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156 related items for PubMed ID: 33645221

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  • 4. Two-state diabatic potential energy surfaces of ClH2 based on nonadiabatic couplings with neural networks.
    Yin Z, Guan Y, Fu B, Zhang DH.
    Phys Chem Chem Phys; 2019 Sep 18; 21(36):20372-20383. PubMed ID: 31498342
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  • 6. A diabatization method based upon integrating the diabatic potential gradient difference.
    Li F, Liu X, Ma H, Bian W.
    Phys Chem Chem Phys; 2024 Jun 12; 26(23):16477-16487. PubMed ID: 38656815
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  • 7. Exclusive Neural Network Representation of the Quasi-Diabatic Hamiltonians Including Conical Intersections.
    Hong Y, Yin Z, Guan Y, Zhang Z, Fu B, Zhang DH.
    J Phys Chem Lett; 2020 Sep 17; 11(18):7552-7558. PubMed ID: 32835486
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  • 8. Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,21A and 13A states of NH3 using neural networks.
    Wang Y, Guan Y, Guo H, Yarkony DR.
    J Chem Phys; 2021 Mar 07; 154(9):094121. PubMed ID: 33685133
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  • 9. Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A' states of LiFH.
    Guan Y, Zhang DH, Guo H, Yarkony DR.
    Phys Chem Chem Phys; 2019 Jul 14; 21(26):14205-14213. PubMed ID: 30523350
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  • 10. Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: an algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data.
    Zhu X, Yarkony DR.
    J Chem Phys; 2010 Mar 14; 132(10):104101. PubMed ID: 20232941
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  • 11. Accurate Neural Network Representation of the Ab Initio Determined Spin-Orbit Interaction in the Diabatic Representation Including the Effects of Conical Intersections.
    Guan Y, Yarkony DR.
    J Phys Chem Lett; 2020 Mar 05; 11(5):1848-1858. PubMed ID: 32062966
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  • 12. Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin-orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH3(A) leading to the NH(X3Σ-, a1Δ) + H2 channel.
    Wang Y, Guo H, Yarkony DR.
    Phys Chem Chem Phys; 2022 Jun 22; 24(24):15060-15067. PubMed ID: 35696936
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  • 13. A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.
    Valero R, Truhlar DG.
    J Phys Chem A; 2007 Sep 06; 111(35):8536-51. PubMed ID: 17691756
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  • 14. Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol.
    Zhang L, Truhlar DG, Sun S.
    J Chem Phys; 2019 Oct 21; 151(15):154306. PubMed ID: 31640376
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  • 15. Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method.
    Papas BN, Schuurman MS, Yarkony DR.
    J Chem Phys; 2008 Sep 28; 129(12):124104. PubMed ID: 19045003
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  • 16. Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems.
    Williams DMG, Eisfeld W.
    J Phys Chem A; 2020 Sep 17; 124(37):7608-7621. PubMed ID: 32786968
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  • 17. Accurate diabatization based on combined-hyperbolic-inverse-power-representation: 1,2 2A' states of BeH2.
    Guan Y, Chen Q, Varandas AJC.
    J Chem Phys; 2024 Apr 21; 160(15):. PubMed ID: 38624109
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  • 18. Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O2 ↔ HO + O Reaction.
    Wang J, An F, Chen J, Hu X, Guo H, Xie D.
    J Chem Theory Comput; 2023 May 23; 19(10):2929-2938. PubMed ID: 37161259
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  • 19. Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach.
    Zhang Y, Wang W, Lasorne B, Su P, Wu W.
    J Phys Chem Lett; 2021 Feb 25; 12(7):1885-1892. PubMed ID: 33587630
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  • 20. Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces.
    Grebenshchikov SY.
    J Chem Phys; 2013 Jun 14; 138(22):224106. PubMed ID: 23781782
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