Shubin Liu

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 70

Top Venues

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. A

Journal of chemical theory and computation

Molecules (Basel, Switzerland)

University of North Carolina

University of North Carolina at Chapel Hill (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of North Carolina Aug 01 2000

United States

Sr. Computational Scientist :: Research Computing Center

Education History

University of North Carolina at Chapel Hill Jan 01 1994 - Sep 01 1996

United States

PHD :: Department of Chemistry

Publications

Dongbo Zhao, Yilin Zhao, Tianlv Xu, Xin He, Shankai Hu, Paul W Ayers, Shubin Liu
Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters. Molecules (Basel, Switzerland) 29 (7) (2024)
Fu-de Ren, Ying-Zhe Liu, Ke-Wei Ding, Ling-Ling Chang, Duan-Lin Cao, Shubin Liu
Finite temperature string by K -means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between β-CL-20 and ε-CL-20. Physical chemistry chemical physics : PCCP (2024)
Abigail H Horchar, Jonathan E Dean, Alexander R Lake, Jessica E Carsley, Tiana R Lillevig, Shubin Liu, Kimberly S Petersen
Synthesis of Lactams via a Chiral Phosphoric Acid-Catalyzed Aniline Cyclization. The Journal of organic chemistry (2024)
Bin Wang, Paul Geerlings, Shubin Liu, Frank de Proft
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies. Journal of chemical theory and computation (2024)
Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W Ayers, Shubin Liu, Dahua Chen
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. Journal of chemical theory and computation (2024)
Xin He, Meng Li, Chunying Rong, Dongbo Zhao, Wenjian Liu, Paul W Ayers, Shubin Liu
Some Recent Advances in Density-Based Reactivity Theory. The journal of physical chemistry. A (2024)
Dongbo Zhao, Yilin Zhao, Tianlv Xu, Xin He, Shankai Hu, Paul W Ayers, Shubin Liu
Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters. Molecules (Basel, Switzerland) 29 (7) (2024)
Bin Wang, Paul Geerlings, Shubin Liu, Frank de Proft
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies. Journal of chemical theory and computation 20 (3) (2024)
Justin Neu, Kan Ding, Shubin Liu, Zhengxing Peng, Jie Xu, Wei You
Optimized Incorporation of Furan into Diketopyrrolopyrrole-Based Conjugated Polymers for Organic Field-Effect Transistors. ChemSusChem (2024)
Xin He, Tian Lu, Chunying Rong, Wenjian Liu, Paul W Ayers, Shubin Liu
Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. Journal of chemical theory and computation 20 (14) (2024)
Dongbo Zhao, Yilin Zhao, Tianlv Xu, Xin He, Shankai Hu, Paul W Ayers, Shubin Liu
Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters. Molecules (Basel, Switzerland) 29 (7) (2024)
Ashley K Z Zachmann, Justine A Drappeau, Shubin Liu, Erik J Alexanian
C(sp 3 )-H (N-Phenyltetrazole)thiolation as an Enabling Tool for Molecular Diversification. Angewandte Chemie (International ed. in English) 63 (29) (2024)
Xin He, Meng Li, Chunying Rong, Dongbo Zhao, Wenjian Liu, Paul W Ayers, Shubin Liu
Some Recent Advances in Density-Based Reactivity Theory. The journal of physical chemistry. A 128 (7) (2024)
Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W Ayers, Shubin Liu, Dahua Chen
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. Journal of chemical theory and computation (2024)
Ashley K Z Zachmann, Justine A Drappeau, Shubin Liu, Erik J Alexanian
C(sp 3 )-H (N-Phenyltetrazole)thiolation as an Enabling Tool for Molecular Diversification. Angewandte Chemie (International ed. in English) (2024)
Dongbo Zhao, Yilin Zhao, Enhua Xu, Wenqi Liu, Paul W Ayers, Shubin Liu, Dahua Chen
Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. Journal of chemical theory and computation 20 (6) (2024)
Jingwen Zhang, Xin He, Bin Wang, Chunying Rong, Dongbo Zhao, Shubin Liu
Density-based quantification of steric effects: validation by Taft steric parameters from acid-catalyzed hydrolysis of esters. Physical chemistry chemical physics : PCCP (2024)
Shubin Liu
Harvesting Chemical Understanding with Machine Learning and Quantum Computers. ACS physical chemistry Au 4 (2) (2024)
Fu-de Ren, Ying-Zhe Liu, Ke-Wei Ding, Ling-Ling Chang, Duan-Lin Cao, Shubin Liu
Finite temperature string by K -means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between β-CL-20 and ε-CL-20. Physical chemistry chemical physics : PCCP 26 (4) (2024)
Xin He, Tian Lu, Chunying Rong, Wenjian Liu, Paul W Ayers, Shubin Liu
Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties. Journal of chemical theory and computation (2024)
