Keyphrases
First-principles
100%
Hydroxyl Group
100%
Glycine
100%
Periodic Simulations
100%
B3LYP
100%
Silica Surface
100%
Hydrogen Bonds (H-bonds)
20%
Zwitterion
20%
Neutral Form
20%
Zwitterionic Form
10%
Adsorption
10%
Vibrational Spectra
10%
Solid Solvent
10%
(001) Surface
10%
Hydrogen Donor
10%
Surface Silanol
10%
Structure Optimization
10%
Adsorption Free Energy
10%
Group Play
10%
OH Groups
10%
C-O Bond
10%
NH2 Groups
10%
B3LYP Functional
10%
Weak Hydrogen Bonds
10%
Gaussian Basis Sets
10%
Edingtonite
10%
Hydroxylated Silica
10%
All-silica
10%
Zwitterionic Structure
10%
Cooperativity of the H-bonds
10%
Hydrogen Bond Pattern
10%
Hydrogen Bond Cooperativity
10%
Chemical Vapor
10%
Single Polymer
10%
Infrared Feature
10%
Material Science
Silicon Dioxide
100%
Surface (Surface Science)
100%
Hydrogen Bonding
55%