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