BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

272 related articles for article (PubMed ID: 28118003)

  • 1. 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]  

  • 2. An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor-Acceptor Dye Assisted by Resonance Raman Spectroscopy.
    Kupfer S; Guthmuller J; González L
    J Chem Theory Comput; 2013 Jan; 9(1):543-54. PubMed ID: 26589053
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 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. Benchmarking DFT Functionals for Excited-State Calculations of Donor-Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing.
    Hall D; Sancho-García JC; Pershin A; Beljonne D; Zysman-Colman E; Olivier Y
    J Phys Chem A; 2023 Jun; 127(21):4743-4757. PubMed ID: 37196185
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine.
    Srivastava SK; Singh VB
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():45-50. PubMed ID: 23831977
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution.
    Zaleśny R; Matczyszyn K; Kaczmarek A; Bartkowiak W; Cysewski P
    J Mol Model; 2007 Jul; 13(6-7):785-91. PubMed ID: 17437138
    [TBL] [Abstract][Full Text] [Related]  

  • 9. The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory.
    Karabacak M; Calisir Z; Kurt M; Kose E; Atac A
    Spectrochim Acta A Mol Biomol Spectrosc; 2016 Jan; 153():754-70. PubMed ID: 26483317
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.
    Bednarska J; Zaleśny R; Bartkowiak W; Ośmiałowski B; Medved' M; Jacquemin D
    J Chem Theory Comput; 2017 Sep; 13(9):4347-4356. PubMed ID: 28777575
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ultrafast radiationless transition pathways through conical intersections in photo-excited 9H-adenine.
    Hassan WM; Chung WC; Shimakura N; Koseki S; Kono H; Fujimura Y
    Phys Chem Chem Phys; 2010; 12(20):5317-28. PubMed ID: 20358092
    [TBL] [Abstract][Full Text] [Related]  

  • 13. UV-Vis, Fluorescence, and Resonance Raman Spectroscopic and Density Functional Theoretical Studies on 3-Amino-1,2,4-triazole: Microsolvation and Solvent-Dependent Nonadiabatic Excited State Decay in Solution.
    Meng S; Duan A; Xue J; Zheng X; Zhao Y
    J Phys Chem A; 2018 Nov; 122(43):8530-8538. PubMed ID: 30295485
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A computational study of the ground and excited state structure and absorption spectra of free-base N-confused porphine and free-base N-confused tetraphenylporphyrin.
    Vyas S; Hadad CM; Modarelli DA
    J Phys Chem A; 2008 Jul; 112(29):6533-49. PubMed ID: 18593108
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Infrared, Raman, and ultraviolet absorption spectra and theoretical calculations and structure of 2,6-difluoropyridine in its ground and excited electronic states.
    Sheu HL; Kim S; Laane J
    J Phys Chem A; 2013 Dec; 117(50):13596-604. PubMed ID: 24070189
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Electron attachment to trans-azobenzene.
    Modelli A; Burrow PD
    Phys Chem Chem Phys; 2009 Oct; 11(38):8448-55. PubMed ID: 19774275
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Comparative assessment of density functional methods for evaluating essential parameters to simulate SERS spectra within the excited state energy gradient approximation.
    Mohammadpour M; Jamshidi Z
    J Chem Phys; 2016 May; 144(19):194302. PubMed ID: 27208944
    [TBL] [Abstract][Full Text] [Related]  

  • 19. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.
    Jacquemin D; Perpète EA; Ciofini I; Adamo C; Valero R; Zhao Y; Truhlar DG
    J Chem Theory Comput; 2010 Jul; 6(7):2071-85. PubMed ID: 26615935
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Excited state proton transfer dynamics of thioacetamide in S2(ππ*) state: resonance Raman spectroscopic and quantum mechanical calculations study.
    Chen X; Zhao Y; Zhang H; Xue J; Zheng X
    J Phys Chem A; 2015 Feb; 119(5):832-42. PubMed ID: 25559740
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.