Chemistry
Quantum Chemistry
100%
Coordination Compound
100%
Transition Element
100%
Hydride
75%
Density Functional Theory
50%
Procedure
50%
Reactivity
25%
Environment
25%
Density
25%
Thermochemistry
25%
Energetics
25%
Catalyst
25%
Ligand
25%
INIS
prediction
100%
chemistry
100%
transition metals
100%
data
100%
hydrides
37%
geometry
25%
machine learning
25%
accuracy
25%
power
12%
screening
12%
density functional method
12%
datasets
12%
least square fit
12%
reactivity
12%
hybrids
12%
ligands
12%
catalysts
12%
environment
12%
Keyphrases
GFN2-xTB
100%
Rapid Prediction
100%
Semi-empirical Quantum Mechanics
100%
Augmented Approach
100%
High-throughput Calculations
20%
Reactivity Descriptors
20%
Thermochemical Properties
20%
Transition Metal-based Catalysts
20%
PBE0 Functional
20%
Ligand Environment
20%
High-throughput Computational Screening
20%