Shubin Liu
Harvesting Chemical Understanding with Machine Learning and Quantum Computers. ACS physical chemistry Au 4 (2) (2024)
Justin Neu, Kan Ding, Shubin Liu, Zhengxing Peng, Jie Xu, Wei You
Optimized Incorporation of Furan into Diketopyrrolopyrrole-Based Conjugated Polymers for Organic Field-Effect Transistors. ChemSusChem 17 (9) (2024)
Dongbo Zhao, Yilin Zhao, Xin He, Paul W Ayers, Shubin Liu
Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Meng Li, Xinjie Wan, Chunying Rong, Dongbo Zhao, Shubin Liu
Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields. Physical chemistry chemical physics : PCCP (2023)
Meng Li, Xinjie Wan, Xin He, Chunying Rong, Shubin Liu
Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study. Physical chemistry chemical physics : PCCP (2023)
Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, Frank de Proft
Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex. Inorganic chemistry (2023)
Mitchell T Giordano, Katelyn M Kitzinger, Pedro de Jesús Cruz, Shubin Liu, Jeffrey S Johnson
Correction to "Catalytic, Asymmetric Michael-Aldol Annulations via a Stereodivergent/Stereoconvergent Path Operating under Curtin-Hammett Control". Journal of the American Chemical Society (2023)
Meng Li, Xinjie Wan, Xin He, Chunying Rong, Shubin Liu
Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Dongbo Zhao, Xin He, Paul W Ayers, Shubin Liu
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study. Molecules (Basel, Switzerland) 28 (6) (2023)
Dongbo Zhao, Xin He, Paul W Ayers, Shubin Liu
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study. Molecules (Basel, Switzerland) 28 (6) (2023)
Dongbo Zhao, Yilin Zhao, Xin He, Paul W Ayers, Shubin Liu
Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Jorge Nochebuena, Jean-Philip Piquemal, Shubin Liu, Gerardo Andrés Cisneros
Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields. Journal of chemical theory and computation (2023)
Meng Li, Xinjie Wan, Xin He, Chunying Rong, Shubin Liu
Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Hao Hu, Weitao Yang, Shubin Liu
Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation. Journal of chemical theory and computation (2023)
Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, Frank de Proft
Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex. Inorganic chemistry 62 (19) (2023)
Mitchell T Giordano, Katelyn M Kitzinger, Pedro de Jesús Cruz, Shubin Liu, Jeffrey S Johnson
Catalytic, Asymmetric Michael-Aldol Annulations via a Stereodivergent/Stereoconvergent Path Operating under Curtin-Hammett Control. Journal of the American Chemical Society (2023)
Meng Li, Xinjie Wan, Xin He, Chunying Rong, Shubin Liu
Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Dongbo Zhao, Yilin Zhao, Xin He, Paul W Ayers, Shubin Liu
Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Dongbo Zhao, Yilin Zhao, Xin He, Yunzhi Li, Paul W Ayers, Shubin Liu
Accurate and Efficient Prediction of Post-Hartree-Fock Polarizabilities of Condensed-Phase Systems. Journal of chemical theory and computation (2023)
Dongbo Zhao, Xin He, Paul W Ayers, Shubin Liu
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study. Molecules (Basel, Switzerland) 28 (6) (2023)
Chunying Rong, Dongbo Zhao, Xin He, Shubin Liu
Development and Applications of the Density-Based Theory of Chemical Reactivity. The journal of physical chemistry letters 13 (48) (2022)
Dongbo Zhao, Yilin Zhao, Xin He, Paul W Ayers, Shubin Liu
Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical chemistry chemical physics : PCCP (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Dongbo Zhao, Shubin Liu, Dahua Chen
A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides. Pharmaceuticals (Basel, Switzerland) 15 (8) (2022)
Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong, Shubin Liu
Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy. The journal of physical chemistry. A 126 (15) (2022)
Vincent A Pistritto, Shubin Liu, David A Nicewicz
Mechanistic Investigations into Amination of Unactivated Arenes via Cation Radical Accelerated Nucleophilic Aromatic Substitution. Journal of the American Chemical Society 144 (33) (2022)
Lin Zhang, Bin Wang, Yaqi Zhao, Min Pu, Shubin Liu, Ming Lei
Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies. The journal of physical chemistry. A 125 (11) (2021)
Pedro De Jesús Cruz, Evan T Crawford, Shubin Liu, Jeffrey S Johnson
Stereodivergent Nucleophilic Additions to Racemic β-Oxo Acid Derivatives: Fast Addition Outcompetes Stereoconvergence in the Archetypal Configurationally Unstable Electrophile. Journal of the American Chemical Society 143 (39) (2021)
