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 *

159 related articles for article (PubMed ID: 26584373)

  • 1. Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.
    Hartman JD; Beran GJ
    J Chem Theory Comput; 2014 Nov; 10(11):4862-72. PubMed ID: 26584373
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.
    Hartman JD; Monaco S; Schatschneider B; Beran GJ
    J Chem Phys; 2015 Sep; 143(10):102809. PubMed ID: 26374002
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.
    Hartman JD; Balaji A; Beran GJO
    J Chem Theory Comput; 2017 Dec; 13(12):6043-6051. PubMed ID: 29139294
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory.
    Hartman JD; Beran GJO
    Solid State Nucl Magn Reson; 2018 Dec; 96():10-18. PubMed ID: 30273904
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Solid-state NMR spectra and long intradimer bonds in the pi-[TCNE]22- dianion.
    Strohmeier M; Barich DH; Grant DM; Miller JS; Pugmire RJ; Simons J
    J Phys Chem A; 2006 Jun; 110(25):7962-9. PubMed ID: 16789786
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions.
    Hartman JD; Day GM; Beran GJ
    Cryst Growth Des; 2016 Nov; 16(11):6479-6493. PubMed ID: 27829821
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections.
    Hartman JD; Harper JK
    Solid State Nucl Magn Reson; 2022 Dec; 122():101832. PubMed ID: 36198253
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Time averaging of NMR chemical shifts in the MLF peptide in the solid state.
    De Gortari I; Portella G; Salvatella X; Bajaj VS; van der Wel PC; Yates JR; Segall MD; Pickard CJ; Payne MC; Vendruscolo M
    J Am Chem Soc; 2010 May; 132(17):5993-6000. PubMed ID: 20387894
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Complete 13C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces.
    Küçükbenli E; Sonkar K; Sinha N; de Gironcoli S
    J Phys Chem A; 2012 Apr; 116(14):3765-9. PubMed ID: 22424177
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.
    Arcisauskaite V; Melo JI; Hemmingsen L; Sauer SP
    J Chem Phys; 2011 Jul; 135(4):044306. PubMed ID: 21806118
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Application of multinuclear magnetic resonance and gauge-including projector-augmented-wave calculations to the study of solid group 13 chlorides.
    Chapman RP; Bryce DL
    Phys Chem Chem Phys; 2009 Aug; 11(32):6987-98. PubMed ID: 19652833
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Calcium-43 chemical shift tensors as probes of calcium binding environments. Insight into the structure of the vaterite CaCO3 polymorph by 43Ca solid-state NMR spectroscopy.
    Bryce DL; Bultz EB; Aebi D
    J Am Chem Soc; 2008 Jul; 130(29):9282-92. PubMed ID: 18576634
    [TBL] [Abstract][Full Text] [Related]  

  • 14. (13)C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models.
    Zheng A; Liu SB; Deng F
    J Comput Chem; 2009 Jan; 30(2):222-35. PubMed ID: 18785238
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Conformations in Solution and in Solid-State Polymorphs: Correlating Experimental and Calculated Nuclear Magnetic Resonance Chemical Shifts for Tolfenamic Acid.
    Blade H; Blundell CD; Brown SP; Carson J; Dannatt HRW; Hughes LP; Menakath AK
    J Phys Chem A; 2020 Oct; 124(43):8959-8977. PubMed ID: 32946236
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves.
    Johnston JC; Iuliucci RJ; Facelli JC; Fitzgerald G; Mueller KT
    J Chem Phys; 2009 Oct; 131(14):144503. PubMed ID: 19831448
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Nuclear magnetic resonance predictions for graphenes: concentric finite models and extrapolation to large systems.
    Vähäkangas J; Ikäläinen S; Lantto P; Vaara J
    Phys Chem Chem Phys; 2013 Apr; 15(13):4634-41. PubMed ID: 23422931
    [TBL] [Abstract][Full Text] [Related]  

  • 18. The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.
    Skachkov D; Krykunov M; Kadantsev E; Ziegler T
    J Chem Theory Comput; 2010 May; 6(5):1650-9. PubMed ID: 26615697
    [TBL] [Abstract][Full Text] [Related]  

  • 19. First-principles calculations of 17O nuclear magnetic resonance chemical shielding in Pb(Zr(1/2)Ti(1/2))O3 and Pb(Mg(1/3)Nb(2/3))O3: linear dependence on transition-metal/oxygen bond lengths.
    Pechkis DL; Walter EJ; Krakauer H
    J Chem Phys; 2011 Sep; 135(11):114507. PubMed ID: 21950871
    [TBL] [Abstract][Full Text] [Related]  

  • 20. GIAO versus GIPAW: Comparison of Methods To Calculate
    Ludwig M; Himmel D; Hillebrecht H
    J Phys Chem A; 2020 Mar; 124(11):2173-2185. PubMed ID: 31999459
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.