Keyphrases
B3LYP
79%
Metal-organic Frameworks (MOFs)
72%
Heterofullerene
64%
Proton-coupled Electron Transfer
64%
Carbenes
61%
Electron Transfer Reaction
60%
Heteroatom
57%
Two Dimensional
45%
Triplet State
45%
Conductive Metal-organic Frameworks
44%
Water-induced
42%
Structural Transformation
42%
Silylenes
41%
Amino
41%
Electronic Properties
39%
Quantum Approach
39%
Cyclization
38%
Triplet
38%
Cyclopropanols
37%
Layered Metals
37%
Singlet State
37%
Thio
36%
Molecular Dynamics Simulation
36%
Open Metal Sites
36%
Unsaturation
35%
Ring Polymer
34%
Isodesmic Reactions
34%
Aminooxy
33%
Singlet
33%
Highly Doped
32%
Liouville
32%
Surface Hopping
31%
Structural Properties
30%
Nuclear Quantum Effects
28%
Alkyl
26%
Singlet-triplet Energy Gap
26%
Organic Linkers
25%
Polymer Surface
25%
Aqueous Solution
24%
Cc-pVTZ
24%
G-levels
23%
Water Molecule
23%
N-heterocyclic Silylene
23%
Benzene
22%
Germylene
21%
Diabatic
21%
Expression of Concern
21%
2D MOFs
21%
Pyridine
21%
Silyl
21%
Chemistry
DFT-B3LYP Calculation
100%
Density Functional Theory
79%
Carbene
67%
Heteroatom
65%
Electron Transport
64%
Electron Transfer
64%
Triplet State
61%
Transfer Reaction
60%
Structure
57%
Molecular Dynamics
56%
Heterocyclic Compound
48%
Singlet State
45%
Band Gap
39%
Electrophilicity
27%
Nucleophilicity
27%
Hydrogen
26%
Fullerene
26%
Path Integral
26%
Møller-Plesset Perturbation Theory
24%
Donor
22%
Metal Organic Framework
21%
Electronic Property
21%
Binding Energy
21%
Double Bond
21%
Phase Space
21%
Computer Simulation
21%
Silyl
20%
Quantum Dynamics
19%
Energy Barrier
17%
Tautomerization
17%
N-Heterocyclic Carbene
16%
Quantum Mechanics
16%
Aqueous Solution
16%
HOMO/LUMO Gap
16%
Absorption Spectrum
16%
Cyclic Structure
16%
Vibrational Frequency
16%
Tautomer
13%
Proton Affinity
13%
Electronic State
13%
Ground State
12%
Electronic Transition
12%
Rate Constant
12%
CCSD
11%
Transition State
10%
Steric Effect
10%
Doping Material
10%
Cycloalkane Ring
10%
Energy Transfer
10%
Benzene Ring
10%
