Shubin Liu
Affiliations: | Chemistry | University of North Carolina, Chapel Hill, Chapel Hill, NC |
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"Shubin Liu"Bio:
https://books.google.com/books?id=2I0vAQAAIAAJ
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Parents
Sign in to add mentor| Robert G. Parr | grad student | 1996 | UNC Chapel Hill | |
| (Studies in density functional theory : functional expansion and a new form of the correlation energy density functional) | ||||
| Weitao Yang | post-doc | Duke | ||
Children
Sign in to add trainee| Chunying Rong | grad student | Hunan Normal University | |
| Dongbo Zhao | grad student |
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Publications
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| Poddar A, Zhao D, Ayers PW, et al. (2025) What Dictates the α-Effect in Gas-Phase S2 Reactions? A Density Functional Theory Study. The Journal of Physical Chemistry. A |
| He X, Liu W, Liu S. (2025) Using Energetic Information Quantities from Density Functional Theory to Simultaneously Identify Both Covalent and Noncovalent Interactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202401068 |
| Zhao Y, Zhao D, Liu S, et al. (2024) Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities. Journal of Molecular Modeling. 30: 361 |
| Fu J, Li M, Rong C, et al. (2024) Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory. Journal of Molecular Modeling. 30: 341 |
| Zhang J, He X, Wang B, et al. (2024) Density-based quantification of steric effects: validation by Taft steric parameters from acid-catalyzed hydrolysis of esters. Physical Chemistry Chemical Physics : Pccp |
| He X, Lu T, Rong C, et al. (2024) Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. Journal of Chemical Theory and Computation |
| Wang B, Liu S, Lei M, et al. (2024) Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from a Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). e202401295 |
| Zhao D, Zhao Y, Xu T, et al. (2024) Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters. Molecules (Basel, Switzerland). 29 |
| Nochebuena J, Liu S, Cisneros GA. (2024) Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations. The Journal of Chemical Physics. 160 |
| Zhao D, Zhao Y, Xu E, et al. (2024) Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. Journal of Chemical Theory and Computation |