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143 related items for PubMed ID: 24144235

  • 1. Theoretical study of salt effects on the Diels-Alder reaction of cyclopentadiene with methyl vinyl ketone using RISM-SCF theory.
    Yoshida N, Tanaka H, Hirata F.
    J Phys Chem B; 2013 Nov 14; 117(45):14115-21. PubMed ID: 24144235
    [Abstract] [Full Text] [Related]

  • 2. Ab Initio Study of the Diels-Alder Reaction of Cyclopentadiene with Acrolein in a Ionic Liquid by KS-DFT/3D-RISM-KH Theory.
    Chiappe C, Malvaldi M, Pomelli CS.
    J Chem Theory Comput; 2010 Jan 12; 6(1):179-83. PubMed ID: 26614330
    [Abstract] [Full Text] [Related]

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  • 4. QM/MM Protocol for Direct Molecular Dynamics of Chemical Reactions in Solution: The Water-Accelerated Diels-Alder Reaction.
    Yang Z, Doubleday C, Houk KN.
    J Chem Theory Comput; 2015 Dec 08; 11(12):5606-12. PubMed ID: 26588803
    [Abstract] [Full Text] [Related]

  • 5. Reactivity and selectivity of boron-substituted alkenes in the Diels-Alder reaction with cyclopentadiene. A study of the electron charge density and its Laplacian.
    Vallejos MM, Grimblat N, Pellegrinet SC.
    J Phys Chem A; 2014 Jul 24; 118(29):5559-70. PubMed ID: 24983836
    [Abstract] [Full Text] [Related]

  • 6. A computational study of the Diels-Alder reaction of ethyl-S-lactyl acrylate and cyclopentadiene. Origins of stereoselectivity.
    Bakalova SM, Santos AG.
    J Org Chem; 2004 Nov 26; 69(24):8475-81. PubMed ID: 15549823
    [Abstract] [Full Text] [Related]

  • 7. Origins of stereoselectivity in the Diels-Alder addition of chiral hydroxyalkyl vinyl ketones to cyclopentadiene: a quantitative computational study.
    Bakalova SM, Kaneti J.
    J Phys Chem A; 2008 Dec 18; 112(50):13006-16. PubMed ID: 18637663
    [Abstract] [Full Text] [Related]

  • 8. Computational Insights into Endo/Exo Selectivity of the Diels-Alder Reaction in Explicit Solvent at Ab Initio Quantum Mechanical/Molecular Mechanical Level.
    Li P, Liu F, Shao Y, Mei Y.
    J Phys Chem B; 2019 Jun 20; 123(24):5131-5138. PubMed ID: 31140808
    [Abstract] [Full Text] [Related]

  • 9. Stereoselectivity in Diels-Alder reactions of diene-substituted N-alkoxycarbonyl-1,2-dihydropyridines.
    Krow GR, Huang Q, Szczepanski SW, Hausheer FH, Carroll PJ.
    J Org Chem; 2007 Apr 27; 72(9):3458-66. PubMed ID: 17394357
    [Abstract] [Full Text] [Related]

  • 10. Multiscale Treatment for the Molecular Mechanism of a Diels-Alder Reaction in Solution: A QM/MM-MD Study.
    Soto-Delgado J, Tapia RA, Torras J.
    J Chem Theory Comput; 2016 Oct 11; 12(10):4735-4742. PubMed ID: 27640742
    [Abstract] [Full Text] [Related]

  • 11. Theoretical study on the Diels-Alder reaction between 2-methylacrolein and cyclopentadiene catalyzed by a cationic oxazaborolidine Lewis acid.
    Pi Z, Li S.
    J Phys Chem A; 2006 Jul 27; 110(29):9225-30. PubMed ID: 16854037
    [Abstract] [Full Text] [Related]

  • 12. Theoretical study on electronic and spin structures of [Fe2S2](2+,+) cluster: reference interaction site model self-consistent field (RISM-SCF) and multireference second-order Møller-Plesset perturbation theory (MRMP) approach.
    Higashi M, Kato S.
    J Phys Chem A; 2005 Nov 03; 109(43):9867-74. PubMed ID: 16833302
    [Abstract] [Full Text] [Related]

  • 13. A theoretical analysis of a Diels-Alder reaction in ionic liquids.
    Hayaki S, Kido K, Yokogawa D, Sato H, Sakaki S.
    J Phys Chem B; 2009 Jun 18; 113(24):8227-30. PubMed ID: 19463005
    [Abstract] [Full Text] [Related]

  • 14. Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.
    Thomas LL, Tirado-Rives J, Jorgensen WL.
    J Am Chem Soc; 2010 Mar 10; 132(9):3097-104. PubMed ID: 20148559
    [Abstract] [Full Text] [Related]

  • 15. A 3D-RISM-SCF method with dual solvent boxes for a highly polarized system: application to 1,6-anhydrosugar formation reaction of phenyl α- and β-D-glucosides under basic conditions.
    Aono S, Hosoya T, Sakaki S.
    Phys Chem Chem Phys; 2013 May 07; 15(17):6368-81. PubMed ID: 23525092
    [Abstract] [Full Text] [Related]

  • 16. The simplest Diels-Alder reactions are not endo-selective.
    Lording WJ, Fallon T, Sherburn MS, Paddon-Row MN.
    Chem Sci; 2020 Oct 06; 11(43):11915-11926. PubMed ID: 34123213
    [Abstract] [Full Text] [Related]

  • 17. Mechanism of scandium ion catalyzed Diels-Alder reaction of anthracenes with methyl vinyl ketone.
    Fukuzumi S, Yuasa J, Miyagawa T, Suenobu T.
    J Phys Chem A; 2005 Apr 14; 109(14):3174-81. PubMed ID: 16833646
    [Abstract] [Full Text] [Related]

  • 18. Ruthenium-Lewis acid catalyzed asymmetric Diels-Alder reactions between dienes and alpha,beta-unsaturated ketones.
    Rickerby J, Vallet M, Bernardinelli G, Viton F, Kündig EP.
    Chemistry; 2007 Apr 14; 13(12):3354-68. PubMed ID: 17226865
    [Abstract] [Full Text] [Related]

  • 19. Origin of the "endo rule" in Diels-Alder reactions.
    Fernández I, Bickelhaupt FM.
    J Comput Chem; 2014 Feb 15; 35(5):371-6. PubMed ID: 24449044
    [Abstract] [Full Text] [Related]

  • 20. Understanding Rate Accelerations for Diels-Alder Reactions in Solution Using Enhanced QM/MM Methodology.
    Acevedo O, Jorgensen WL.
    J Chem Theory Comput; 2007 Jul 15; 3(4):1412-9. PubMed ID: 26633213
    [Abstract] [Full Text] [Related]

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