Chemistry
DFT辅助鉴别
DFT-assisted discriminationDensity Functional Theory (DFT) calculations are used to simulate spectral fingerprints, which are then compared with experimental data to identify and distinguish chemical transformation products. / 密度泛函理论（DFT）计算用于模拟光谱指纹，通过与实验数据对比来识别和区分化学转化产物。
- Knowledge type
- 工艺技术
- First proposed or discovered
- Proposer
- Turkey Farm member
- Creator
- 农场主
- Last updated
- 2026-10-08 08:04:42
Sub-knowledge points
Spectral fingerprinting / 工艺技术Phototransformation product identification
Higher-order knowledge points
No connected node yet
Main parameters and performance indicators
DFT: Quantum chemical calculation methodFTIR: Fourier Transform Infrared SpectroscopyRaman: Raman SpectroscopyUV-vis: Ultraviolet-Visible Spectroscopy
Open problems
No unresolved problem recorded yet
Related literature
ranked by community starsOrthogonal FTIR, Raman and UV–vis spectral fingerprinting with DFT-assisted discrimination of broflanilide phototransformation productsOpen source
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1 recordsRecord title: DFT-assisted discrimination.
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