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 *

432 related articles for article (PubMed ID: 16942199)

  • 1. A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.
    Improta R; Barone V; Scalmani G; Frisch MJ
    J Chem Phys; 2006 Aug; 125(5):054103. PubMed ID: 16942199
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach.
    Improta R; Scalmani G; Frisch MJ; Barone V
    J Chem Phys; 2007 Aug; 127(7):074504. PubMed ID: 17718617
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory.
    Mennucci B; Cappelli C; Guido CA; Cammi R; Tomasi J
    J Phys Chem A; 2009 Apr; 113(13):3009-20. PubMed ID: 19226132
    [TBL] [Abstract][Full Text] [Related]  

  • 4. The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study.
    Improta R; Ferrante C; Bozio R; Barone V
    Phys Chem Chem Phys; 2009 Jun; 11(22):4664-73. PubMed ID: 19475188
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: comparison between coupled-cluster and time-dependent density functional theory calculations and experiments.
    Fabiano E; Della Sala F; Barbarella G; Lattante S; Anni M; Sotgiu G; Hättig C; Cingolani R; Gigli G
    J Phys Chem B; 2006 Sep; 110(37):18651-60. PubMed ID: 16970495
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods.
    Corni S; Cammi R; Mennucci B; Tomasi J
    J Chem Phys; 2005 Oct; 123(13):134512. PubMed ID: 16223319
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Quantum simulation of solution phase intramolecular electron transfer rates in betaine-30.
    Kim H; Hwang H; Rossky PJ
    J Phys Chem A; 2006 Oct; 110(39):11223-9. PubMed ID: 17004730
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study.
    Pedone A; Barone V
    Phys Chem Chem Phys; 2010 Mar; 12(11):2722-9. PubMed ID: 20200750
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Femtosecond dynamics on excited-state proton/charge-transfer reaction in 4'-N,N-diethylamino-3-hydroxyflavone. The role of dipolar vectors in constructing a rational mechanism.
    Chou PT; Pu SC; Cheng YM; Yu WS; Yu YC; Hung FT; Hu WP
    J Phys Chem A; 2005 May; 109(17):3777-87. PubMed ID: 16833693
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory.
    Chiba M; Fedorov DG; Kitaura K
    J Comput Chem; 2008 Dec; 29(16):2667-76. PubMed ID: 18484637
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.
    Dreuw A
    Chemphyschem; 2006 Nov; 7(11):2259-74. PubMed ID: 17009357
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.
    Caricato M; Mennucci B; Tomasi J; Ingrosso F; Cammi R; Corni S; Scalmani G
    J Chem Phys; 2006 Mar; 124(12):124520. PubMed ID: 16599710
    [TBL] [Abstract][Full Text] [Related]  

  • 13. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.
    Caricato M; Mennucci B; Scalmani G; Trucks GW; Frisch MJ
    J Chem Phys; 2010 Feb; 132(8):084102. PubMed ID: 20192285
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Time-dependent density functional theory study on electronically excited States of coumarin 102 chromophore in aniline solvent: reconsideration of the electronic excited-state hydrogen-bonding dynamics.
    Liu Y; Ding J; Shi D; Sun J
    J Phys Chem A; 2008 Jul; 112(28):6244-8. PubMed ID: 18572895
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties.
    Jacob CR; Neugebauer J; Jensen L; Visscher L
    Phys Chem Chem Phys; 2006 May; 8(20):2349-59. PubMed ID: 16710483
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water.
    Santoro F; Barone V; Gustavsson T; Improta R
    J Am Chem Soc; 2006 Dec; 128(50):16312-22. PubMed ID: 17165786
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM).
    Iozzi MF; Mennucci B; Tomasi J; Cammi R
    J Chem Phys; 2004 Apr; 120(15):7029-40. PubMed ID: 15267604
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM; Peslherbe GH
    J Phys Chem B; 2008 Jan; 112(2):636-49. PubMed ID: 18183959
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Time-dependent density functional theory study on intramolecular charge transfer and solvent effect of dimethylaminobenzophenone.
    Duan XH; Li XY; He RX; Cheng XM
    J Chem Phys; 2005 Feb; 122(8):84314. PubMed ID: 15836046
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 22.