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 *

132 related articles for article (PubMed ID: 36444915)

  • 1. The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO-MD simulations.
    Fatková K; Cajzl R; Burda JV
    J Comput Chem; 2023 Mar; 44(6):777-787. PubMed ID: 36444915
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2.
    Silva-Junior MR; Thiel W
    J Chem Theory Comput; 2010 May; 6(5):1546-64. PubMed ID: 26615690
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor.
    Kazaryan A; Lan Z; Schäfer LV; Thiel W; Filatov M
    J Chem Theory Comput; 2011 Jul; 7(7):2189-99. PubMed ID: 26606488
    [TBL] [Abstract][Full Text] [Related]  

  • 4. TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.
    Sonk JA; Schlegel HB
    J Phys Chem A; 2011 Oct; 115(42):11832-40. PubMed ID: 21923137
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Energetics and dynamics of the low-lying electronic states of constrained polyenes: implications for infinite polyenes.
    Christensen RL; Enriquez MM; Wagner NL; Peacock-Villada AY; Scriban C; Schrock RR; Polívka T; Frank HA; Birge RR
    J Phys Chem A; 2013 Feb; 117(7):1449-65. PubMed ID: 23330819
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories.
    Wiebeler C; Borin V; Sanchez de Araújo AV; Schapiro I; Borin AC
    Photochem Photobiol; 2017 May; 93(3):888-902. PubMed ID: 28500703
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics-Molecular Mechanics Studies.
    Tichý O; Pederzoli M; Pittner J; Burda JV
    J Chem Theory Comput; 2023 Apr; 19(7):1976-1985. PubMed ID: 36961980
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms.
    Xu X; Yang KR; Truhlar DG
    J Chem Theory Comput; 2014 May; 10(5):2070-84. PubMed ID: 26580534
    [TBL] [Abstract][Full Text] [Related]  

  • 9. New Perspectives on an Old Issue: A Comparative MS-CASPT2 and OM2-MRCI Study of Polyenes and Protonated Schiff Bases.
    Dokukina I; Marian CM; Weingart O
    Photochem Photobiol; 2017 Nov; 93(6):1345-1355. PubMed ID: 28833170
    [TBL] [Abstract][Full Text] [Related]  

  • 10.
    Khokhlov D; Belov A
    J Phys Chem A; 2020 Jul; 124(28):5790-5803. PubMed ID: 32573233
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Ab initio excited state properties and dynamics of a prototype sigma-bridged-donor-acceptor molecule.
    Tapavicza E; Tavernelli I; Rothlisberger U
    J Phys Chem A; 2009 Sep; 113(35):9595-602. PubMed ID: 19663389
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Theoretical Investigation of Excited States of Large Polyene Cations as Model Systems for Lightly Doped Polyacetylene.
    Salzner U
    J Chem Theory Comput; 2007 Jan; 3(1):219-31. PubMed ID: 26627167
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
    Silva-Junior MR; Schreiber M; Sauer SP; Thiel W
    J Chem Phys; 2008 Sep; 129(10):104103. PubMed ID: 19044904
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: an ab initio study.
    Guo X; Cao Z
    J Chem Phys; 2012 Dec; 137(22):224313. PubMed ID: 23249009
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule.
    Staniszewska M; Kupfer S; Łabuda M; Guthmuller J
    J Chem Theory Comput; 2017 Mar; 13(3):1263-1274. PubMed ID: 28118003
    [TBL] [Abstract][Full Text] [Related]  

  • 16.
    Yu JK; Bannwarth C; Hohenstein EG; Martínez TJ
    J Chem Theory Comput; 2020 Sep; 16(9):5499-5511. PubMed ID: 32786902
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.
    Coccia E; Varsano D; Guidoni L
    J Chem Theory Comput; 2014 Feb; 10(2):501-6. PubMed ID: 26580027
    [TBL] [Abstract][Full Text] [Related]  

  • 18. An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.
    Rangel T; Hamed SM; Bruneval F; Neaton JB
    J Chem Phys; 2017 May; 146(19):194108. PubMed ID: 28527441
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.
    Reimers JR; Sajid A; Kobayashi R; Ford MJ
    J Chem Theory Comput; 2018 Mar; 14(3):1602-1613. PubMed ID: 29412670
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 7.