An information-theoretic DII framework extracts low-dimensional nuclear modes governing conical intersection access and non-radiative decay from high-dimensional nonadiabatic dynamics simulations across multiple molecular systems.
Why Computational Photochemistry Is Challenging and Will Probably Remain So: A Quantum Chemist’s Perspective , ISSN=
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Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.
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Machine learning the non-radiative decay modes in photochemical processes
An information-theoretic DII framework extracts low-dimensional nuclear modes governing conical intersection access and non-radiative decay from high-dimensional nonadiabatic dynamics simulations across multiple molecular systems.
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Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectives
Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.