Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory.
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DOI: 10.1021/acs.jctc.0c00858
Abstract: The interplay of electronic excitations and structural changes in molecules impacts nonradiative decay and charge transfer in the excited state, thus influencing excited-state lifetimes and photocatalytic reaction rates in optoelectronic and energy devices. To capture… read more here.
Keywords: state; potential energy; excited state; energy surfaces ... See more keywords