Sum-frequency-generation vibration spectroscopy and density functional theory calculations with dispersion corrections (DFT-D2) for cellulose Iα and Iβ

Engineering & Materials Science

• Density functional theory 100%
• Spectroscopy 74%
• Cellulose 73%
• Discrete Fourier transforms 73%
• Hydrogen bonds 36%
• Crystalline materials 28%
• Crystals 26%
• Biomass 24%
• Plant Cells 21%
• Conformations 16%
• Polymorphism 16%
• Stretching 14%
• Atoms 13%
• Oxygen 10%
• Hydrogen 10%

Physics & Astronomy

• cellulose 75%
• density functional theory 51%
• vibration 43%
• spectroscopy 34%
• biomass 15%
• hydrogen 7%
• hydrogen bonds 6%
• oxygen atoms 6%
• crystals 5%
• vibration mode 5%

Chemical Compounds

• Sum-Frequency Generation 88%
• Spectroscopy 43%
• Density Functional Theory 41%
• Crystalline Cellulose 24%
• Biomacromolecule 10%
• Crystal Morphology 8%
• Alkyl Group 8%
• Oxygen Atom 6%
• Hydrogen Bond 5%
• Hydrogen 4%