BrainChildren Chemistry
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BrainChildren Chemistry
Reaction Mechanisms
Stepwise Processes
Transition States
Quantum Mechanical Calculations
DFT calculations
Functional Approximations
Local Density Approximation (LDA)
Generalized Gradient Approximation (GGA)
Hybrid Functionals
Parents
Density Functional Theory (DFT)
Development of new functionals
Developments in Exchange-Correlation
DFT
Function
Functional development
Functionals
Functionals Catalog
Generalized gradient approximation
Generalized Gradient Approximation (GGA)
Gradient-Corrected Functionals
Hybrid
Parallelization Strategies
Children
B3LYP
B3LYP Functional
CompChem.05.07 Density Functional Theory: Adiabatic Connection and Hybrid Functionals
HSE06
Non-adiabatic Dynamics
Non-local functionals (meta-GGA, hybrids)
PBE0
PBE0 Functional
Screened Exchange