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Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 110, 2012 - Issue 19-20: Special Issue in Honour of Peter R. Taylor

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The extended S₁/S₀ conical intersection seam for the photochemical 2 + 2 cycloaddition of two ethylene molecules

Juan J. Serrano-Pérez Department of Chemistry, Imperial College London, South Kensington Campus, London SW7 2AZ, UK

Michael J. Bearpark Department of Chemistry, Imperial College London, South Kensington Campus, London SW7 2AZ, UK

Michael A. Robb Department of Chemistry, Imperial College London, South Kensington Campus, London SW7 2AZ, UKCorrespondence[email protected]

Pages 2493-2501 | Received 06 Apr 2012, Accepted 25 May 2012, Published online: 27 Jun 2012

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https://doi.org/10.1080/00268976.2012.698757

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Mikhail F. Budyka. (2023) Density functional theory study of the styrylbenzoquinoline dyad and the related dibenzoquinolylcyclobutane formed in the [2 + 2] photocycloaddition reaction. International Journal of Quantum Chemistry 124:1.
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Juliana Cuéllar-Zuquin, Ana Julieta Pepino, Ignacio Fdez. Galván, Ivan Rivalta, Francesco Aquilante, Marco Garavelli, Roland Lindh & Javier Segarra-Martí. (2023) Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size. Journal of Chemical Theory and Computation 19:22, pages 8258-8272.
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Cristian Guerra, Leandro Ayarde‐Henríquez, Eduardo Chamorro & Adolfo Ensuncho. (2023) Uncovering Triradicaloid Structures in S 1 Benzene Photochemistry** . ChemPhotoChem 7:5.
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Cristian Guerra, Leandro Ayarde‐Henríquez, Mario Duque‐Noreña & Eduardo Chamorro. (2022) Photochemically Induced 1,3‐Butadiene Ring‐Closure from the Topological Analysis of the Electron Localization Function Viewpoint. ChemPhysChem 23:16.
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Cristian Guerra, Leandro Ayarde-Henríquez, Mario Duque-Noreña & Eduardo Chamorro. (2021) On Electron Pair Rearrangements in Photochemical Reactions: 1,3-Cyclohexadiene Ring Opening. The Journal of Physical Chemistry A 126:3, pages 395-405.
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Cristian Guerra, Leandro Ayarde-Henríquez, Mario Duque-Noreña, Carlos Cárdenas, Patricia Pérez & Eduardo Chamorro. (2021) On the nature of bonding in the photochemical addition of two ethylenes: C–C bond formation in the excited state?. Physical Chemistry Chemical Physics 23:36, pages 20598-20606.
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Kazuo Takatsuka & Yasuki Arasaki. (2021) An orbital picture extracted from correlated electronic wavefunctions and application to forbidden reactions: 70 years of the frontier orbital theory. The Journal of Chemical Physics 155:6, pages 064104.
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Barbara Marchetti, Tolga N. V. Karsili & Michael N. R. Ashfold. (2019) Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry . Physical Chemistry Chemical Physics 21:26, pages 14418-14428.
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Eva Muchová, Michal Bezek, Jiří Suchan, Radek Cibulka & Petr Slavíček. (2018) Molecular dynamics and metadynamics simulations of [2 + 2] photocycloaddition. International Journal of Quantum Chemistry 118:10, pages e25534.
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Yu Harabuchi, Tetsuya Taketsugu & Satoshi Maeda. (2017) Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries. Chemical Physics Letters 674, pages 141-145.
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Lluís Blancafort. (2014) Photochemistry and Photophysics at Extended Seams of Conical Intersection. ChemPhysChem 15:15, pages 3166-3181.
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Michael A. Robb. 2014. 189 228 .

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The extended S₁/S₀ conical intersection seam for the photochemical 2 + 2 cycloaddition of two ethylene molecules

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The extended S1/S0 conical intersection seam for the photochemical 2 + 2 cycloaddition of two ethylene molecules

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The extended S₁/S₀ conical intersection seam for the photochemical 2 + 2 cycloaddition of two ethylene molecules