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 *

171 related articles for article (PubMed ID: 37078602)

  • 21. (1)La and (1)Lb States of Indole and Azaindole: Is Density Functional Theory Inadequate?
    Arulmozhiraja S; Coote ML
    J Chem Theory Comput; 2012 Feb; 8(2):575-84. PubMed ID: 26596606
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions.
    Shamov GA; Budzelaar PH; Schreckenbach G
    J Chem Theory Comput; 2010 Feb; 6(2):477-90. PubMed ID: 26617303
    [TBL] [Abstract][Full Text] [Related]  

  • 23. [Al2O4](-), a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods.
    Kaupp M; Karton A; Bischoff FA
    J Chem Theory Comput; 2016 Aug; 12(8):3796-806. PubMed ID: 27434425
    [TBL] [Abstract][Full Text] [Related]  

  • 24. 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]  

  • 25. Evaluating the impact of Hartree-Fock exact exchange on the performance of global hybrid functionals for the vertical excited-state energies of fused-ring electron acceptors using TD-DFT.
    Ali A; Farid T; Rafiq MI; Zhou B; Tang W
    Phys Chem Chem Phys; 2022 Sep; 24(35):21270-21282. PubMed ID: 36043262
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions.
    Sun Y; Chen H
    J Chem Theory Comput; 2014 Feb; 10(2):579-88. PubMed ID: 26580034
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Photoexcitation of oxazine 170 dye in aqueous solution: TD-DFT study.
    Kostjukov VV
    J Mol Model; 2021 Oct; 27(11):311. PubMed ID: 34601630
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Intramolecular excimers of open forms of 2
    Tabirja DS; Kostjukov VV
    Phys Chem Chem Phys; 2024 Jan; 26(5):4412-4421. PubMed ID: 38240023
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).
    Gruzman D; Karton A; Martin JM
    J Phys Chem A; 2009 Oct; 113(43):11974-83. PubMed ID: 19795892
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Benzo[c][1,2,5]thiadiazole Donor-Acceptor Dyes: A Synthetic, Spectroscopic, and Computational Study.
    Barnsley JE; Shillito GE; Larsen CB; van der Salm H; Wang LE; Lucas NT; Gordon KC
    J Phys Chem A; 2016 Mar; 120(11):1853-66. PubMed ID: 26918584
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Optical absorption and emission properties of fluoranthene, benzo[k]fluoranthene, and their derivatives. A DFT study.
    Saranya G; Kolandaivel P; Senthilkumar K
    J Phys Chem A; 2011 Dec; 115(51):14647-56. PubMed ID: 22077554
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments.
    Sarkar R; Boggio-Pasqua M; Loos PF; Jacquemin D
    J Chem Theory Comput; 2021 Feb; 17(2):1117-1132. PubMed ID: 33492950
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods.
    de Lima Bezerra Cavalcanti H; Bruno Rocha G
    J Mol Model; 2017 Nov; 23(12):363. PubMed ID: 29192384
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.
    Plötner J; Tozer DJ; Dreuw A
    J Chem Theory Comput; 2010 Aug; 6(8):2315-24. PubMed ID: 26613488
    [TBL] [Abstract][Full Text] [Related]  

  • 35. TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes.
    Jacquemin D; Planchat A; Adamo C; Mennucci B
    J Chem Theory Comput; 2012 Jul; 8(7):2359-72. PubMed ID: 26588969
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Examination of DFT and TDDFT methods II.
    Wang YG
    J Phys Chem A; 2009 Oct; 113(41):10873-9. PubMed ID: 19757832
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Assessment of TD-DFT and CC2 Methods for the Calculation of Resonance Raman Intensities: Application to o-Nitrophenol.
    Guthmuller J
    J Chem Theory Comput; 2011 Apr; 7(4):1082-9. PubMed ID: 26606356
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Properties of noncovalent tetraphenylporphine···C60 dyads as studied by different long-range and dispersion-corrected DFT functionals.
    Amelines-Sarria O; Basiuk VA; Duarte-Alaniz V; Rivera M
    Phys Chem Chem Phys; 2015 Nov; 17(41):27399-408. PubMed ID: 26422808
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.
    Marom N; Tkatchenko A; Rossi M; Gobre VV; Hod O; Scheffler M; Kronik L
    J Chem Theory Comput; 2011 Dec; 7(12):3944-51. PubMed ID: 26598340
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.