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 *

172 related articles for article (PubMed ID: 28009469)

  • 1. Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor-Acceptor Hybrid PBI-Macrocycle Complex.
    Ziaei V; Bredow T
    Chemphyschem; 2017 Mar; 18(6):579-583. PubMed ID: 28009469
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates.
    Liu W; Settels V; Harbach PH; Dreuw A; Fink RF; Engels B
    J Comput Chem; 2011 Jul; 32(9):1971-81. PubMed ID: 21484836
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S; Neese F
    J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.
    Lange AW; Rohrdanz MA; Herbert JM
    J Phys Chem B; 2008 May; 112(20):6304-8. PubMed ID: 18438995
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds.
    Huang S; Zhang Q; Shiota Y; Nakagawa T; Kuwabara K; Yoshizawa K; Adachi C
    J Chem Theory Comput; 2013 Sep; 9(9):3872-7. PubMed ID: 26592382
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Molecular-scale engineering of the charge-transfer excited states in non-covalently bound Zn-porphyrin and carbon fullerene based donor-acceptor complex.
    Ahmed R; Manna AK
    Phys Chem Chem Phys; 2020 Jul; 22(26):14822-14831. PubMed ID: 32578616
    [TBL] [Abstract][Full Text] [Related]  

  • 8. GW-BSE approach on S
    Ziaei V; Bredow T
    J Chem Phys; 2016 Nov; 145(17):174305. PubMed ID: 27825209
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals.
    Manna AK; Lee MH; McMahon KL; Dunietz BD
    J Chem Theory Comput; 2015 Mar; 11(3):1110-7. PubMed ID: 26579761
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Electronically excited states of vitamin B12: benchmark calculations including time-dependent density functional theory and correlated ab initio methods.
    Kornobis K; Kumar N; Wong BM; Lodowski P; Jaworska M; Andruniów T; Ruud K; Kozlowski PM
    J Phys Chem A; 2011 Feb; 115(7):1280-92. PubMed ID: 21280654
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations.
    Zhao HM; Pfister J; Settels V; Renz M; Kaupp M; Dehm VC; Würthner F; Fink RF; Engels B
    J Am Chem Soc; 2009 Nov; 131(43):15660-8. PubMed ID: 19860479
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States.
    Ronca E; Angeli C; Belpassi L; De Angelis F; Tarantelli F; Pastore M
    J Chem Theory Comput; 2014 Sep; 10(9):4014-24. PubMed ID: 26588545
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering.
    Chen RX; Aquino AJA; Sue AC; Niehaus T; Lischka H
    J Phys Chem A; 2019 May; 123(21):4532-4542. PubMed ID: 31050426
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals.
    Hirao K; Chan B; Song JW; Bae HS
    J Phys Chem A; 2020 Oct; 124(39):8079-8087. PubMed ID: 32901484
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model.
    Xu P; Zhang CR; Wang W; Gong JJ; Liu ZJ; Chen HS
    Int J Mol Sci; 2018 Apr; 19(4):. PubMed ID: 29642604
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: insights from TD-DFT and many-body perturbation theory.
    Jesser A; Rohrmüller M; Schmidt WG; Herres-Pawlis S
    J Comput Chem; 2014 Jan; 35(1):1-17. PubMed ID: 24122864
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states.
    Rohrdanz MA; Martins KM; Herbert JM
    J Chem Phys; 2009 Feb; 130(5):054112. PubMed ID: 19206963
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Nature of low-lying excited states in H-aggregated perylene bisimide dyes: results of TD-LRC-DFT and the mixed exciton model.
    Pan F; Gao F; Liang W; Zhao Y
    J Phys Chem B; 2009 Nov; 113(44):14581-7. PubMed ID: 19863136
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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]  

  • 20. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions.
    Li Z; Liu W
    J Chem Theory Comput; 2016 Jan; 12(1):238-60. PubMed ID: 26672389
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.