Keyphrases
2-Methylfuran
100%
C-O Bond Activation
94%
Hydrodeoxygenation
93%
Density Functional Theory
80%
C-O Bond
75%
Density Functional Calculations
65%
Oxygen Vacancy
58%
Biomass Materials
58%
Molecular Mechanics
58%
Quantum Mechanics
58%
Furanics
53%
Scaling Relationship
48%
Ring Opening
48%
Furfuryl Alcohol
48%
Metal Oxide Catalyst
38%
Rutile
38%
Noble Metal Catalyst
38%
Furfural
38%
Mechanistic Studies
38%
Mechanistic Insight
38%
Hydrogen Donor
38%
ReOx
38%
Selective Interaction
38%
Homogeneous Catalyst
36%
Quantum Mechanics-molecular Mechanics
34%
Bond Formation
34%
Adsorbate
33%
Methane Conversion
29%
Bond-order Potentials
29%
Adsorption Model
29%
Parameter-free
29%
Correlated Electrons
29%
Energy Minimum
29%
Localized Orbitals
29%
Bond Breaking
29%
Analysis Application
29%
Tight-binding
29%
Generalized Gradient Approximation
29%
5-dicarboxylic Acid
29%
Bimolecular
29%
Mars-van Krevelen
29%
Electrochemical Recycling
29%
Spin multiplicity
29%
Uncertainty Quantification
29%
Langmuir
29%
Tight-binding Potential
29%
Semi-empirical Tight-binding
29%
Many-electron Atom
29%
Mathematical Form
29%
Nonparametric
29%
Chemistry
Hydrodeoxygenation
77%
Metal Oxide
72%
Density Functional Theory
72%
Density Functional Theory
59%
2-Methylfuran
58%
Hydrogenolysis
58%
Lewis Acid
58%
Molecular Mechanic
58%
Quantum Theory
58%
formation
55%
Oxygen Vacancy
53%
Ring Opening Reaction
43%
2,5-Dimethylfuran
43%
Hydrogenation
43%
Furfural
43%
Metal Catalyst
38%
Mechanistic Study
38%
Noble Metal
38%
Homogeneous Catalyst
33%
Energetics
33%
Methanol
33%
microkinetic modeling
33%
Ferrocene
33%
Electrostatic Force
32%
First Principle
31%
Ruthenium
29%
Furfuryl Alcohol
29%
State-of-Charge
29%
Vibrational Frequency
29%
Adipic Acid
29%
Cresol
29%
5-Hydroxymethylfurfural
29%
Tetrahydrofuran
29%
Dicarboxylic Acid
29%
Titanium Dioxide
29%
Titanium
29%
Transition Metal
29%
Glutamic Acid
29%
epoxidation
29%
Halogen
29%
Nanocrystalline Material
29%
Carbonylation
29%
Electronic State
29%
Chirality
29%
stability
23%
Kinetic Study
21%
X Ray Absorption Spectroscopy
21%
Donor
19%
electrode
19%
Equilibrium Constant
16%