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Journal Abstract Search

367 related items for PubMed ID: 23037888

  • 1. Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions.
    Singh RK, Tsuneda T.
    J Comput Chem; 2013 Feb 15; 34(5):379-86. PubMed ID: 23037888
    [Abstract] [Full Text] [Related]

  • 2. Theoretical elucidation of the origins of substituent and strain effects on the rates of Diels-Alder reactions of 1,2,4,5-tetrazines.
    Liu F, Liang Y, Houk KN.
    J Am Chem Soc; 2014 Aug 13; 136(32):11483-93. PubMed ID: 25041719
    [Abstract] [Full Text] [Related]

  • 3. Density functional theory for comprehensive orbital energy calculations.
    Nakata A, Tsuneda T.
    J Chem Phys; 2013 Aug 14; 139(6):064102. PubMed ID: 23947838
    [Abstract] [Full Text] [Related]

  • 4. DFT Study of Solvent Effects in Acid-Catalyzed Diels-Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride.
    Salavati-fard T, Caratzoulas S, Doren DJ.
    J Phys Chem A; 2015 Sep 24; 119(38):9834-43. PubMed ID: 26331220
    [Abstract] [Full Text] [Related]

  • 5. Diels-Alder reactions of 4-alkenylthiazoles: a new approach to thiazole functionalization.
    Alajarín M, Cabrera J, Pastor A, Sánchez-Andrada P, Bautista D.
    J Org Chem; 2007 Mar 16; 72(6):2097-105. PubMed ID: 17316049
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  • 6. Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams.
    Tsuneda T, Singh RK, Chattaraj PK.
    Phys Chem Chem Phys; 2018 May 23; 20(20):14211-14222. PubMed ID: 29761183
    [Abstract] [Full Text] [Related]

  • 7. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G, Musgrave CB.
    J Phys Chem A; 2007 Mar 01; 111(8):1554-61. PubMed ID: 17279730
    [Abstract] [Full Text] [Related]

  • 8. A reactive bond orbital investigation of the Diels-Alder reaction between 1,3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses.
    Hirao H.
    J Comput Chem; 2008 Jul 15; 29(9):1399-407. PubMed ID: 18213608
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  • 10. On Koopmans' theorem in density functional theory.
    Tsuneda T, Song JW, Suzuki S, Hirao K.
    J Chem Phys; 2010 Nov 07; 133(17):174101. PubMed ID: 21054000
    [Abstract] [Full Text] [Related]

  • 11. Chemistry at the Dirac point: Diels-Alder reactivity of graphene.
    Sarkar S, Bekyarova E, Haddon RC.
    Acc Chem Res; 2012 Apr 17; 45(4):673-82. PubMed ID: 22404165
    [Abstract] [Full Text] [Related]

  • 12. Long-range corrected density functional calculations of chemical reactions: redetermination of parameter.
    Song JW, Hirosawa T, Tsuneda T, Hirao K.
    J Chem Phys; 2007 Apr 21; 126(15):154105. PubMed ID: 17461612
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  • 14. Accurate Diels-Alder reaction energies from efficient density functional calculations.
    Mezei PD, Csonka GI, Kállay M.
    J Chem Theory Comput; 2015 Jun 09; 11(6):2879-88. PubMed ID: 26575577
    [Abstract] [Full Text] [Related]

  • 15. Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism.
    Zobač V, Lewis JP, Abad E, Mendieta-Moreno JI, Hapala P, Jelínek P, Ortega J.
    J Phys Condens Matter; 2015 May 08; 27(17):175002. PubMed ID: 25791682
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  • 17. Kinetic study of the Diels-Alder reaction of Li⁺@C₆₀ with cyclohexadiene: greatly increased reaction rate by encapsulated Li⁺.
    Ueno H, Kawakami H, Nakagawa K, Okada H, Ikuma N, Aoyagi S, Kokubo K, Matsuo Y, Oshima T.
    J Am Chem Soc; 2014 Aug 06; 136(31):11162-7. PubMed ID: 25006694
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  • 20. Bridged-Selective Intramolecular Diels-Alder Reactions in the Synthesis of Bicyclo[2.2.2]octanes.
    Hanashima M, Matsumura T, Asaji Y, Yoshimura T, Matsuo JI.
    Chem Pharm Bull (Tokyo); 2020 Aug 06; 68(12):1201-1209. PubMed ID: 33268652
    [Abstract] [Full Text] [Related]

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