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160 related items for PubMed ID: 26620657

  • 1. New Algorithms for Optimizing and Linking Conical Intersection Points.
    Sicilia F, Blancafort L, Bearpark MJ, Robb MA.
    J Chem Theory Comput; 2008 Feb; 4(2):257-66. PubMed ID: 26620657
    [Abstract] [Full Text] [Related]

  • 2. Quadratic description of conical intersections: characterization of critical points on the extended seam.
    Sicilia F, Blancafort L, Bearpark MJ, Robb MA.
    J Phys Chem A; 2007 Mar 22; 111(11):2182-92. PubMed ID: 17388300
    [Abstract] [Full Text] [Related]

  • 3. A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene.
    Blancafort L, Robb MA.
    J Chem Theory Comput; 2012 Dec 11; 8(12):4922-30. PubMed ID: 26593186
    [Abstract] [Full Text] [Related]

  • 4. Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model.
    Tuna D, Lefrancois D, Wolański Ł, Gozem S, Schapiro I, Andruniów T, Dreuw A, Olivucci M.
    J Chem Theory Comput; 2015 Dec 08; 11(12):5758-81. PubMed ID: 26642989
    [Abstract] [Full Text] [Related]

  • 5. The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?
    Araujo M, Lasorne B, Bearpark MJ, Robb MA.
    J Phys Chem A; 2008 Aug 21; 112(33):7489-91. PubMed ID: 18652435
    [Abstract] [Full Text] [Related]

  • 6. metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics.
    Lindner JO, Sultangaleeva K, Röhr MIS, Mitrić R.
    J Chem Theory Comput; 2019 Jun 11; 15(6):3450-3460. PubMed ID: 30995044
    [Abstract] [Full Text] [Related]

  • 7. How the conical intersection seam controls chemical selectivity in the photocycloaddition of ethylene and benzene.
    Serrano-Pérez JJ, de Vleeschouwer F, de Proft F, Mendive-Tapia D, Bearpark MJ, Robb MA.
    J Org Chem; 2013 Mar 01; 78(5):1874-86. PubMed ID: 23190082
    [Abstract] [Full Text] [Related]

  • 8. A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals.
    Tishchenko O, Truhlar DG, Ceulemans A, Nguyen MT.
    J Am Chem Soc; 2008 Jun 04; 130(22):7000-10. PubMed ID: 18465862
    [Abstract] [Full Text] [Related]

  • 9. Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band Method.
    Mori T, Martínez TJ.
    J Chem Theory Comput; 2013 Feb 12; 9(2):1155-63. PubMed ID: 26588758
    [Abstract] [Full Text] [Related]

  • 10. Beyond the van der Lugt/Oosterhoff model: when the conical intersection seam and the S1 minimum energy path do not cross.
    Nenov A, Kölle P, Robb MA, de Vivie-Riedle R.
    J Org Chem; 2010 Jan 01; 75(1):123-9. PubMed ID: 19954144
    [Abstract] [Full Text] [Related]

  • 11. On the extent and connectivity of conical intersection seams and the effects of three-state intersections.
    Coe JD, Ong MT, Levine BG, Martínez TJ.
    J Phys Chem A; 2008 Dec 11; 112(49):12559-67. PubMed ID: 19012385
    [Abstract] [Full Text] [Related]

  • 12. The curvature of the conical intersection seam: an approximate second-order analysis.
    Paterson MJ, Bearpark MJ, Robb MA, Blancafort L.
    J Chem Phys; 2004 Dec 15; 121(23):11562-71. PubMed ID: 15634121
    [Abstract] [Full Text] [Related]

  • 13. Efficient photochemical merocyanine-to-spiropyran ring closure mechanism through an extended conical intersection seam. A model CASSCF/CASPT2 study.
    Gómez I, Reguero M, Robb MA.
    J Phys Chem A; 2006 Mar 23; 110(11):3986-91. PubMed ID: 16539421
    [Abstract] [Full Text] [Related]

  • 14. Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method.
    Harabuchi Y, Maeda S, Taketsugu T, Minezawa N, Morokuma K.
    J Chem Theory Comput; 2013 Sep 10; 9(9):4116-23. PubMed ID: 26592404
    [Abstract] [Full Text] [Related]

  • 15. On the connectivity of seams of conical intersection: seam curvature.
    Yarkony DR.
    J Chem Phys; 2005 Nov 22; 123(20):204101. PubMed ID: 16351234
    [Abstract] [Full Text] [Related]

  • 16. Gradient Projection Method for Constraint Optimization and Relaxed Energy Paths on Conical Intersection Spaces and Potential Energy Surfaces.
    Dick B.
    J Chem Theory Comput; 2009 Jan 13; 5(1):116-25. PubMed ID: 26609825
    [Abstract] [Full Text] [Related]

  • 17. Crossing Electronic States in the Franck-Condon Zone of Carbon Dioxide: A Five-Fold Closed Seam of Conical and Glancing Intersections.
    Grebenshchikov SY, Borrelli R.
    J Phys Chem Lett; 2012 Nov 01; 3(21):3223-7. PubMed ID: 26296033
    [Abstract] [Full Text] [Related]

  • 18. Development of Parallel On-the-Fly Crystal Algorithm for Global Exploration of Conical Intersection Seam Space.
    Pandey A, Poirier B, Liang R.
    J Chem Theory Comput; 2024 Jun 11; 20(11):4778-4789. PubMed ID: 38775818
    [Abstract] [Full Text] [Related]

  • 19. Theoretical study on the photodissociation of methylamine involving S1, T1, and S0 states.
    Xiao H, Maeda S, Morokuma K.
    J Phys Chem A; 2013 Jul 18; 117(28):5757-64. PubMed ID: 23789818
    [Abstract] [Full Text] [Related]

  • 20. Seams of conical intersections relevant to the quenching of OH(A(2)Σ(+)) by collisions with H2.
    Dillon J, Yarkony DR.
    J Phys Chem A; 2013 Aug 15; 117(32):7344-55. PubMed ID: 23600519
    [Abstract] [Full Text] [Related]

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