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  1. 1
    Coherent Excitation of the CH Stretching Vibrations in C2H4 + The Role of the Derivative Coupling Studied by the Quantum Ehrenfest Method

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  2. 2
    Accelerating wavepacket propagation with machine learning

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  3. 3
    Noncentrosymmetric Triangular Magnet CaMnTeO6 Strong Quantum Fluctuations and Role of s0 versus s2 Electronic States in Competing Exchange Interactions

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  4. 4
    Excited-state intramolecular proton transfer driven by conical intersection in hydroxychromones

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  5. 5
    An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H2 + HS → H2 S + H reaction
    par Xu, Xin
    Publié dans: Journal of computational chemistry (2019)

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  6. 6
    Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H2

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  7. 7
    A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations
    par Yu, Tao
    Publié dans: Journal of computational chemistry (2019)

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  8. 8
    Nonadiabatic scattering of NO off Au3 clusters A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions

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  9. 9
    Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction A view from single-configuration adiabatic born-huang representation

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  10. 10
    How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate

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  11. 11
    Accurate potential energy surfaces for hydrogen abstraction reactions A benchmark study on the XYG3 doubly hybrid density functional

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  12. 12
    Code interoperability and standard data formats in quantum chemistry and quantum dynamics The Q5/D5Cost data model

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