Keyphrases
First-principles
100%
Hydrocarbons
100%
Active Sites
100%
Hydrogenation
100%
PtRu
100%
Vinyl Acetate Synthesis
100%
Proton Transfer Reaction
50%
Solution Phase
50%
Atomistic Simulation
50%
Structure Sensitivity
50%
Changes in Structures
50%
Low Energy
50%
Bifunctional
50%
Water Solution
50%
New Paths
50%
Ensemble Size
50%
Heterotic
50%
Surface Coverage
50%
Dehydrogenation
50%
Surface Composition
50%
Hydroxyl
50%
Metal Atoms
50%
Weakly Bound
50%
Large Ensemble
50%
Product-specific
50%
Product Formation
50%
AuPd Alloy
50%
Structure Composition
50%
Kinetic Monte Carlo
50%
Metal-catalyzed Reactions
50%
Heterogeneous Catalytic Reactions
50%
Homogeneous Systems
50%
Simulation Scheme
50%
3D Atomic Structure
50%
Ethane Hydrogenolysis
50%
Active Reaction
50%
Quantum Chemical Methods
50%
Reaction Environment
50%
Active Site Environment
50%
Ab Initio MD Simulation
50%
Chemistry
First Principle
100%
Statistical Ensemble
100%
Vinyl Acetate
66%
Hydrogenation
66%
Metal Atom
33%
Proton Transfer
33%
Transfer Reaction
33%
Monte Carlo Method
33%
Hydroxyl
33%
Hydrogenolysis
33%
Dehydrogenation
33%
Atomistic Simulation
33%
Hydrogen
33%
Chemical Method
33%
Catalytic Reaction
33%
Molecular dynamics simulation
33%
formation
33%
Surface Structure
33%
Gold Alloy
33%
Material Science
Hydrogenation
100%
Surface (Surface Science)
100%
Structure (Composition)
50%
Dehydrogenation
50%
Atomic Structure
50%
Surface Structure
50%
Chemical Processing
50%
Gold Alloy
50%
Biochemistry, Genetics and Molecular Biology
Active Site
100%
Solution and Solubility
100%
Hydrogenation
66%
Facilitated Diffusion
33%
Proton Transport
33%
Dehydrogenation
33%
Hydrogenolysis
33%
Chemical Engineering
Hydrogenation
100%
Dehydrogenation
50%
Hydrogenolysis
50%
Heterogeneous Catalytic Reactions
50%