In Silico Design in Homogeneous Catalysis Using Descriptor Modelling
Abstract
:Table of Content
- 1.
- Introduction
- 1.1
- Combinatorial Methods in Homogeneous Catalysis
- 1.2
- Computational Approaches in Catalysis Research
- 2.
- Descriptors and Molecular Modelling in Homogeneous Catalysis
- 2.1
- 3D-Descriptors
- 2.2
- The CoMFA Method
- 2.3
- The Ligand Repulsive Energy Method
- 2.4
- 2D and 1D Descriptors
- 2.5
- Modelling the Chemical and Physical Properties of Solvents
- 2.6
- Using Descriptors: Pros and Cons
- 3.
- Modelling and data analysis
- 3.1
- Partial Least-Squares Models
- 3.2
- Artificial Neural Networks and Classification Analysis
- 3.3
- General Methodology in Data Analysis
- 4.
- Conclusions and Outlook
1. Introduction
1.1 Combinatorial Methods in Homogeneous Catalysis
Entry | Test reaction | Discovered/optimized catalyst |
1 | ||
2a | ||
3 | ||
4 | ||
5b |
1.2 Computational Approaches in Catalysis Research
2. Descriptors and Molecular Modelling for Homogeneous Catalysis
2.1 3D-Descriptors
2.2 The CoMFA Method
2.3 The Ligand Repulsive Energy Method
2.4 2D and 1D Descriptors
2.5 Modelling the Chemical and Physical Properties of Solvents
2.6 Using Descriptors: Pros and Cons
3. Modelling and data analysis
3.1 Partial Least-Squares Analysis
3.2 Artificial Neural Networks and Classification Analysis
3.3 General Methodology in Data Analysis
4. Conclusions and Outlook
References and Notes
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Burello, E.; Rothenberg, G. In Silico Design in Homogeneous Catalysis Using Descriptor Modelling. Int. J. Mol. Sci. 2006, 7, 375-404. https://doi.org/10.3390/i7090375
Burello E, Rothenberg G. In Silico Design in Homogeneous Catalysis Using Descriptor Modelling. International Journal of Molecular Sciences. 2006; 7(9):375-404. https://doi.org/10.3390/i7090375
Chicago/Turabian StyleBurello, Enrico, and Gadi Rothenberg. 2006. "In Silico Design in Homogeneous Catalysis Using Descriptor Modelling" International Journal of Molecular Sciences 7, no. 9: 375-404. https://doi.org/10.3390/i7090375