Chemistry
Density Functional Theory
100%
Density Functional Theory
73%
formation
62%
Molecular Mechanic
44%
Palladium
41%
Transition State
37%
Alkene
36%
Dihydrogen
32%
Base
31%
Oxidative Addition
30%
Hydrogen
29%
Reductive Elimination Reaction
27%
Hydrogen Bond
26%
Transition Metal
26%
Transmetalation
26%
Enantioselectivity
25%
Alkyne
25%
DFT-B3LYP Calculation
24%
Tris
23%
stability
22%
catalytic cycle
22%
Suzuki Reaction
21%
Borate
21%
Coordination Compound
21%
Silver
21%
Carbene
20%
Halide
20%
Steric Effect
20%
electronics
20%
Carbon Dioxide
20%
Energy Barrier
16%
Ab Initio Calculation
15%
Diazo Compound
15%
Imine
14%
Osmium
13%
Arylation
13%
Molecular Orbital
12%
Carboxamide
12%
amination
12%
Mechanistic Study
12%
Møller-Plesset Perturbation Theory
12%
X-Ray Diffraction
12%
Azide
11%
Styrene
11%
Proton Transfer
11%
Dioxygen
11%
Electron Transport
11%
Benzene
10%
Enyne
10%
Hydrogen Atom
10%
Keyphrases
Computational Study
67%
DFT Calculations
52%
Transition State
35%
Oxidative Addition
30%
Reaction Mechanism
27%
Enantioselectivity
25%
Transmetalation
24%
DFT Study
24%
Geometry Optimization
23%
Catalytic Cycle
23%
Agostic
23%
Density Functional Theory
22%
QM-MM
22%
Reductive Elimination
22%
Steric Effect
21%
Quantum Mechanics-molecular Mechanics
21%
Transition Metal Complexes
21%
C-H Bond
20%
Phosphine
20%
Dihydrogen
20%
Computational Characterization
19%
B3LYP
18%
Alkynes
18%
Regioselectivity
17%
Molecular Mechanics
17%
Molecular Mechanics Method
16%
Suzuki-Miyaura Coupling
16%
Mechanistic Studies
16%
Palladium
16%
PPh3
15%
Alkenes
15%
Copper-catalyzed
15%
Amines
15%
Palladium Catalysis
14%
Metal Center
14%
Diazo Compounds
14%
Aryl Halides
13%
Dihydrogen Complexes
13%
Pd-catalyzed
13%
ONIOM
13%
Stereoselectivity
12%
Agostic Interactions
12%
Reaction Pathway
12%
Hydrogen Bonds (H-bonds)
12%
Hybrid Quantum
11%
Arenes
11%
Molecular Orbital
11%
Co. KGaA
11%
SiH3
11%
Osh3
11%
