Honors & Awards

2023: Women's Establish Achievement Pacesetter

2019: The first prize in Natural Science of the Ministry of Education (3rd)

2013: Women's Establish Achievement Pacesetter of Jiangsu Province

2012: Chinese Young Women in Science Fellowship

2008: The National Science Fund for Distinguished Young Scholars

2008: Young Teacher Award from Fok Ying Tong Education Foundation

2008: Nanjing Youth Science and Technology Innovation Award

2005: New-Century Talented Scientist Fund by Ministry of Education

2003: Outstanding Young Chemist Award of Chinese Chemical Society

Activities

2024 - present: Senior Editor of Langmuir

2023 - present: Member of Editorial Advisory Board of Journal of Physical Chemistry Letters

2019 - present: Member of Editorial Advisory Board of Journal of Chemical Theory and Computation

2015 - present: Member of Editorial Advisory Board of ACTA PHYSICO-CHIMICA SINICA

2014 - present: Member of the Theoretical Chemistry Committee of the Chinese Chemical Society

2014 - 2022: Member of the Women Chemists Committee of the Chinese Chemical Society

Research Interests

1. Computational chemistry of surface/interfacial interactions and catalysis reactions

Representative publications：

[1] Yan Xiong#, Bang Li#, Yuming Gu#, Tong Yan, Zhigang Ni, Shuhua Li, Jing-Lin Zuo*, Jing Ma*, Zhong Jin*, Photocatalytic nitrogen fixation under an ambient atmosphere using a porous coordination polymer with bridging dinitrogen anions. Nat. Chem., 2023, 15, 286-296.

[2] Jia-Ge Jia#, Chen-Chen Zhao#, Yi-Fan Wei, Zhi-Min Zhai, Song-Song Bao, Allan J. Jacobson, Jing Ma*, Li-Min Zheng*, Macroscopic Helical Assembly of One-Dimensional Coordination Polymers: Helicity Inversion Triggered by Solvent Isomerism. J. Am. Chem. Soc., 2023, 145, 23948–23962.

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2. Machine learning/deep learning/AI-assisted rational design of materials/reactions

Representative publications：

[1] Ziteng Liu, Yinghuan Shi, Hongwei Chen, Tiexin Qin, Xuejie Zhou, Jun Huo, Hao Dong, Xiao Yang, Xiangdong Zhu, Xuening Chen, Li Zhang, Mingli Yang, Yang Gao*, Jing Ma*, Machine learning on properties of multiscale multisource hydroxyapatite nanoparticles datasets with different morphologies and sizes. npj Comput. Mater., 2021, 7, 142.

[2] Ziteng Liu, Liqiang Lin, Qingqing Jia, Zheng Cheng, Yanyan Jiang, Yanwen Guo*, Jing Ma*, Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning. J. Chem. Inf. Model., 2021, 61, 1066-1082.

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3. Solvation model/electrostatic polarization model/Statistic model for complex systems

Representative publications：

[1] Qiang Zhu, Yang Ge, Wei Li*, Jing Ma*, Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters. J. Chem. Theory Comput., 2023, 19, 396-411.

[2] Yang Ge, Xueping Wang, Qiang Zhu, Yuqin Yang, Hao Dong, Jing Ma*, Machine Learning-Guided Adaptive Parameterization for Coupling Terms in a Mixed United-atom/Coarse-Grained Model for Diphenylalanine Self-assembly in Aqueous Ionic Liquids. J. Chem. Theory Comput., 2023, 19, 6718–6732.

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4. Stimuli-responsive monolayers and host-guest assemblies for organic electronic/sensor applications

Representative publications：

[1] Eleonora Cantini, Xingyong Wang, Patrick Koelsch, Jon Preece, Jing Ma,* Paula M. Mendes*, Electrically-responsive surfaces: Experimental and theoretical investigations Acc. Chem. Res., 2016, 49, 1223-1231.

[2] Yong Pei, Jing Ma*, Electric Field Induced Switching Behaviors of Monolayers Modified Silicon Surfaces: Surface Designs and Molecular Dynamics Simulations. J. Am. Chem. Soc., 2005, 127, 6802-6813.

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5. Physical Property (solubility/viscosity/conductivity etc.) prediction using molecular dynamics simulation/quantum chemical calculations

Representative publications：

[1] Qingqing Jia, Yifan Ni, Ziteng Liu, Xu Gu, Ziyi Cui, Mengting Fan, Qiang Zhu*, Yi Wang*, Jing Ma*, Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep Learning Derived Polarity Characters and Experimental Tests. J. Chem. Inf. Model., 2022, 62, 4928–4936.

[2] Qiang Zhu#, Yuming Gu#, Limu Hu#, Théophile Gaudin, Mengting Fan, Jing Ma*, Shear viscosity prediction of alcohols, hydrocarbons, halogenated, carbonyl, nitrogen-containing, and sulfur compounds using the variable force fields. J. Chem. Phys., 2021, 154, 074502.

