Chemistry
1H NMR Spectroscopy
16%
Ab Initio Calculation
14%
Acetonitrile
12%
Alkane
14%
Alkene
25%
Alkyne
15%
Ambient Reaction Temperature
20%
Amino Acid
12%
Aqueous Solution
18%
Base
17%
Benzyne
10%
Binding Energy
10%
Block Copolymer
40%
Bond Length
16%
Carbon Dioxide
15%
Carboxamide
16%
CASSCF Calculation
10%
Cation
30%
CCSD
11%
Chemistry
42%
Cobalt
12%
Copolymer
12%
Crystal Structure
34%
Density Functional Theory
100%
DFT-B3LYP Calculation
15%
Diels-Alder Reaction
14%
Dioxygen
15%
Dipole Moment
13%
Dissociation Energy
15%
Donor
26%
Electron Transfer
18%
Electron Transport
19%
Electronic State
62%
Energetics
22%
EPR Spectroscopy
20%
Ethyl
10%
Ethylene
18%
Excited State
31%
Gibbs Free Energy
29%
Ground State
37%
Halide
10%
Heme
14%
Heterocyclic Compound
10%
Hydrogen
42%
Hydrogen Atom
15%
Hydrogen Bonding
42%
Hydrogen Peroxide
11%
Hydrogenation
11%
Hydroxylation
10%
Ionic Liquid
17%
Iron Complex
11%
Isomerization
15%
Kinetic Isotope Effect
18%
k·p perturbation theory
20%
Lanthanoid Atom
10%
Liquid Film
10%
Metal Organic Framework
21%
Metallocene
10%
Methane
18%
Methanol
19%
Micelle
17%
Molecular Dynamics
18%
Molecular Mass
16%
Molecular Orbital
10%
Molecular Structure
17%
Monomer
20%
Monte Carlo Method
16%
Møller-Plesset Perturbation Theory
14%
Nanoparticle
12%
NMR Spectroscopy
28%
Phase Composition
18%
Phase Equilibria
10%
Poly(ethylene)
11%
Polymerization
18%
Potential Energy
14%
Potential Energy Surface
52%
Proton Transfer
12%
Purity
13%
Rate Constant
36%
Reaction Path
15%
Relaxation
10%
Reverse Phase Liquid Chromatography
10%
Ruthenium
12%
Silicon Dioxide
12%
Single Monomer Polymer
10%
Solvation
37%
Space Group
10%
Spectroscopy
14%
Spin State
11%
Statistical Ensemble
12%
Structure
65%
Transfer Reaction
13%
Transition Element
16%
Transition State
28%
Transition State Theory
32%
Tris
25%
UV/VIS Spectroscopy
19%
Vibrational Frequency
10%
Wave Function
21%
X-Ray Crystallography
14%
Keyphrases
Acetonitrile
20%
Active Sites
20%
Adsorption
13%
Alcohol
10%
Alkyl
11%
Alkynes
13%
Amines
16%
Amino
10%
Amino Acids
11%
Anions
40%
Aqueous Solution
21%
B3LYP
10%
Barrier Height
12%
Benzene
13%
Binding Energy
10%
Block Copolymer
38%
Block Polymer
13%
Bond Dissociation Energy
10%
Bond Length
13%
C-H Bond
11%
Canonical Variational Transition State Theory
25%
Capillary Electrophoresis
13%
Carbonyl
14%
Chemical Reaction
16%
Computational Study
12%
Copolymer
18%
Density Functional
26%
Density Functional Calculations
19%
Density Functional Theory
39%
Diblock Copolymer
21%
Diiron
13%
Dissociation
10%
Electronic Properties
10%
Electronic Structure
28%
Electronic Structure Calculations
11%
Ethylene
13%
Excited States
19%
Fe(II)
16%
Fe(III)
19%
Force Field
12%
Free Energy
11%
Gas Phase
29%
High Temperature
12%
Homopolymer
14%
Hydrogen Bonds (H-bonds)
29%
Hydrogen Peroxide
19%
In Situ
11%
Ionic Liquid
18%
Kinetic Isotope Effect
18%
Low Temperature
15%
Metal-organic Frameworks (MOFs)
37%
Methanol
17%
Methyl
23%
Molecular Dynamics Simulation
12%
Molecular Structure
15%
Monte Carlo Simulation
15%
Multi-configuration
16%
Nanoparticles
22%
Non-heme
16%
Non-heme Iron
14%
Order of Magnitude
12%
Pair Density Functional Theory
14%
Phase Behavior
11%
Phenyl
11%
Poly(ethylene oxide)
15%
Polyethylene
12%
Polylactide
19%
Polystyrene
34%
Potential Energy Surface
46%
Proton
14%
Pyridine
11%
Quantum Chemistry
11%
Quantum Mechanical
36%
Reaction Pathway
19%
Reaction Rate
13%
Reversed-phase HPLC
15%
Ring-opening Copolymerization (ROCOP)
13%
Room Temperature
18%
Rutile
15%
Self-assembly
12%
Semiclassical
12%
Side Chain
11%
Silica
12%
Small Molecules
11%
Small-angle X-ray Scattering
12%
Solid State
11%
Solute
28%
Solvation Free Energy
12%
Stationary Phase
11%
Structural Characterization
10%
Styrene
11%
Temperature Effect
17%
Transition State
24%
Triblock Copolymer
13%
Tris
16%
Tunneling
17%
UV-VIS Spectroscopy
11%
Wave Function
15%
X-ray Crystallography
15%
Zirconia
16%