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.
Lubich , author I
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
fields
physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
Tree tensor network states combined with DMRG allow accurate full-dimensional computations of thousands of vibrational eigenstates for molecules ranging from small benchmarks to 33-dimensional protonated water clusters.
citing papers explorer
-
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.
-
Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
Tree tensor network states combined with DMRG allow accurate full-dimensional computations of thousands of vibrational eigenstates for molecules ranging from small benchmarks to 33-dimensional protonated water clusters.