声明
Introduction
Chapter 1 Basis Set
1.1 Slater and Gaussian type orbitals
1.2 Classification of basis sets
1.3 Contracted Gaussian type orbitals
1.4 Basis set superposition error (BSSE)
Chapter 2 Hartree-Fock Theory
2.1 Born-Oppenheimer (BO) approximation
2.2 The basic theory of HF
2.3 The HF equation
Chapter 3 Density Functional Theory
3.1 The development of DFT
3.2 The basic theory of DFT
3.3 Exchange-correlation functionals in DFT
Chapter 4 Excited State, Charge Transfer and Electronic Spectroscopy
4.1 Excited state
4.2 Charge transfer (CT)
4.3 Electronic spectroscopy
Chapter 5 Betalains
5.1 Structures and classifications
5.2 Anti-oxidation, anti-cancer and anti-lipidemic activities
5.3 Application
Chapter 6 Theoretical Computation for Betalains
6.1 Computational methodology
6.2 Results and discussions
Chapter 7 Acylated Anthocyanin:Intramolecular Copigmentation Complex
7.1 Computational method
7.2 Computational results
7.3 Conclusion
Chapter 8 NMR calculations for maltol
参考文献
Appendix
Notes on publications and participation in scientific research
致谢
天津大学;
