Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules.
Feven Alemu KorsayeAurélien de la LandeIlaria CiofiniPublished in: J. Comput. Chem. (2022)
Keyphrases
- real time
- computational model
- formal model
- computational models
- probabilistic model
- theoretical foundation
- experimental data
- statistical model
- theoretical framework
- neural network
- mathematical framework
- mathematical model
- em algorithm
- probability distribution
- high level
- clustering algorithm
- web services
- input data
- management system
- cost function
- control system
- prior knowledge
- data structure
- objective function
- arbitrary shape