Keyphrases
Ab Initio Molecular Dynamics
10%
Acetaldehyde
11%
Active Sites
20%
Adsorption
23%
Alkenes
18%
Alkyl
10%
Alkylidene
9%
Alkynes
10%
ALOX15
12%
Alzheimer's Disease
10%
Amino
14%
Amino Acids
16%
Amyloid Fibrils
12%
Anatase Surface
13%
Artificial Metalloenzymes
35%
Au(I) Complex
10%
Binding Energy
22%
Binding Mode
16%
Carbon Dioxide
10%
Catalytic Activity
29%
Chelates
9%
Chemical Reaction
15%
Complex Organic Molecules
13%
Computational Approach
19%
Computational Chemistry
20%
Computational Study
35%
Copper(II)
10%
Cu(II)
23%
Cyclobutane
12%
Density Functional Calculations
11%
Density Functional Theory
14%
DFT Calculations
36%
DFT Study
18%
Dust Grains
14%
Electronic Structure
11%
Electrospray Ionization Mass Spectrometry
10%
Enantioselectivity
17%
Energy Barrier
16%
Fireball
13%
Formamide
18%
Forsterite
16%
Gas Phase
28%
Glycine
13%
Grain Surface
12%
Hydrogen Bonds (H-bonds)
16%
Hydrogen Peroxide
10%
Hydrolases
10%
Ice Mantle
15%
Ice Surface
13%
Icy Surfaces
11%
Interstellar Complex Organic Molecules (iCOMs)
17%
Interstellar Grains
18%
Interstellar Ice
17%
Interstellar Medium
29%
Iridium
9%
IrO2
12%
Isomerization
11%
Lysozyme
13%
Mechanistic Insight
10%
Mechanistic Studies
9%
Metal Binding
11%
Metal Binding Site
10%
Metal Complexes
12%
Metal Ions
9%
Metallocage
12%
Metallodrugs
9%
Meteors
14%
Methanol
29%
Molecular Dynamics
12%
Molecular Dynamics Simulation
17%
Molecular Modeling
15%
Nanoparticles
11%
Olefins
9%
Oxygen Evolution Reaction
11%
Preorganization
9%
Protein-protein Docking
21%
Proton
9%
Proton Transfer
14%
Protostars
12%
QM-MM
14%
Quantum Chemical Calculations
12%
Quantum Chemical Simulation
10%
Quantum Chemistry
17%
Quantum Mechanical
14%
Reaction Mechanism
22%
Regioselectivity
26%
Room Temperature
15%
RuO2
9%
Self-assembly
12%
Shock
11%
Silanones
9%
Silica
11%
Silica Support
9%
Silicate
17%
Silylenes
17%
TiO2(101)
12%
Vanadium
19%
Water Ice
28%
Water Molecule
22%
Well-defined
10%
Chemistry
Absorption Spectra
10%
Alkene
39%
Alkyne
12%
Allene
8%
Ambient Reaction Temperature
15%
Amino Acid
20%
Aqueous Solution
6%
Azobenzene
9%
Base
10%
Benzene
7%
Binding Energy
7%
Binding Site
16%
Bipyridine
7%
Carbene
13%
Carbon Dioxide
13%
Carboxamide
8%
Catalysis
17%
Catalyst Activity
28%
Catalyst Property
9%
catalytic selectivity
7%
Chemistry
32%
Chromophore
6%
Cofactor
28%
Computational Chemistry
18%
Coordination Compound
11%
Coordination Sphere
7%
Cyclobutane
12%
Density Functional Theory
53%
Density Functional Theory
48%
Deoxyribonucleic Acid
16%
dimer
7%
Donor
21%
Electric Field
8%
Electron Density
6%
Electronic State
12%
electronics
25%
Electrophile
7%
Electrospray Ionization Mass Spectroscopy
11%
Energetics
9%
Energy Barrier
27%
EPR Spectroscopy
19%
First Principle
9%
Formamide
6%
formation
100%
Gibbs Free Energy
14%
Halide
8%
Hydroamination
6%
Hydrogen
14%
Hydrogen Bond
20%
Hydrogenation
17%
hydroxylation
6%
Ice
20%
Imine
8%
Iridium
12%
Isomerization
17%
Kd
7%
Lewis Acid
11%
Lipoxygenases
11%
Mechanistic Study
10%
Metal Ion
8%
Metallocene
11%
Metalloenzyme
37%
Metathesis Reaction
6%
Methanol
14%
Molecular Dynamics
24%
Molecular dynamics simulation
20%
Molecular Mechanic
9%
Molecular Model
17%
Monolayers
7%
N-Heterocyclic Carbene
10%
Nanoparticle
15%
NMR Spectroscopy
7%
Nucleophile
7%
olefin metathesis
10%
Organic Molecule
16%
Phosphorus
9%
Photoswitch
9%
Potential Energy Surface
7%
Proton Transfer
13%
Purity
9%
Quantum Chemical Calculations
6%
Reactive Oxygen Species
7%
Reductive Elimination Reaction
10%
Regioselectivity
23%
Rhodium
7%
RNA
9%
Ruthenium
7%
Silane
7%
Silicon Dioxide
12%
Solution
6%
Spectroscopy
8%
stability
29%
Stereochemistry
8%
Steric Hindrance
7%
Surface Reaction
8%
Tetrahydrofuran
6%
Titanium Dioxide
15%
Transfer Reaction
9%
Vanadium
22%
Ylide
10%