The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO-MD simulations.
Katerina FatkováRadim CajzlJaroslav V. BurdaPublished in: J. Comput. Chem. (2023)
Keyphrases
- molecular dynamics
- discrete fourier transform
- numerical simulations
- graph cuts
- markov random field
- frequency domain
- life span
- higher order
- energy consumption
- fourier transform
- energy minimization
- state variables
- sensor networks
- image processing
- initial state
- simulation environment
- simulation model
- image segmentation
- linear prediction
- reinforcement learning
- protein structure prediction
- data gathering
- information systems
- real time