Shubin Liu
Principle of Chirality Hierarchy in Three-Blade Propeller Systems. The journal of physical chemistry letters 12 (36) (2021)
Shubin Liu, Chunying Rong
Quantifying Frustrations for Molecular Complexes with Noncovalent Interactions. The journal of physical chemistry. A 125 (22) (2021)
Bin Wang, Dongbo Zhao, Tian Lu, Shubin Liu, Chunying Rong
Quantifications and Applications of Relative Fisher Information in Density Functional Theory. The journal of physical chemistry. A 125 (17) (2021)
Dongbo Zhao, Xin He, Meng Li, Bin Wang, Chunna Guo, Chunying Rong, Pratim Kumar Chattaraj, Shubin Liu
Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity. Physical chemistry chemical physics : PCCP 23 (42) (2021)
Meng Li, Xin He, Jie Chen, Bin Wang, Shubin Liu, Chunying Rong
Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures. The journal of physical chemistry. A 125 (5) (2021)
Chunna Guo, Xin He, Chunying Rong, Tian Lu, Shubin Liu, Pratim Kumar Chattaraj
Local Temperature as a Chemical Reactivity Descriptor. The journal of physical chemistry letters 12 (23) (2021)
Jinhui Ma, Jiajun Luo, Kai Jiang, Guangwen Zhang, Shubin Liu, Biaolin Yin
Access to Polycyclic Thienoindolines via Formal [2+2+1] Cyclization of Alkynyl Indoles with S8 and K2S. Organic letters 23 (20) (2021)
Shubin Liu
Homochirality Originates from the Handedness of Helices. The journal of physical chemistry letters 11 (20) (2020)
Alfredo Picado, Apirat Chaikuad, Carrow I Wells, Safal Shrestha, William J Zuercher, Julie E Pickett, Frank E Kwarcinski, Parvathi Sinha, Chandi S de Silva, Reena Zutshi, Shubin Liu, Natarajan Kannan, Stefan Knapp, David Harold Drewry, Timothy M Willson
A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. Journal of medicinal chemistry 63 (23) (2020)
Michael F McLaughlin, Elisabetta Massolo, Shubin Liu, Jeffrey S Johnson
Enantioselective Phenolic α-Oxidation Using H2O2 via an Unusual Double Dearomatization Mechanism. Journal of the American Chemical Society 141 (6) (2019)
Chunying Rong, Dongbo Zhao, Tianjing Zhou, Siyuan Liu, Dong-Hai Yu, Shubin Liu
Homogeneous Molecular Systems are Positively Cooperative, but Charged Molecular Systems are Negatively Cooperative. The journal of physical chemistry letters 10 (8) (2019)
Shubin Liu
Identity for Kullback-Leibler divergence in density functional reactivity theory. The Journal of chemical physics 151 (14) (2019)
Eduardo V Ludeña, F Javier Torres, Marcos Becerra, Luis Rincon, Shubin Liu
Shannon Entropy and Fisher Information from a Non-Born-Oppenheimer Perspective. The journal of physical chemistry. A 124 (2) (2019)
Jingyi Wu, Dong-Hai Yu, Siyuan Liu, Chunying Rong, Aiguo Zhong, Pratim K Chattaraj, Shubin Liu
Is It Possible To Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study. The journal of physical chemistry. A 123 (31) (2019)
Luis Rincon, F Javier Torres, Cesar H Zambrano, Marcos Becerra, Jose Luis Burgos, Rafael Almeida, Shubin Liu
Stability of "No-Pair Ferromagnetic" Lithium Clusters. The journal of physical chemistry. A 123 (45) (2019)
Jing Zhang, Tingting Zhang, Zhongxian Qiu, Shubin Liu, Jilin Zhang, Wenli Zhou, Liping Yu, Shixun Lian
Fine-Tunable Self-Activated Luminescence in Apatite-Type (Ba,Sr)5(PO4)3Br and the Defect Process. Inorganic chemistry 57 (19) (2018)
Shubin Liu, Chunying Rong, Tian Lu
Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity. Physical chemistry chemical physics : PCCP 19 (2) (2018)
Daguan Xie, Yang Liu, Yutao Rao, Gakhyun Kim, Mingbo Zhou, Donghai Yu, Ling Xu, Bangshao Yin, Shubin Liu, Takayuki Tanaka, Naoki Aratani, Atsuhiro Osuka, Qingyun Liu, Dongho Kim, Jianxin Song
meso-Triaryl-Substituted Smaragdyrins: Facile Aromaticity Switching. Journal of the American Chemical Society 140 (48) (2018)
Pan-Pan Zhou, Shubin Liu, Paul W Ayers, Rui-Qin Zhang
Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation. The Journal of chemical physics 147 (13) (2018)
Shubin Liu, Chunying Rong, Tian Lu, Hao Hu
Identifying Strong Covalent Interactions with Pauli Energy. The journal of physical chemistry. A 122 (11) (2018)
Dong-Hai Yu, Ruobing Du, Ji-Chang Xiao, Shengming Xu, Chunying Rong, Shubin Liu
Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution. The journal of physical chemistry. A 122 (2) (2018)
Xiaofang Cao, Chunying Rong, Aiguo Zhong, Tian Lu, Shubin Liu
Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory. Journal of computational chemistry 39 (2) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Shubin Liu