BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

162 related articles for article (PubMed ID: 36935430)

  • 1. Comprehensive exploration of graphically defined reaction spaces.
    Zhao Q; Vaddadi SM; Woulfe M; Ogunfowora LA; Garimella SS; Isayev O; Savoie BM
    Sci Data; 2023 Mar; 10(1):145. PubMed ID: 36935430
    [TBL] [Abstract][Full Text] [Related]  

  • 2. High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions.
    Spiekermann K; Pattanaik L; Green WH
    Sci Data; 2022 Jul; 9(1):417. PubMed ID: 35851390
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy.
    Spiekermann KA; Pattanaik L; Green WH
    J Phys Chem A; 2022 Jun; 126(25):3976-3986. PubMed ID: 35727075
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry.
    Grambow CA; Pattanaik L; Green WH
    Sci Data; 2020 May; 7(1):137. PubMed ID: 32385318
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Δ
    Zhao Q; Anstine DM; Isayev O; Savoie BM
    Chem Sci; 2023 Nov; 14(46):13392-13401. PubMed ID: 38033903
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Prediction of transition state structures of gas-phase chemical reactions via machine learning.
    Choi S
    Nat Commun; 2023 Mar; 14(1):1168. PubMed ID: 36859495
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.
    Spackman PR; Jayatilaka D; Karton A
    J Chem Phys; 2016 Sep; 145(10):104101. PubMed ID: 27634245
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.
    Kinal A; Piecuch P
    J Phys Chem A; 2007 Feb; 111(4):734-42. PubMed ID: 17249766
    [TBL] [Abstract][Full Text] [Related]  

  • 9. OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy.
    Christensen AS; Sirumalla SK; Qiao Z; O'Connor MB; Smith DGA; Ding F; Bygrave PJ; Anandkumar A; Welborn M; Manby FR; Miller TF
    J Chem Phys; 2021 Nov; 155(20):204103. PubMed ID: 34852495
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. Intermolecular Interactions of Pyrene and Its Oxides in Toluene Solution.
    King NJ; Brown A
    J Phys Chem A; 2022 Aug; 126(30):4931-4940. PubMed ID: 35882012
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Efficient Calculation of Accurate Reaction Energies-Assessment of Different Models in Electronic Structure Theory.
    Friedrich J
    J Chem Theory Comput; 2015 Aug; 11(8):3596-609. PubMed ID: 26574443
    [TBL] [Abstract][Full Text] [Related]  

  • 13. On the choice of the ab initio level of theory for potential energy surface developments.
    Czakó G; Szabó I; Telekes H
    J Phys Chem A; 2014 Jan; 118(3):646-54. PubMed ID: 24377787
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. QMugs, quantum mechanical properties of drug-like molecules.
    Isert C; Atz K; Jiménez-Luna J; Schneider G
    Sci Data; 2022 Jun; 9(1):273. PubMed ID: 35672335
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Stacking of metal chelates with benzene: can dispersion-corrected DFT be used to calculate organic-inorganic stacking?
    Malenov DP; Ninković DB; Zarić SD
    Chemphyschem; 2015 Mar; 16(4):761-8. PubMed ID: 25630762
    [TBL] [Abstract][Full Text] [Related]  

  • 17. COMPAS-3: a dataset of
    Wahab A; Gershoni-Poranne R
    Phys Chem Chem Phys; 2024 May; 26(21):15344-15357. PubMed ID: 38758092
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Mechanisms of reactions of sulfur hydride hydroxide: tautomerism, condensations, and C-sulfenylation and O-sulfenylation of 2,4-pentanedione.
    Freeman F
    J Phys Chem A; 2015 Apr; 119(14):3500-17. PubMed ID: 25763808
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.
    St John PC; Guan Y; Kim Y; Etz BD; Kim S; Paton RS
    Sci Data; 2020 Jul; 7(1):244. PubMed ID: 32694541
    [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 9.