BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
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NATPS applies time-reversible MASH dynamics within the transition path sampling framework to efficiently generate ensembles of nonadiabatic reactive trajectories on a model system of coupled potential energy surfaces.
A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.
Photoexcitation to the S1 state in fluoropyridine enhances N-site chemical shift sensitivity to ring vibrations through charge redistribution, unlike the F site.
Implements TDDFT-ris with density fitting and approximate Z-vector for fast excited-state gradients and nonadiabatic couplings in FSSH dynamics, claiming negligible errors and high efficiency for medium-sized systems.
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.
A perspective article surveying Floquet nonadiabatic dynamics methods and their applications to electron transfer, quantum transport, carrier dynamics, and multicolor engineering in light-driven systems.
citing papers explorer
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Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
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NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics
NATPS applies time-reversible MASH dynamics within the transition path sampling framework to efficiently generate ensembles of nonadiabatic reactive trajectories on a model system of coupled potential energy surfaces.
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Low-rank compression of two-electron reduced density matrices
A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.
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Photoinduced enhancement of chemical shift sensitivity to local vibrations
Photoexcitation to the S1 state in fluoropyridine enhances N-site chemical shift sensitivity to ring vibrations through charge redistribution, unlike the F site.
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TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
Implements TDDFT-ris with density fitting and approximate Z-vector for fast excited-state gradients and nonadiabatic couplings in FSSH dynamics, claiming negligible errors and high efficiency for medium-sized systems.
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Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.
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Floquet Nonadiabatic Dynamics for Light-Matter Interactions: Recent Advances and Emerging Opportunities
A perspective article surveying Floquet nonadiabatic dynamics methods and their applications to electron transfer, quantum transport, carrier dynamics, and multicolor engineering in light-driven systems.