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Ab Initio QM/MM Simulations with a Molecular Orbital-Valence Bond (MOVB) Method: Application to an S
N
2 Reaction in Water
Yirong Mo,
Jiali Gao
Research output
:
Contribution to journal
›
Article
›
peer-review
146
Scopus citations
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Dive into the research topics of 'Ab Initio QM/MM Simulations with a Molecular Orbital-Valence Bond (MOVB) Method: Application to an S
N
2 Reaction in Water'. Together they form a unique fingerprint.
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Mathematics
Water
100%
Ab Initio Calculations
70%
Potential Energy Surface
63%
Simulation
63%
Activation Energy
56%
Configuration
31%
Surface Potential
30%
Interaction
28%
Wave Function
22%
Free Energy
21%
Ground State
21%
Optimise
20%
Charge
20%
Computational Results
19%
Gas
18%
Optimization
15%
Experiment
15%
Path
13%
Performance
11%
Coefficient
9%
Model
6%
Chemical Compounds
Potential Energy Surface
63%
Simulation
63%
Orbital
55%
Adiabatic Potential
52%
Free Energy of Activation
41%
Wave Function
38%
Surface Potential
36%
Reaction Path
35%
Application
31%
Molecular Orbital
30%
Ground State
26%
Reaction Activation Energy
23%
Gas
17%
Solvent
15%