Research Page of Shubin Liu

Research Interests of Shubin Liu

The ultimate goal of every fellow theoretical and computational chemist is to solve the Schroedinger Equation in the background of this page for many-electron systems in chemical, physical, biological, and material sciences. My research interests lie in the field of so-called density functional theory (DFT).

Development of Theoretical Frameworks for DFT:
Semiempirical Approach of Computing Ec and Tc
Information Theory about DFT
Identities for Electron Density
Extension to Spin Multiplets
N-Representability Problem
Functional Derivatives
Functional Expansion
Generalized DFT
Cusp Relations
Development of Chemical Reactivity Tools from DFT:
Quantifying steric effect to understand internal rotation barrier for ethane and others
Dynamics Behaviors of DFT Indices
Face-Integrated Fukui Function
Electrophilicity Index and review
Second-Order Description
Ensemble Representation
Computations and Applications with DFT Tools:
Impact of Lewis Acids on Diels-Alder Reaction Reactivity
Asynchronous hydrogen transfer in ketone hydrogenation
Functional Performance for Fe-Containing Systems
Quantum Molecular Dynamics of (SiO2)6 Cluster
Palladium-Catalyzed Enantioselective Allene
Catalytic Conjugate Addition
Heme-Containing Complexes and Porphyrin Pincers
Nuclei Acid Base Pairs and Binuclear manganese(II) complexes in biological systems