Keyphrases
DFT Calculations
37%
Computational Study
36%
Artificial Metalloenzymes
36%
Catalytic Activity
31%
Interstellar Medium
31%
Methanol
30%
Gas Phase
30%
Water Ice
30%
Regioselectivity
27%
Adsorption
24%
Cu(II)
24%
Binding Energy
23%
Reaction Mechanism
23%
Water Molecule
23%
Protein-protein Docking
22%
Active Sites
21%
Computational Chemistry
20%
Vanadium
20%
Computational Approach
20%
Alkenes
19%
DFT Study
19%
Formamide
19%
Interstellar Grains
18%
Molecular Dynamics Simulation
18%
Interstellar Complex Organic Molecules (iCOMs)
18%
Silylenes
17%
Silicate
17%
Enantioselectivity
17%
Quantum Chemistry
17%
Interstellar Ice
17%
Amino Acids
17%
Energy Barrier
17%
Forsterite
17%
Hydrogen Bonds (H-bonds)
17%
Binding Mode
16%
Room Temperature
16%
Molecular Modeling
16%
Ice Mantle
15%
Chemical Reaction
15%
Meteors
15%
Proton Transfer
15%
Density Functional Theory
14%
Dust Grains
14%
Amino
14%
Quantum Mechanical
14%
QM-MM
14%
Lysozyme
14%
Complex Organic Molecules
14%
Ice Surface
14%
Fireball
14%
Glycine
13%
Anatase Surface
13%
Quantum Chemical Calculations
13%
Protostars
13%
Metallocage
13%
TiO2(101)
13%
ALOX15
13%
Cyclobutane
13%
Amyloid Fibrils
13%
IrO2
13%
Self-assembly
12%
Grain Surface
12%
Metal Complexes
12%
Molecular Dynamics
12%
Silica
12%
Icy Surfaces
12%
Shock
12%
Isomerization
11%
Electronic Structure
11%
Metal Binding
11%
Nanoparticles
11%
Density Functional Calculations
11%
Acetaldehyde
11%
Oxygen Evolution Reaction
11%
Metal Binding Site
11%
Au(I) Complex
11%
Carbon Dioxide
11%
Alkyl
11%
Mechanistic Insight
11%
Alkynes
11%
Hydrogen Peroxide
11%
Electrospray Ionization Mass Spectrometry
11%
Ab Initio Molecular Dynamics
11%
Well-defined
11%
Quantum Chemical Simulation
10%
Copper(II)
10%
Alzheimer's Disease
10%
Hydrolases
10%
Proton
10%
Chelates
10%
Olefins
10%
Metallodrugs
10%
Iridium
10%
Metal Ions
10%
Mechanistic Studies
10%
Alkylidene
9%
Silica Support
9%
Silanones
9%
RuO2
9%
Preorganization
9%
Chemistry
formation
100%
Density Functional Theory
53%
Density Functional Theory
49%
Alkene
41%
Metalloenzyme
39%
stability
30%
Cofactor
30%
Catalyst Activity
30%
Energy Barrier
28%
Chemistry
27%
electronics
26%
Molecular Dynamics
25%
Regioselectivity
24%
Vanadium
23%
Donor
22%
Hydrogen Bond
21%
Amino Acid
21%
Molecular dynamics simulation
21%
Ice
21%
EPR Spectroscopy
20%
Computational Chemistry
19%
Isomerization
18%
Catalysis
18%
Molecular Model
18%
Hydrogenation
17%
Binding Site
16%
Deoxyribonucleic Acid
16%
Titanium Dioxide
16%
Ambient Reaction Temperature
16%
Nanoparticle
15%
Organic Molecule
15%
Gibbs Free Energy
15%
Hydrogen
15%
Methanol
15%
Carbene
14%
Proton Transfer
13%
Carbon Dioxide
13%
Electronic State
13%
Cyclobutane
13%
Silicon Dioxide
13%
Alkyne
13%
Iridium
13%
Coordination Compound
12%
Lewis Acid
12%
Lipoxygenases
12%
Metallocene
12%
Electrospray Ionization Mass Spectroscopy
11%
Ylide
11%
Reductive Elimination Reaction
11%
N-Heterocyclic Carbene
10%
Mechanistic Study
10%
olefin metathesis
10%
Base
10%
Absorption Spectra
10%
Energetics
10%
Transfer Reaction
10%
Purity
9%
Photoswitch
9%
First Principle
9%
RNA
9%
Azobenzene
9%
Molecular Mechanic
9%
Spectroscopy
9%
Electric Field
8%
Surface Reaction
8%
Allene
8%
Stereochemistry
8%
Carboxamide
8%
Halide
8%
Imine
8%
Metal Ion
8%
Catalyst Property
8%
Rhodium
8%
Kd
8%
Nucleophile
8%
dimer
8%
Silane
8%
catalytic selectivity
8%
Coordination Sphere
8%
NMR Spectroscopy
8%
Ruthenium
7%
Bipyridine
7%
Reactive Oxygen Species
7%
Steric Hindrance
7%
Electrophile
7%
Benzene
7%
Binding Energy
7%
Hydroamination
7%
hydroxylation
7%
Tetrahydrofuran
7%
Chromophore
6%
Metathesis Reaction
6%
Quantum Chemical Calculations
6%
Formamide
6%
Potential Energy Surface
6%
Aqueous Solution
6%
Solution
6%
Electron Density
6%
Elimination Reaction
6%
Amyloid Fibril
6%