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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 117, 2019 - Issue 9-12: Dieter Cremer Memorial Issue
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Dieter Cremer Memorial

Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method

Michael FilatovDepartment of Chemistry, School of Natural Sciences, Ulsan National Institute of Science and Technology (UNIST), Ulsan, KoreaCorrespondence[email protected]
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Seung Kyu MinDepartment of Chemistry, School of Natural Sciences, Ulsan National Institute of Science and Technology (UNIST), Ulsan, KoreaView further author information
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Kwang S. KimDepartment of Chemistry, School of Natural Sciences, Ulsan National Institute of Science and Technology (UNIST), Ulsan, KoreaView further author information
Pages 1128-1141 | Received 17 Jun 2018, Accepted 15 Aug 2018, Published online: 07 Sep 2018

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Edison Salazar & Shirin Faraji. (2020) Theoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-Flip time-Dependent density functional theory. Molecular Physics 118:19-20.
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Articles from other publishers (33)

In Seong Lee, Michael Filatov & Seung Kyu Min. (2024) Formulation of transition dipole gradients for non-adiabatic dynamics with polaritonic states. The Journal of Chemical Physics 160:15.
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Lea M. Ibele, Carlotta Pieroni, Francesco Talotta, Basile F.E. Curchod, David Lauvergnat & Federica Agostini. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry 188 211 .
Evaristo Villaseco Arribas, Patricia Vindel-Zandbergen, Saswata Roy & Neepa T. Maitra. (2023) Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics. Physical Chemistry Chemical Physics 25:38, pages 26380-26395.
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Evaristo Villaseco Arribas & Neepa T. Maitra. (2023) Energy-conserving coupled trajectory mixed quantum–classical dynamics. The Journal of Chemical Physics 158:16.
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Taro Sekikawa, Nariyuki Saito, Yutaro Kurimoto, Nobuhisa Ishii, Tomoya Mizuno, Teruto Kanai, Jiro Itatani, Kenichiro Saita & Tetsuya Taketsugu. (2023) Real-time observation of the Woodward–Hoffmann rule for 1,3-cyclohexadiene by femtosecond soft X-ray transient absorption. Physical Chemistry Chemical Physics 25:12, pages 8497-8506.
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Oksana Travnikova, Tomislav Piteša, Aurora Ponzi, Marin Sapunar, Richard James Squibb, Robert Richter, Paola Finetti, Michele Di Fraia, Alberto De Fanis, Nicola Mahne, Michele Manfredda, Vitali Zhaunerchyk, Tatiana Marchenko, Renaud Guillemin, Loic Journel, Kevin Charles Prince, Carlo Callegari, Marc Simon, Raimund Feifel, Piero Decleva, Nad̵a Došlić & Maria Novella Piancastelli. (2022) Photochemical Ring-Opening Reaction of 1,3-Cyclohexadiene: Identifying the True Reactive State. Journal of the American Chemical Society 144:48, pages 21878-21886.
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Linyao Zhang, Yinan Shu, Suman Bhaumik, Xiye Chen, Shaozeng Sun, Yudong Huang & Donald G. Truhlar. (2022) Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing. Journal of Chemical Theory and Computation.
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Evaristo Villaseco Arribas, Federica Agostini & Neepa T. Maitra. (2022) Exact Factorization Adventures: A Promising Approach for Non-Bound States. Molecules 27:13, pages 4002.
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Edison Salazar, Suzanne Reinink & Shirin Faraji. (2022) Providing theoretical insight into the role of symmetry in the photoisomerization mechanism of a non-symmetric dithienylethene photoswitch. Physical Chemistry Chemical Physics 24:19, pages 11592-11602.
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Francesco Talotta, David Lauvergnat & Federica Agostini. (2022) Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories. The Journal of Chemical Physics 156:18.
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Jong-Kwon Ha & Seung Kyu Min. (2022) Independent trajectory mixed quantum-classical approaches based on the exact factorization. The Journal of Chemical Physics 156:17.
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Patricia Vindel-Zandbergen, Spiridoula Matsika & Neepa T. Maitra. (2022) Exact-Factorization-Based Surface Hopping for Multistate Dynamics. The Journal of Physical Chemistry Letters 13:7, pages 1785-1790.
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Tae In Kim, Jong-Kwon Ha & Seung Kyu Min. (2022) Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD Package. Topics in Current Chemistry 380:1.
