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Journal Abstract Search

484 related items for PubMed ID: 18688380

  • 61. Singlet-triplet energy splitting and excited states of phenylnitrene.
    Winkler M.
    J Phys Chem A; 2008 Sep 18; 112(37):8649-53. PubMed ID: 18714972
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  • 62. DFT study of the geometry and energy order of the low singlet and triplet states of [d4-eta5-CpMo(CO)2X] 16-electron complexes (X = halogen, CN, H, and CH3).
    Hasanayn F, Markarian MZ, Al-Rifai R.
    Inorg Chem; 2004 Jun 14; 43(12):3691-6. PubMed ID: 15180424
    [Abstract] [Full Text] [Related]

  • 63. Theoretical spectroscopy of trans-HNNH(+) and isotopomers.
    Lauvergnat D, Hochlaf M.
    J Chem Phys; 2009 Jun 14; 130(22):224312. PubMed ID: 19530773
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  • 64. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA.
    J Phys Chem A; 2008 Oct 16; 112(41):10386-98. PubMed ID: 18816037
    [Abstract] [Full Text] [Related]

  • 65. Computational studies on metathetical and redox processes of HOCl in the gas phase. 1. Reactions with H, O, HO, and HO2.
    Xu ZF, Lin MC.
    J Phys Chem A; 2009 Jul 30; 113(30):8811-7. PubMed ID: 19588899
    [Abstract] [Full Text] [Related]

  • 66. Franck-Condon simulation of the single-vibronic-level emission spectra of HPCl/DPCl and the chemiluminescence spectrum of HPCl, including anharmonicity.
    Chau FT, Mok DK, Lee EP, Dyke JM.
    J Chem Phys; 2004 Jul 22; 121(4):1810-23. PubMed ID: 15260732
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  • 67. Simple and accurate method to evaluate tunneling splitting in polyatomic molecules.
    Mil'nikov GV, Yagi K, Taketsugu T, Nakamura H, Hirao K.
    J Chem Phys; 2004 Mar 15; 120(11):5036-45. PubMed ID: 15267369
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  • 68. Determining the energy gap between the cis and trans isomers of HO3- using geometry optimization within the anti-Hermitian contracted Schrödinger and coupled cluster methods.
    Mazziotti DA.
    J Phys Chem A; 2007 Dec 13; 111(49):12635-40. PubMed ID: 17997537
    [Abstract] [Full Text] [Related]

  • 69. A theoretical study on the electronic states and O-loss photodissociation of the NO2(+) ion.
    Chang HB, Huang MB.
    Chemphyschem; 2009 Feb 23; 10(3):582-9. PubMed ID: 19156650
    [Abstract] [Full Text] [Related]

  • 70. Ab initio/density functional theory and multichannel RRKM study for the ClO + CH2O reaction.
    Tian Y, Wei WM, Tian ZM, Yang HY, He TJ, Liu FC, Chen DM.
    J Phys Chem A; 2006 Sep 28; 110(38):11145-50. PubMed ID: 16986849
    [Abstract] [Full Text] [Related]

  • 71. An ab initio based full-dimensional potential energy surface for OH + O2⇄ HO3 and low-lying vibrational levels of HO3.
    Hu X, Zuo J, Xie C, Dawes R, Guo H, Xie D.
    Phys Chem Chem Phys; 2019 Jul 07; 21(25):13766-13775. PubMed ID: 31210189
    [Abstract] [Full Text] [Related]

  • 72. Quantum mechanical study of the potential energy surface of the ClO + NO2 reaction.
    Kovacic S, Lesar A, Hodoscek M.
    J Chem Inf Model; 2005 Jul 07; 45(1):58-64. PubMed ID: 15667129
    [Abstract] [Full Text] [Related]

  • 73. A comparative study of the H + FO (v = 0, j = 0) --> (OH + F)/(HF + O) reaction from QM and QCT methods.
    Chu TS, Zhang H, Yuan SP, Fu AP, Si HZ, Tian FH, Duan YB.
    J Phys Chem A; 2009 Apr 16; 113(15):3470-5. PubMed ID: 19317412
    [Abstract] [Full Text] [Related]

  • 74. Potential energy surface and second virial coefficient of methane-water from ab initio calculations.
    Akin-Ojo O, Szalewicz K.
    J Chem Phys; 2005 Oct 01; 123(13):134311. PubMed ID: 16223292
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  • 75. Classical trajectory study of the dynamics of the reaction of Cl atoms with ethane.
    Greaves SJ, Orr-Ewing AJ, Troya D.
    J Phys Chem A; 2008 Oct 02; 112(39):9387-95. PubMed ID: 18636702
    [Abstract] [Full Text] [Related]

  • 76. Potential energy surface for ground-state H2S via scaling of the external correlation, comparison with extrapolation to complete basis set limit, and use in reaction dynamics.
    Song YZ, Caridade PJ, Varandas AJ.
    J Phys Chem A; 2009 Aug 13; 113(32):9213-9. PubMed ID: 19624111
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  • 77. Cis-->trans, trans-->cis isomerizations and N-O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting.
    Le HM, Raff LM.
    J Chem Phys; 2008 May 21; 128(19):194310. PubMed ID: 18500868
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  • 78. Efficient bond function basis set for pi-pi interaction energies.
    Ding Y, Mei Y, Zhang JZ, Tao FM.
    J Comput Chem; 2008 Jan 30; 29(2):275-9. PubMed ID: 17568433
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  • 79. 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]

  • 80. New nonsymmetric P(OH)3 species. Comparison with the C3 isomer and themochemistry at the DFT, MP2, and CCSD(T) levels of theory.
    Maron L, Ramírez-Solís A.
    J Phys Chem A; 2007 Apr 26; 111(16):3173-7. PubMed ID: 17394296
    [Abstract] [Full Text] [Related]

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