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Journal Abstract Search

782 related items for PubMed ID: 18714972

  • 21. Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.
    Varandas AJ.
    Phys Chem Chem Phys; 2011 May 28; 13(20):9796-811. PubMed ID: 21487618
    [Abstract] [Full Text] [Related]

  • 22. Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X 1Sigma(g)+, B 1Delta(g), and B' 1Sigma(g)+ states of C2.
    Varandas AJ.
    J Chem Phys; 2008 Dec 21; 129(23):234103. PubMed ID: 19102522
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  • 24. Low-lying triplet states of diphosphene and diphosphinylidene.
    Lu T, Hao Q, Simmonett AC, Evangelista FA, Yamaguchi Y, Fang DC, Schaefer HF.
    J Phys Chem A; 2010 Oct 14; 114(40):10850-6. PubMed ID: 20836526
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  • 26. Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine.
    Tomić K, Tatchen J, Marian CM.
    J Phys Chem A; 2005 Sep 22; 109(37):8410-8. PubMed ID: 16834234
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  • 28. Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.
    Kinal A, Piecuch P.
    J Phys Chem A; 2007 Feb 01; 111(4):734-42. PubMed ID: 17249766
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  • 31. The multiconfigurational-reference internally contracted configuration interaction/complete basis set study of the excited states of the trifluoride anion F3(-).
    Czernek J, Zivný O.
    J Chem Phys; 2008 Nov 21; 129(19):194305. PubMed ID: 19026058
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  • 32. Coupled cluster and density functional studies on geometries and energies of excited C(2v) states of ozone.
    Grein F.
    J Chem Phys; 2009 Mar 28; 130(12):124118. PubMed ID: 19334819
    [Abstract] [Full Text] [Related]

  • 33. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
    Silva-Junior MR, Schreiber M, Sauer SP, Thiel W.
    J Chem Phys; 2008 Sep 14; 129(10):104103. PubMed ID: 19044904
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  • 34. 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 24; 112(29):6533-49. PubMed ID: 18593108
    [Abstract] [Full Text] [Related]

  • 35. 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
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  • 36. BeCH2: the simplest metal carbene. High levels of theory.
    Qiu Y, Sokolov AY, Yamaguchi Y, Schaefer HF.
    J Phys Chem A; 2013 Sep 26; 117(38):9266-73. PubMed ID: 23972228
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  • 37. Quantum Monte Carlo for electronic excitations of free-base porphyrin.
    Aspuru-Guzik A, El Akramine O, Grossman JC, Lester WA.
    J Chem Phys; 2004 Feb 15; 120(7):3049-50. PubMed ID: 15268455
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  • 38. Resonance energies of vinylcarbenes.
    Freeman PK.
    J Org Chem; 2009 Jan 16; 74(2):830-3. PubMed ID: 19055381
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  • 39. Conical intersections in thymine.
    Perun S, Sobolewski AL, Domcke W.
    J Phys Chem A; 2006 Dec 14; 110(49):13238-44. PubMed ID: 17149840
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  • 40. Ab initio investigation of the electronic and geometric structure of magnesium diboride, MgB2.
    Tzeli D, Mavridis A.
    J Phys Chem A; 2005 Dec 01; 109(47):10663-74. PubMed ID: 16863115
    [Abstract] [Full Text] [Related]

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