Exploring Chemical Concepts Through Theory and Computation

Dr. Shubin Liu, PhD, is a Senior Computational Scientist at the Research Computing Center and an Adjunct Professor in the Department of Chemistry, University of North Carolina at Chapel Hill. He has been an independent researcher since 2000, focusing on developing a chemical reactivity theory using density functional theory language. Dr. Liu has authored over 270 peer-reviewed publications and is recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award. He edited the book Conceptual Density Functional Theory, published by Wiley-VCH in April 2022, and initiated and co/organized the series of international symposiums on >Chemical Concepts from Theory and Computation> (CCTC).

1. Chemical Concepts from Molecular Orbital Theory
2. Chemical Concepts from Ab Initio Valence Bond Theory
3. Chemical Concepts from Conceptual Density Functional Theory
4. Chemical Concepts from Density-Based Approaches in Density Functional Theory
5. Chemical Bonding
6. Partial Charges
7. Atoms in Molecules
8. Effective Oxidation States Analysis
9. Aromaticity and Antiaromaticity
10. Acidity and Basicity
11. Sigma Hole Supported Interactions: Qualitative Features, Various Incarnations, and Disputations
12. On the Generalization of Marcus Theory for Two-State Photophysical Processes
13. Computational Modeling of CO2 Reduction and Conversion via Heterogeneous and Homogeneous Catalysis
14. Excited States in Conceptual DFT
15. Modeling the Photophysical Processes of Organic Molecular Aggregates with Inclusion of Intermolecular Interactions and Vibronic Couplings
16. Duality of Conjugated ¿¿ Electrons
17. Energy Decomposition Analysis and Its Applications
18. Chemical Concepts in Solids
19. Toward Interpretable Machine Learning Models for Predicting Spectroscopy, Catalysis, and Reactions
20. Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning
1. Chemical Concepts from Molecular Orbital Theory
2. Chemical Concepts from Ab Initio Valence Bond Theory
3. Chemical Concepts from Conceptual Density Functional Theory
4. Chemical Concepts from Density-Based Approaches in Density Functional Theory
5. Chemical Bonding
6. Partial Charges
7. Atoms in Molecules
8. Effective Oxidation States Analysis
9. Aromaticity and Antiaromaticity
10. Acidity and Basicity
11. Sigma Hole Supported Interactions: Qualitative Features, Various Incarnations, and Disputations
12. On the Generalization of Marcus Theory for Two-State Photophysical Processes
13. Computational Modeling of CO2 Reduction and Conversion via Heterogeneous and Homogeneous Catalysis
14. Excited States in Conceptual DFT
15. Modeling the Photophysical Processes of Organic Molecular Aggregates with Inclusion of Intermolecular Interactions and Vibronic Couplings
16. Duality of Conjugated ¿¿ Electrons
17. Energy Decomposition Analysis and Its Applications
18. Chemical Concepts in Solids
19. Toward Interpretable Machine Learning Models for Predicting Spectroscopy, Catalysis, and Reactions
20. Learning Design Rules for Catalysts Through Computational Chemistry and Machine Learning