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 *

1042 related articles for article (PubMed ID: 28636351)

  • 1. 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]  

  • 2. Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods.
    Minenkov Y; Chermak E; Cavallo L
    J Chem Theory Comput; 2016 Apr; 12(4):1542-60. PubMed ID: 27002380
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
    Liakos DG; Neese F
    J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Accuracy of DLPNO-CCSD(T) method for noncovalent bond dissociation enthalpies from coinage metal cation complexes.
    Minenkov Y; Chermak E; Cavallo L
    J Chem Theory Comput; 2015 Oct; 11(10):4664-76. PubMed ID: 26574257
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.
    Dohm S; Hansen A; Steinmetz M; Grimme S; Checinski MP
    J Chem Theory Comput; 2018 May; 14(5):2596-2608. PubMed ID: 29565586
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.
    Grimme S
    J Phys Chem A; 2005 Apr; 109(13):3067-77. PubMed ID: 16833631
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo.
    Rudshteyn B; Coskun D; Weber JL; Arthur EJ; Zhang S; Reichman DR; Friesner RA; Shee J
    J Chem Theory Comput; 2020 May; 16(5):3041-3054. PubMed ID: 32293882
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T; Grimme S
    Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional.
    Zhang IY; Wu J; Luo Y; Xu X
    J Comput Chem; 2011 Jul; 32(9):1824-38. PubMed ID: 21455960
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations.
    Debnath S; Neufeld VA; Jacobson LD; Rudshteyn B; Weber JL; Berkelbach TC; Friesner RA
    J Phys Chem A; 2023 Nov; 127(44):9178-9184. PubMed ID: 37878768
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Theoretical free energy profile and benchmarking of functionals for amino-thiourea organocatalyzed nitro-Michael addition reaction.
    Pliego JR
    Phys Chem Chem Phys; 2020 May; 22(20):11529-11536. PubMed ID: 32393952
    [TBL] [Abstract][Full Text] [Related]  

  • 13. DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine.
    Chamkin AA; Serkova ES
    J Comput Chem; 2020 Oct; 41(28):2388-2397. PubMed ID: 32812657
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems.
    Woller T; Banerjee A; Sylvetsky N; Santra G; Deraet X; De Proft F; Martin JML; Alonso M
    J Phys Chem A; 2020 Mar; 124(12):2380-2397. PubMed ID: 32093467
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose?
    Kang R; Chen H; Shaik S; Yao J
    J Chem Theory Comput; 2011 Dec; 7(12):4002-11. PubMed ID: 26598346
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods.
    Zhao Y; Truhlar DG
    J Chem Theory Comput; 2009 Feb; 5(2):324-33. PubMed ID: 26610108
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch.
    Koerstz M; Elm J; Mikkelsen KV
    J Phys Chem A; 2017 Apr; 121(16):3148-3154. PubMed ID: 28350172
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.
    Chen JL; Sun T; Wang YB; Wang W
    J Comput Chem; 2020 May; 41(13):1252-1260. PubMed ID: 32045021
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies?
    Karton A
    Phys Chem Chem Phys; 2024 May; 26(20):14594-14606. PubMed ID: 38738470
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Comparative Assessment of DFT Performances in Ru- and Rh-Promoted σ-Bond Activations.
    Sun Y; Hu L; Chen H
    J Chem Theory Comput; 2015 Apr; 11(4):1428-38. PubMed ID: 26574354
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 53.