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Book Chapters

[1] Chunyan Liu, Limu Hu, Jing Ma*,"Strategy for Structural Prediction of Thiolate-Protected Au Nanoclusters Based on Density Functional Theory", Atomically Precise Nanoclusters, 2021, page 97-119, Jenny Stanford Publishing. (Book Chapters (in English))

[2] Jing Ma*, Satoshi Inagaki, Yong Wang, “Orbital Phase Designs of Diradicals”, Topics in Current Chemistry, 2010, 289, Page 219-263, Springer.(Book Chapters (in English))

[3] Jing Ma*, Nan Jiang, Hui Li, “Theoretical modeling of hydrogen bonding in macromolecular solutions: The combination of quantum mechanics and molecular mechanics”, in Understanding Soft Condensed Matter via Modeling and Computation, Series in Soft Condensed Matter, Vol. 3, World Scientific, 2011, Page 237-255.(Book Chapters (in English))

[4] Jing Ma*, “Theoretical study of functional materials: from oligomers to molecular aggregations” in Theoretical Chemical Models and Applications , China Scientific Press, 2008.(Book Chapter (in Chinese))

[5] Chapter 1 in “Semiconducting and Metallic Polymers” China Scientific Press, 2010. The 1st Edition was originally published in English in 2010. This translation is published by arrangement with Oxford University Press.(Translation of Book Chapter into Chinese)

Fundings

[15] 国家自然科学基金重点项目，复杂分子组装体的电子结构计算方法与静电极化模型，22033004，2021/01-2025/12，300万，在研，主持

[14] 国家自然科学基金面上项目，分子在不同介质中溶解性质的理论研究，21873045，2019/01-2022/12，65万，结题，主持

[13] 国家重点研发计划重点专项课题2017YFB0702601抗肿瘤/组织再生性材料的高通量计算筛选和数据库建设，2017/07-2021/06，344万，结题，主持

[12] 国家自然科学基金面上项目，刺激响应性智能材料的分子动力学模拟，21673111，2017/01-2020/12，65万，结题，主持

[11] 国家自然科学基金重大项目，分子聚集体中低能级电子激发态理论研究，21290190，申请人支配180万，2013/01-2017/12，结题，参加

[10] 国家自然科学基金面上项目，反应力场的发展及其在复杂化学反应中的应用，21273102，2013/01-2016/12，78万，结题，主持

[9] 国家科技部973课题 ，不饱和烃高效转化中的多尺度理论研究，2011CB808604， 2011/01-2015/8，结题，主持

[8] 高等院校博士点基金博导类，导电高聚物溶液与界面的多时空尺度理论研究，20100091110024， 2011/01-2013/12，5万，结题，主持

[7] 国家自然科学基金杰出青年科学基金，功能材料的多尺度理论研究，20825312 ，2009/01-2012/12，200万，结题，主持

[6] 国家自然科学基金面上项目， 表界面分子行为的量子化学与分子模拟研究，20573050，2006/01-2008/12，26万，结题，主持

[5] 教育部“新世纪优秀人才支持计划”，功能材料的理论研究，2005/01-2008/12，50万，结题，主持

[4] 国家自然科学基金重大国际合作项目， 有机聚合物与固体表面相互作用的理论研究，20420150034，2004/01-2006/12，25万，结题，参加

[3] 国家自然科学基金重大研究计划面上项目， 有机聚合物和固体导电机理的理论研究，90303020，2004/01-2006/12，25万，结题，主持

[2] 国家自然科学基金青年基金，硅链分子反应的对相关组态相互作用研究，20103004，2002/01-2004/12，16万，结题，主持

[1] 五元环稳定性模型与15簇化合物的理论设计 [项目负责人]国家教育部留学回国人员科研基金(2002年1月-2004年12月)

International conferences

[1] Invited presentation at the 4th International Symposium on Organo-metal Complexes and Catalysis,1999,Lanzhou,China. Jing Ma, and Satoshi Inagaki, "Relative stabilities of the crossed vs. Linear Sigma-conjugated group 14 triplet diradicals E4H8 (E=C,Si,Ge,Sn)"

[2] Oral presentation at "The 15th International Conference of Phosphorus Chemistry" (2001, Sendai, Japan). Jing Ma, Atsushi Hozaki, and Satoshi Inagaki Pentagon stability vs. Hexagon stability in homocyclic group 15 elements

[3] Oral presentation at "The 1st International Conference of Theoretical Chemistry and Molecular Simulation"(2003, Bejing, China). Jing Ma Monolayers on Silicon Surfaces

[4] Oral presentation at "The 17th IUPAC Conference on Physical Organic Chemistry" (2004, Shanghai). Jing Ma, et. al Theoretical Designs of Singlet Localized 1,3-Diradicals

[5] Invited talk at "The 4th World-wide Chinese Theoretical and Computational Chemistry Conference" (Aug. 6-10, 2006, Kunming, China). Jing Ma, Yong Pei, and Yong Wang Theoretical Studies of Monolayer-modified Silicon Surfaces

