Chemistry
formation
100%
DFT-B3LYP Calculation
85%
Metal Ion
58%
Density Functional Theory
56%
Radical Cation
47%
Proton Transfer
43%
Ground State
42%
stability
40%
Hydrogen
40%
Hydrogen Bond
37%
Binding Energy
36%
Guanine
34%
Energy Barrier
32%
Alkene
32%
Electronic State
30%
Density Functional Theory
28%
Cytosine
27%
Ammonia
26%
CCSD
26%
Nitrogen Dioxide
24%
Carbene
24%
Adsorption Energy
23%
Amino Acid
22%
Vibrational Frequency
22%
Amyloid Fibril
21%
Silicon Dioxide
20%
First Principle
20%
Pair-Base
20%
Catalyst Activity
20%
electronics
20%
Isomerization
18%
Donor
18%
Nucleobase
17%
Adenine
17%
Carbon Dioxide
15%
Transfer Process
15%
Carboxamide
15%
Coordination Sphere
15%
Ethylene
13%
Potential Energy Surface
13%
Chemistry
13%
Calculation Method
12%
Binding Site
12%
Deoxyribonucleic Acid
12%
Silanol
12%
Quantum Chemical Calculations
12%
Excited State
11%
protonation
11%
Nanoparticle
11%
Hydrogen Atom
11%
Keyphrases
B3LYP
67%
Glycine
64%
Radical Cation
49%
Cu2+
44%
Hydrogen Bonds (H-bonds)
43%
Cu +
42%
Adsorption
37%
Alzheimer's Disease
32%
Binding Energy
29%
Guanine
29%
Gas Phase
26%
Metal Cations
26%
Adsorption Energy
26%
Amyloid Fibrils
25%
CCSD(T)
25%
Silica Surface
25%
Computational Study
24%
Proton Transfer
24%
B3LYP Functional
23%
Zeolite
22%
Vibrational Frequencies
21%
Nucleobases
21%
Amino Acids
20%
Peptide Bond Formation
20%
Thioflavin T
20%
Proton Transfer Mechanism
20%
Water Molecule
20%
Protonation
18%
Proton
18%
Guanine-cytosine
18%
Low-lying States
17%
Density Functional Theory
17%
Energy Barrier
17%
Coordination Properties
17%
Catalytic Activity
16%
Carbenes
16%
Cytosine
16%
Hydrogen Peroxide
16%
Olefins
15%
Density Functional
15%
Density Functional Method
15%
Ab Initio Molecular Dynamics
15%
Metal Ions
15%
Computational Approach
15%
Triplet
15%
Coordination Modes
14%
Stable Structure
14%
Side Chain
14%
Ethylene
13%
Ab Initio Study
13%
