Shubin Liu
University of North Carolina at Chapel Hill
H-index: 60
North America-United States
Top articles of Shubin Liu
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates | Journal of Chemical Theory and Computation | Dongbo Zhao Yilin Zhao Enhua Xu Wenqi Liu Paul W Ayers | 2024/3/5 |
Harvesting Chemical Understanding with Machine Learning and Quantum Computers | ACS Physical Chemistry Au | Shubin Liu | 2024/1/18 |
Some Recent Advances in Density-Based Reactivity Theory | Xin He Meng Li Chunying Rong Dongbo Zhao Wenjian Liu | 2024/2/8 | |
Finite temperature string by K-means clustering sampling with order parameter as collective variables for molecular crystal: application to polymorphic transformation between β … | Physical Chemistry Chemical Physics | Fu-De Ren Yingzhe Liu Kewei Ding Ling-ling Chang Duanlin Cao | 2024 |
Optimized Incorporation of Furan into Diketopyrrolopyrrole‐Based Conjugated Polymers for Organic Field‐Effect Transistors | ChemSusChem | Justin Neu Kan Ding Shubin Liu Harald Ade Jie Xu | 2024/4/10 |
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies | Journal of Chemical Theory and Computation | Bin Wang Paul Geerlings Shubin Liu Frank De Proft | 2024/2/4 |
Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations | ChemRxiv | Jorge Nochebuena Shubin Liu G Andrés Cisneros | 2023/10/31 |
Density-based Reactivity Theory Applied to Excited States | Xiaoyan An Wenbiao Zhang Xin He Meng Li Chunying Rong | 2024/2/2 | |
Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj | Theoretical Chemistry Accounts | Frank De Proft Paul W Ayers Shubin Liu Alejandro Toro-Labbé Utpal Sarkar | 2024/2 |
Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters | Molecules | Dongbo Zhao Yilin Zhao Tianlv Xu Xin He Shankai Hu | 2024/4/4 |
Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields | Journal of Chemical Theory and Computation | Jorge Nochebuena Jean-Philip Piquemal Shubin Liu G Andrés Cisneros | 2023 |
Discovery of potent Plasmodium falciparum protein kinase 6 (PfPK6) inhibitors with a type II inhibitor pharmacophore | European Journal of Medicinal Chemistry | Han Wee Ong Anna Truong Frank Kwarcinski Chandi de Silva Krisha Avalani | 2023/3/5 |
Impacts of External Fields on Aromaticity and Acidity for Benzoic Acid: A Density Functional Theory, Conceptual Density Functional Theory and Information-Theoretic Approach Study | Physical Chemistry Chemical Physics | Meng Li Xinjie Wan Xin He Chunying Rong Shubin Liu | 2023 |
Accurate and Efficient Prediction of Post-Hartree–Fock Polarizabilities of Condensed-Phase Systems | Journal of Chemical Theory and Computation | Dongbo Zhao Yilin Zhao Xin He Yunzhi Li Paul W Ayers | 2023/9/7 |
Robert Ghormley Parr | RESONANCE | Paul W Ayers Pratim K Chattaraj Shubin Liu Klaus Ruedenberg Weitao Yang | 2023/7 |
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study | Theoretical Chemistry Accounts | Chenyu Luo Xin He Aiguo Zhong Shubin Liu Dongbo Zhao | 2023/1/4 |
A density functional theory study of H3+ and Li3+ clusters: similar structures with different bonding, aromaticity, and reactivity properties | Dongbo Zhao Xin He Meng Li Chunna Guo Chunying Rong | 2023/1/1 | |
Structural Determinants of the Binding and Activation of Estrogen Receptor α by Phenolic Thieno[2,3‐d]pyrimidines | Helvetica Chimica Acta | Vamshikrishna Reddy Sammeta Brian M Anderson John D Norris Chad D Torrice Carstyn Joiner | 2023/9 |
Catalytic, Asymmetric Michael-Aldol Annulations via a Stereodivergent/Stereoconvergent Path Operating under Curtin–Hammett Control | Journal of the American Chemical Society | Mitchell T Giordano Katelyn M Kitzinger Pedro de Jesús Cruz Shubin Liu Jeffrey S Johnson | 2023/5/22 |
Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields | Physical Chemistry Chemical Physics | Meng Li Xinjie Wan Chunying Rong Dongbo Zhao Shubin Liu | 2023 |
Co-Authors
