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 *

145 related articles for article (PubMed ID: 38661329)

  • 1. The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations.
    Gasevic T; Bursch M; Ma Q; Grimme S; Werner HJ; Hansen A
    Phys Chem Chem Phys; 2024 May; 26(18):13884-13908. PubMed ID: 38661329
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database.
    Mehta N; Martin JML
    J Chem Theory Comput; 2022 Oct; 18(10):5978-5991. PubMed ID: 36099641
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
    Sylvetsky N; Peterson KA; Karton A; Martin JM
    J Chem Phys; 2016 Jun; 144(21):214101. PubMed ID: 27276939
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12].
    Ma Q; Werner HJ
    J Chem Theory Comput; 2019 Feb; 15(2):1044-1052. PubMed ID: 30624917
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study.
    de Azevedo Santos L; Ramalho TC; Hamlin TA; Bickelhaupt FM
    J Comput Chem; 2021 Apr; 42(10):688-698. PubMed ID: 33543482
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions.
    Maurer LR; Bursch M; Grimme S; Hansen A
    J Chem Theory Comput; 2021 Oct; 17(10):6134-6151. PubMed ID: 34546754
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD).
    Schwilk M; Ma Q; Köppl C; Werner HJ
    J Chem Theory Comput; 2017 Aug; 13(8):3650-3675. PubMed ID: 28661673
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12.
    Ma Q; Werner HJ
    J Chem Theory Comput; 2021 Feb; 17(2):902-926. PubMed ID: 33405921
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. 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]  

  • 13. Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.
    Plett C; Grimme S; Hansen A
    J Comput Chem; 2024 Mar; 45(7):419-429. PubMed ID: 37982322
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
    Mackie ID; DiLabio GA
    J Chem Phys; 2011 Oct; 135(13):134318. PubMed ID: 21992316
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets.
    Plett C; Grimme S; Hansen A
    J Chem Theory Comput; 2024 Sep; ():. PubMed ID: 39259679
    [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. Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?
    Neese F; Valeev EF
    J Chem Theory Comput; 2011 Jan; 7(1):33-43. PubMed ID: 26606216
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Dispersion corrected r
    Bursch M; Neugebauer H; Ehlert S; Grimme S
    J Chem Phys; 2022 Apr; 156(13):134105. PubMed ID: 35395897
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment.
    Zhang J; Valeev EF
    J Chem Theory Comput; 2012 Sep; 8(9):3175-86. PubMed ID: 26605729
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.