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RESEARCH PAPER · Molecules · 2023

Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations

Wen‐Kai Chen, Shengrui Wang, Xiangyang Liu, Wei‐Hai Fang, Ganglong Cui

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7 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning ImplementationsOriginalMachine Learning Framework for Modeling Exciton Polaritons in Molecular Materials9A Local Diabatisation Method for Two-State Adiabatic Conical Intersections7Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures5Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings7Excited-State Wave Functions and Energies Predicted by Machine Learning Based on Graph Neural Networks6Site-selective deuteration modulates vibronic coupling and excited-state dynamics in deep-blue thermally activated delayed fluorescence emitters0Rapid Prediction of Hot-Carrier Relaxation by Learning of Nonadiabatic Hamiltonians with Graph Neural Networks6

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  1. Machine Learning Framework for Modeling Exciton Polaritons in Molecular Materials

    Journal of Chemical Theory and Computation · 2024-01-03

    Xinyang Li, Nicholas Lubbers, Sergei Tretiak, Kipton M. Barros, Yu Zhang

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  2. A Local Diabatisation Method for Two-State Adiabatic Conical Intersections

    Journal of Chemical Theory and Computation · 2024-01-04

    Eva Vandaele, Momir Mališ, Sandra Luber

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  3. Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures

    The Journal of Physical Chemistry C · 2024-02-01

    Rosendo Valero, Ángel Morales‐García, Francesc Illas

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  4. Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings

    Journal of Chemical Theory and Computation · 2024-06-18

    Juan Sanz Garcı́a, Rosa Maskri, Alexander O. Mitrushchenkov, Loïc Joubert-Doriol

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  5. Excited-State Wave Functions and Energies Predicted by Machine Learning Based on Graph Neural Networks

    Journal of Chemical Theory and Computation · 2025-09-04

    Xiang‐Yang Liu, Dongyi Xiao, Wei‐Hai Fang, Ganglong Cui

    Read original paper ↗ ·

  6. Site-selective deuteration modulates vibronic coupling and excited-state dynamics in deep-blue thermally activated delayed fluorescence emitters

    Journal of Materials Chemistry C · 2026-01-01

    Yihan Chu, Cong Zhang, Xiao‐Chun Hang

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  7. Rapid Prediction of Hot-Carrier Relaxation by Learning of Nonadiabatic Hamiltonians with Graph Neural Networks

    Journal of Chemical Theory and Computation · 2026-02-27

    Kong Meng, Haoran Lu, Xuhui Xu, Oleg V. Prezhdo, Run Long

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