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 *

114 related articles for article (PubMed ID: 34586809)

  • 1. Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls.
    Efremenko I; Martin JML
    J Phys Chem A; 2021 Oct; 125(40):8987-8999. PubMed ID: 34586809
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4.
    Santra G; Sylvetsky N; Martin JML
    J Phys Chem A; 2019 Jun; 123(24):5129-5143. PubMed ID: 31136709
    [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. S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods.
    Santra G; Semidalas E; Mehta N; Karton A; Martin JML
    Phys Chem Chem Phys; 2022 Oct; 24(41):25555-25570. PubMed ID: 36254677
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO-CCSD(T) Benchmark Calculations.
    Blaško M; Pašteka LF; Urban M
    J Phys Chem A; 2021 Sep; 125(34):7382-7395. PubMed ID: 34428051
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT?
    Semidalas E; Martin JML
    J Chem Theory Comput; 2020 Jul; 16(7):4238-4255. PubMed ID: 32456427
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.
    Kesharwani MK; Karton A; Martin JM
    J Chem Theory Comput; 2016 Jan; 12(1):444-54. PubMed ID: 26653705
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. Accurate Quantum Chemical Prediction of Gas-Phase Anion Binding Affinities and Their Structure-Binding Relationships.
    Sandler I; Sharma S; Chan B; Ho J
    J Phys Chem A; 2021 Nov; 125(45):9838-9851. PubMed ID: 34739245
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Assessment of XC functionals for the study of organic molecules with superhalogen substitution. A systematic comparison between DFT and CCSD(T).
    Li JF; Wang JH; Yin B
    J Chem Phys; 2022 May; 156(18):184303. PubMed ID: 35568538
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. 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]  

  • 14. Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange-Correlation Functionals: The MOBH35 Benchmark Database.
    Iron MA; Janes T
    J Phys Chem A; 2019 May; 123(17):3761-3781. PubMed ID: 30973722
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T
    Guo Y; Riplinger C; Liakos DG; Becker U; Saitow M; Neese F
    J Chem Phys; 2020 Jan; 152(2):024116. PubMed ID: 31941297
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.
    Manna D; Kesharwani MK; Sylvetsky N; Martin JML
    J Chem Theory Comput; 2017 Jul; 13(7):3136-3152. PubMed ID: 28530805
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel-Möbius Interconversions in Expanded Porphyrins.
    Sylvetsky N; Banerjee A; Alonso M; Martin JML
    J Chem Theory Comput; 2020 Jun; 16(6):3641-3653. PubMed ID: 32338891
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?
    Xu X; Zhang W; Tang M; Truhlar DG
    J Chem Theory Comput; 2015 May; 11(5):2036-52. PubMed ID: 26574408
    [TBL] [Abstract][Full Text] [Related]  

  • 20. The MOBH35 Metal-Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes.
    Semidalas E; Martin JML
    J Chem Theory Comput; 2022 Feb; 18(2):883-898. PubMed ID: 35045709
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.