Search Results - "TDDFT"

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  1. 1
    Quantum chemical calculations of X-ray emission spectroscopy

    Quantum chemical calculations of X-ray emission spectroscopy by Wadey, J.D., Besley, Nicholas A.

    Published 2014
    Subjects: “…TDDFT…”
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  2. 2
    The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes

    The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spe... by Roper, Ian P.E., Besley, Nicholas A.

    Published 2016
    Subjects: “…TDDFT…”
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  3. 3
    Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

    Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems by Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.

    Published 2018
    Subjects: “…TDDFT; large systems; restricted subspace approximation…”
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  4. 4
    Quantum chemical calculations of tryptophan→heme electron and excitation energy transfer rates in myoglobin

    Quantum chemical calculations of tryptophan→heme electron and excitation energy transfer rates in myoglobin by Suess, Christian J., Hirst, Jonathan D., Besley, Nicholas A.

    Published 2017
    Subjects: Get full text

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