Chemistry
Proton Transfer
100%
Hydrogen
79%
Electronic State
65%
Transition State
52%
Potential Energy Surface
52%
Transition State Theory
49%
Rate Constant
49%
Excited State
46%
Hydrogen Bond
44%
formation
39%
Lipoxygenases
38%
Energy Barrier
38%
electronics
37%
Density Functional Theory
36%
Electron Transport
29%
Kinetic Isotope Effect
26%
Transfer Reaction
26%
Monte Carlo Method
25%
Excited Singlet State
25%
Transfer Process
24%
Carbene
24%
Ground State
24%
Dihydrogen
23%
Arachidonic Acid
23%
Ethylene
23%
Potential Energy
22%
Chromophore
20%
Solvation
19%
Green Fluorescent Protein
19%
Free Energy
18%
Configuration Interaction
18%
Molecular dynamics simulation
17%
Isotope Effect
17%
Excited Electronic State
16%
Molecular Dynamics
16%
Quantum Dynamics
16%
Tautomer
15%
Hydrogen Atom
15%
DFT-B3LYP Calculation
14%
Photochemical Reaction
14%
Ab Initio Calculation
14%
Donor
14%
Pair-Base
13%
Absorption Spectra
13%
Dimethyl Sulfide
13%
Molecular Mechanic
12%
Methane
12%
Time-Dependent Density Functional Theory
12%
Linoleic Acid
12%
dimer
11%
Keyphrases
QM-MM
56%
Potential Energy Surface
53%
Proton Transfer
52%
Transition State
52%
Canonical Variational Transition State Theory
42%
Hydrogen Bonds (H-bonds)
39%
Arachidonic Acid
35%
Hydrogen Abstraction
34%
Tunneling
34%
Energy Barrier
32%
Reaction Pathway
30%
Singlet
28%
Proton
28%
Kinetic Isotope Effect
28%
15-lipoxygenase (15-LOX)
27%
Electronic States
26%
Active Sites
26%
Ab Initio Study
26%
Anions
25%
Intramolecular Proton Transfer
25%
Temperature Effect
25%
Molecular Dynamics Simulation
24%
Ethylene
24%
Electron Transfer Reaction
24%
Dynamic Study
23%
Singlet Excited State
23%
Gas Phase
22%
Excited States
22%
Water Molecule
22%
Proton Transfer Reaction
22%
Electronic Structure
21%
Monte Carlo Simulation
20%
Chromophore
20%
Time-dependent Density Functional Theory
19%
Excited Electronic States
19%
Retaining Glycosyltransferases
18%
Green Fluorescent Protein
18%
Proton Transfer Mechanism
18%
Molecular Dynamics
18%
Dihydrogen
17%
Linoleic Acid
17%
Reaction Mechanism
17%
Quantum Mechanics-molecular Mechanics
17%
Configuration Interaction
17%
Double Proton Transfer
17%
Variational
17%
Protein Kinase
16%
Multidimensional Tunneling
16%
Lipoxygenase
16%
ALOX15
15%
