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 *

158 related articles for article (PubMed ID: 28787162)

  • 1. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes.
    Atkins AJ; Talotta F; Freitag L; Boggio-Pasqua M; González L
    J Chem Theory Comput; 2017 Sep; 13(9):4123-4145. PubMed ID: 28787162
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers.
    Mahato B; Panda AN
    J Phys Chem A; 2021 Jan; 125(1):115-125. PubMed ID: 33353306
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Performance of DFT for C
    Karton A; Waite SL; Page AJ
    J Phys Chem A; 2019 Jan; 123(1):257-266. PubMed ID: 30521343
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Nature of the 1
    Dong SS; Gagliardi L; Truhlar DG
    J Chem Theory Comput; 2019 Aug; 15(8):4591-4601. PubMed ID: 31306007
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.
    Karton A
    J Comput Chem; 2017 Mar; 38(6):370-382. PubMed ID: 27859494
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Computational Assessment of MLCT versus MC Stabilities in First-to-Third-Row d
    Batlogg A; Fumanal M
    J Comput Chem; 2019 Oct; 40(27):2377-2390. PubMed ID: 31250472
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
    Gagliardi L; Truhlar DG; Li Manni G; Carlson RK; Hoyer CE; Bao JL
    Acc Chem Res; 2017 Jan; 50(1):66-73. PubMed ID: 28001359
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
    Fouqueau A; Casida ME; Lawson Daku LM; Hauser A; Neese F
    J Chem Phys; 2005 Jan; 122(4):44110. PubMed ID: 15740238
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four.
    Liang J; Feng X; Hait D; Head-Gordon M
    J Chem Theory Comput; 2022 Jun; 18(6):3460-3473. PubMed ID: 35533317
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies.
    Sarkar R; Loos PF; Boggio-Pasqua M; Jacquemin D
    J Chem Theory Comput; 2022 Apr; 18(4):2418-2436. PubMed ID: 35333060
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN.
    Bao JJ; Gagliardi L; Truhlar DG
    Phys Chem Chem Phys; 2017 Nov; 19(44):30089-30096. PubMed ID: 29098207
    [TBL] [Abstract][Full Text] [Related]  

  • 13. The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde.
    Mai S; Atkins AJ; Plasser F; González L
    J Chem Theory Comput; 2019 Jun; 15(6):3470-3480. PubMed ID: 31050425
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: a comparison between wave-function theory and density functional theory.
    Réal F; Vallet V; Marian C; Wahlgren U
    J Chem Phys; 2007 Dec; 127(21):214302. PubMed ID: 18067352
    [TBL] [Abstract][Full Text] [Related]  

  • 15. An MS-CASPT2 Calculation of the Excited Electronic States of an Axial Difluoroborondipyrromethene (BODIPY) Dimer.
    Wen J; Han B; Havlas Z; Michl J
    J Chem Theory Comput; 2018 Aug; 14(8):4291-4297. PubMed ID: 29874458
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Doubly hybrid density functionals that correctly describe both density and energy for atoms.
    Su NQ; Zhu Z; Xu X
    Proc Natl Acad Sci U S A; 2018 Mar; 115(10):2287-2292. PubMed ID: 29444857
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals.
    Takatani T; Sears JS; Sherrill CD
    J Phys Chem A; 2010 Nov; 114(43):11714-8. PubMed ID: 20942498
    [TBL] [Abstract][Full Text] [Related]  

  • 19. RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex.
    Escudero D; González L
    J Chem Theory Comput; 2012 Jan; 8(1):203-13. PubMed ID: 26592882
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra.
    Grotjahn R; Kaupp M
    J Chem Theory Comput; 2020 Sep; 16(9):5821-5834. PubMed ID: 32698580
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.