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 *

113 related articles for article (PubMed ID: 38018752)

  • 1. Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics.
    Franco LR; Marchiori C; Araujo CM
    J Chem Phys; 2023 Nov; 159(20):. PubMed ID: 38018752
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
    J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Shedding Light on the Accuracy of Optimally Tuned Range-Separated Approximations for Evaluating Oxidation Potentials.
    Alipour M; Mohseni S
    J Phys Chem A; 2017 Jun; 121(21):4189-4201. PubMed ID: 28513157
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals.
    Körzdörfer T; Brédas JL
    Acc Chem Res; 2014 Nov; 47(11):3284-91. PubMed ID: 24784485
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Application of the dielectric-dependent screened exchange potential approach to organic photocell materials.
    Shimazaki T; Nakajima T
    Phys Chem Chem Phys; 2016 Oct; 18(39):27554-27563. PubMed ID: 27711664
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long-range Hartree-Fock Exchange for Improved Orbital Energies.
    Boruah A; Borpuzari MP; Kar R
    J Comput Chem; 2020 Feb; 41(4):295-304. PubMed ID: 31713251
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.
    Vikramaditya T; Lin ST
    J Comput Chem; 2017 Jun; 38(21):1844-1852. PubMed ID: 28497501
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT.
    Begam K; Bhandari S; Maiti B; Dunietz BD
    J Chem Theory Comput; 2020 May; 16(5):3287-3293. PubMed ID: 32309951
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A; Poteau R; Vela A; Daudey JP
    J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G; Musgrave CB
    J Phys Chem A; 2007 Mar; 111(8):1554-61. PubMed ID: 17279730
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy.
    Boruah A; Borpuzari MP; Kawashima Y; Hirao K; Kar R
    J Chem Phys; 2017 Apr; 146(16):164102. PubMed ID: 28456213
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Electronic structure and van der Waals interactions in the stability and mobility of point defects in semiconductors.
    Gao W; Tkatchenko A
    Phys Rev Lett; 2013 Jul; 111(4):045501. PubMed ID: 23931381
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals.
    Bhandari S; Cheung MS; Geva E; Kronik L; Dunietz BD
    J Chem Theory Comput; 2018 Dec; 14(12):6287-6294. PubMed ID: 30444365
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.
    Shao Y; Mei Y; Sundholm D; Kaila VRI
    J Chem Theory Comput; 2020 Jan; 16(1):587-600. PubMed ID: 31815476
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory.
    Shu Y; Truhlar DG
    J Chem Theory Comput; 2020 Jul; 16(7):4337-4350. PubMed ID: 32453951
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density functionals with broad applicability in chemistry.
    Zhao Y; Truhlar DG
    Acc Chem Res; 2008 Feb; 41(2):157-67. PubMed ID: 18186612
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals.
    Salzner U; Aydin A
    J Chem Theory Comput; 2011 Aug; 7(8):2568-83. PubMed ID: 26606630
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO.
    Liu P; Franchini C; Marsman M; Kresse G
    J Phys Condens Matter; 2020 Jan; 32(1):015502. PubMed ID: 31484169
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Assessment of the accuracy of long-range corrected functionals for describing the electronic and optical properties of silver clusters.
    Silverstein DW; Jensen L
    J Chem Phys; 2010 May; 132(19):194302. PubMed ID: 20499958
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.