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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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Seunghoon Lee, Woojin Park, Hiroya Nakata, Michael Filatov & Cheol Ho Choi. (2021) Recent advances in ensemble density functional theory and linear response theory for strong correlation. Bulletin of the Korean Chemical Society 43:1, pages 17-34.
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Carlotta Pieroni & Federica Agostini. (2021) Nonadiabatic Dynamics with Coupled Trajectories. Journal of Chemical Theory and Computation 17:10, pages 5969-5991.
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In Seong Lee, Jong‐Kwon Ha, Daeho Han, Tae In Kim, Sung Wook Moon & Seung Kyu Min. (2021) PyUNIxMD : A Python‐based excited state molecular dynamics package . Journal of Computational Chemistry 42:24, pages 1755-1766.
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Federica Agostini & E. K. U. Gross. (2021) Ultrafast dynamics with the exact factorization. The European Physical Journal B 94:9.
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Spiridoula Matsika. (2021) Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections. Chemical Reviews 121:15, pages 9407-9449.
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Patricia Vindel-Zandbergen, Lea M. IbeleJong-Kwon Ha, Seung Kyu Min, Basile F. E. CurchodNeepa T. Maitra. (2021) Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics. Journal of Chemical Theory and Computation 17:7, pages 3852-3862.
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Shutaro Karashima, Alexander Humeniuk, Ryuta Uenishi, Takuya Horio, Manabu Kanno, Tetsuro Ohta, Junichi Nishitani, Roland Mitrić & Toshinori Suzuki. (2021) Ultrafast Ring-Opening Reaction of 1,3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State. Journal of the American Chemical Society 143:21, pages 8034-8045.
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Michael Filatov, Seunghoon Lee, Hiroya Nakata & Cheol-Ho Choi. (2021) Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method. International Journal of Molecular Sciences 22:8, pages 4276.
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Jong-Kwon Ha, Kicheol Kim & Seung Kyu Min. (2021) Machine Learning-Assisted Excited State Molecular Dynamics with the State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn–Sham Approach. Journal of Chemical Theory and Computation 17:2, pages 694-702.
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Phillip Martinez, Bart Rosenzweig, Norah M. Hoffmann, Lionel Lacombe & Neepa T. Maitra. (2021) Case studies of the time-dependent potential energy surface for dynamics in cavities. The Journal of Chemical Physics 154:1.
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Tim Gould. (2020) Approximately Self-Consistent Ensemble Density Functional Theory: Toward Inclusion of All Correlations. The Journal of Physical Chemistry Letters 11:22, pages 9907-9912.
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Sebastian Mai & Leticia González. (2020) Molecular Photochemistry: Recent Developments in Theory. Angewandte Chemie International Edition 59:39, pages 16832-16846.
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Sebastian Mai & Leticia González. (2020) Molekulare Photochemie: Moderne Entwicklungen in der theoretischen Chemie. Angewandte Chemie 132:39, pages 16976-16992.
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Michael Filatov, Seunghoon Lee, Hiroya Nakata & Cheol Ho Choi. (2020) Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory method. Physical Chemistry Chemical Physics 22:31, pages 17567-17573.
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Michael Filatov, Seunghoon Lee & Cheol Ho Choi. (2020) Computation of Molecular Ionization Energies Using an Ensemble Density Functional Theory Method. Journal of Chemical Theory and Computation 16:7, pages 4489-4504.
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Brendan Smith & Alexey V Akimov. (2020) Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications. Journal of Physics: Condensed Matter 32:7, pages 073001.
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Iakov Polyak, Lewis Hutton, Rachel Crespo-Otero, Mario Barbatti & Peter J. Knowles. (2019) Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. Journal of Chemical Theory and Computation 15:7, pages 3929-3940.
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Michael Filatov, Marco Paolino, Seung Kyu Min & Cheol Ho Choi. (2019) Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors. Chemical Communications 55:36, pages 5247-5250.
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Michael Filatov, Seung Kyu Min & Cheol Ho Choi. (2019) Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone. Physical Chemistry Chemical Physics 21:5, pages 2489-2498.
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