Phys; 2016 Sep; 18(38):26816-26826. PubMed ID: 27711607
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Density functional theory calculations of pressure effects on the structure and vibrations of 1,1-diamino-2,2-dinitroethene (FOX-7).
    Averkiev BB; Dreger ZA; Chaudhuri S
    J Phys Chem A; 2014 Oct; 118(43):10002-10. PubMed ID: 25289985
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.
    Fischer M; Angel RJ
    J Chem Phys; 2017 May; 146(17):174111. PubMed ID: 28477591
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Calculations of solid-state
    Holmes ST; Bai S; Iuliucci RJ; Mueller KT; Dybowski C
    J Comput Chem; 2017 May; 38(13):949-956. PubMed ID: 28233952
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs α-, β-, and γ-(BOH)
    da Silva MB; Santos RCR; Rodríguez Hernández JS; Caetano EWS; Freire VN
    J Phys Chem A; 2018 Sep; 122(38):7628-7645. PubMed ID: 30226385
    [TBL] [Abstract][Full Text] [Related]  

  • 19. First-principles study of electronic structure and magnetic properties of L1
    Aledealat K; Aladerah B; Obeidat A; Gharaibeh M
    Heliyon; 2021 Dec; 7(12):e08639. PubMed ID: 35024483
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Pressure induced structural phase transition in solid oxidizer KClO3: a first-principles study.
    Yedukondalu N; Ghule VD; Vaitheeswaran G
    J Chem Phys; 2013 May; 138(17):174701. PubMed ID: 23656146
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.