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583 related items for PubMed ID: 16833480

  • 1. First singlet (n,pi*) excited state of hydrogen-bonded complexes between water and pyrimidine.
    Cai ZL, Reimers JR.
    J Phys Chem A; 2005 Mar 03; 109(8):1576-86. PubMed ID: 16833480
    [Abstract] [Full Text] [Related]

  • 2. The lowest singlet (n,pi*) and (pi,pi*) excited states of the hydrogen-bonded complex between water and pyrazine.
    Cai ZL, Reimers JR.
    J Phys Chem A; 2007 Feb 08; 111(5):954-62. PubMed ID: 17266237
    [Abstract] [Full Text] [Related]

  • 3. Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution.
    Reimers JR, Cai ZL.
    Phys Chem Chem Phys; 2012 Jul 07; 14(25):8791-802. PubMed ID: 22532059
    [Abstract] [Full Text] [Related]

  • 4. Excited-state proton transfer through water bridges and structure of hydrogen-bonded complexes in 1H-pyrrolo[3,2-h]quinoline: adiabatic time-dependent density functional theory study.
    Kyrychenko A, Waluk J.
    J Phys Chem A; 2006 Nov 02; 110(43):11958-67. PubMed ID: 17064184
    [Abstract] [Full Text] [Related]

  • 5. Time-resolved resonance Raman and density functional theory study of hydrogen-bonding effects on the triplet state of p-methoxyacetophenone.
    Chan WS, Ma C, Kwok WM, Phillips DL.
    J Phys Chem A; 2005 Apr 21; 109(15):3454-69. PubMed ID: 16833683
    [Abstract] [Full Text] [Related]

  • 6. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.
    Murakami A, Kobayashi T, Goldberg A, Nakamura S.
    J Chem Phys; 2004 Jan 15; 120(3):1245-52. PubMed ID: 15268250
    [Abstract] [Full Text] [Related]

  • 7. Insights into the ultraviolet spectrum of liquid water from model calculations.
    Cabral do Couto P, Chipman DM.
    J Chem Phys; 2010 Jun 28; 132(24):244307. PubMed ID: 20590193
    [Abstract] [Full Text] [Related]

  • 8. Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex.
    Liu Y, Ding J, Liu R, Shi D, Sun J.
    J Comput Chem; 2009 Dec 28; 30(16):2723-7. PubMed ID: 19399768
    [Abstract] [Full Text] [Related]

  • 9. Femtochemistry of Norrish type-I reactions: III. Highly excited ketones--theoretical.
    Diau EW, Kötting C, Sølling TI, Zewail AH.
    Chemphyschem; 2002 Jan 18; 3(1):57-78. PubMed ID: 12465477
    [Abstract] [Full Text] [Related]

  • 10. Time-dependent density functional theory study on the hydrogen bonding-induced twisted intramolecular charge-transfer excited states of 2-(4'-N,N-dimethylaminophenyl)imidazo[4,5-b]pyridine.
    Yin SH, Liu Y, Zhang W, Guo MX, Song P.
    J Comput Chem; 2010 Jul 30; 31(10):2056-62. PubMed ID: 20127738
    [Abstract] [Full Text] [Related]

  • 11. 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 17; 112(2):636-49. PubMed ID: 18183959
    [Abstract] [Full Text] [Related]

  • 12. Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states.
    Wei NN, Hao C, Xiu Z, Qiu J.
    Phys Chem Chem Phys; 2010 Aug 28; 12(32):9445-51. PubMed ID: 20617267
    [Abstract] [Full Text] [Related]

  • 13. Hydrogen bonding and solvent effects on the lowest 1(n, pi*) excitations of triazines in water.
    Zeng J, Xie D.
    J Comput Chem; 2004 Apr 30; 25(6):813-22. PubMed ID: 15011253
    [Abstract] [Full Text] [Related]

  • 14. Ground state structures and excited state dynamics of pyrrole-water complexes: ab initio excited state molecular dynamics simulations.
    Kumar A, Kołaski M, Kim KS.
    J Chem Phys; 2008 Jan 21; 128(3):034304. PubMed ID: 18205495
    [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 17; 112(28):6244-8. PubMed ID: 18572895
    [Abstract] [Full Text] [Related]

  • 16. Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP-(H(2)O)(1,2) clusters.
    Wang R, Hao C, Li P, Wei NN, Chen J, Qiu J.
    J Comput Chem; 2010 Aug 17; 31(11):2157-63. PubMed ID: 20222054
    [Abstract] [Full Text] [Related]

  • 17. An exploration of electronic structure and nuclear dynamics in tropolone: II. The A (1)B2 (pi* pi) excited state.
    Burns LA, Murdock D, Vaccaro PH.
    J Chem Phys; 2009 Apr 14; 130(14):144304. PubMed ID: 19368442
    [Abstract] [Full Text] [Related]

  • 18. Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.
    Ingels JB, Turney JM, Richardson NA, Yamaguchi Y, Schaefer HF.
    J Chem Phys; 2006 Sep 14; 125(10):104306. PubMed ID: 16999525
    [Abstract] [Full Text] [Related]

  • 19. Hydrogen bonding in the electronic excited state.
    Zhao GJ, Han KL.
    Acc Chem Res; 2012 Mar 20; 45(3):404-13. PubMed ID: 22070387
    [Abstract] [Full Text] [Related]

  • 20. DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site.
    Bertini L, Greco C, De Gioia L, Fantucci P.
    J Phys Chem A; 2009 May 14; 113(19):5657-70. PubMed ID: 19378958
    [Abstract] [Full Text] [Related]

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