[6] Invited talk at "Recent Trends in Many-Body Methods for Electronic Structure and Properties of Atoms and Molecules" (Toshali Sands resort in the coastal city of Puri from January 11-13, 2007). Jing Ma Electron Correlation Effects in Silic

[7] Invited talk at The 3rd Asian Pacific Conference on Theoretical & Computational Chemistry(Sept. 21-24, 2007，Bejing, China) Jing Ma Theoretical Studies of Materials: The Combination of Quantum Chemistry and Molecular Dynamics Simulations

[8] Invited talk at the 9th Frontier Science Symposium, Oct. 14-17, 2008, Singapore Jing Ma, “Theoretical study on dilute solutions of macromolecules”

[9] Invited talk at the 1st Sino-France Symposium on Theoretical Chemistry, Nov. 6-11, 2008, Paris Jing Ma, “The Combination of Quantum Chemistry and Molecular Dynamics Simulations”

[10] Invited talk at the 4th Asian Pacific Conference on Theoretical & Computational Chemistry (Dec. 20-23, 2009, Port Dickson, Malaysia) Jing Ma, Nan Jiang, Hui Li, “Theoretical modeling of macromolecules in aqueous solution: The Combination of Quantum Mechanics and Molecular Mechanics”

[11] Invited talk at the 2010 International Chemical Congress of Pacific Basin Societies (Dec. 15-20, 2010, Honolulu, Hawaii) Jing Ma, Suci Meng, Shuang Chen, Zeyu Liu “Electronic Structures of Photochromic Molecular Switches in Ground and Excited States”

[12] Invited talk at the 2010 International Chemical Congress of Pacific Basin Societies (Dec. 15-20, 2010, Honolulu, Hawaii) Jing Ma, Nan Jiang “Molecular modeling of macromolecules in solution with explicit inclusion of polarization by using the fragment-based quantum chemical model”

[13] Invited talk at the Sixteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI) (Sept. 11-17, 2011, Kanazawa, Japan) Jing Ma "Simulations of Solid-State Vibrational Circular Dichroism Spectroscopy by Using Fragmentation Quantum Chemical Calculations”

[14] Invited talk at the 1st Joint Meeting of Women Chemists from US and China (Oct. 25-27, 2011, Beijing, China) Jing Ma “Theoretical Designs of Functional Materials: bridging the gap between experiments and computations”

[15] Invited talk at RAMET 2011 (Dec. 1-5, 2011, India) Jing Ma “Polarization Models for Treating Electrostatics Interactions of Protein in Aqueous Solutions”

[16] Indian Academy of Sciences Meeting on Electronic, Optical and Magnetic Molecular Materials: Experiments and Modelling （Nov 25-28，2012, India, Bangalore） Jing Ma “Evolution of packing entropy and film morphologies in films on SiO2 substrate”

[17] The Workshop on Computational Methods for Complex Systems (CMCS)（Dec. 9-12, 2012，Hongkong） Jing Ma “Polarization Models for Proteins in Aqueous Solutions”

[18] The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference 2013/6-24 ~ 28, TamKang University Reactive molecular dynamics simulations of switching processes of azobenzene derivatives

[19] The conference on the 6th APCTCC (Theory and Applications of Computational Chemistry), Gyeongju, Korea, July 10-13, 2013 Polarization Models for Treating Electrostatics Interactions of Proteins in Aqueous Solutions and at Electro-switchable Surfaces

[20] The 8th symposium of the international society for theoretical chemical physics (ISTCP-VIII), August 25-31, 2013, Budapest, Hunguary Reactive molecular dynamics simulations of switching processes of azobenzene-based monolayer on surface

[21] Shanghai Conference on Theoretical and Computational Chemistry, April 19-22, 2014, Shanghai Invited lecture: Reactive molecular dynamics simulations of switching processes of azobenzene derivatives in condensed phase

[22] International Symposium on Advances in Computational Materials for Catalysis and Photovoltaics, May 25-28, 2014, Tianjin, China Invited lecture: Theoretical Design of Molecular Switches

[23] International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry, Aug. 21-24, 2014, Quzhou, Zhejiang, China Invited lecture: Theoretical Study of Light (Electrostatics) Driven Molecular Switching Processes

[24] XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX), Nov. 11-17, 2014, Tamsui, Taiwan Invited lecture: Specific Force Fields for Polarization and Reactions based on QM Calculations

[25] Seventh International Conference on Computational Nanoscience and New Energy Materials, June 19-23, 2014, Nanjing, China Invited lecture: Self-assembling Monolayers on Surface

[26] International Symposium on “Quantum Chemistry for Extended Systems” March 31-April 2, 2014, Beijing, China Invited lecture: Theoretical Design of Electrostatics Driven Molecular Switches

[27] The 5th Chinese-French Workshop in Theoretical Chemistry，May 10 and May 14, 2015， Strasbourg, France, MODELING CHEMICAL REACTIONS IN CONDENSED PHASES: FORCE FIELDS FOR POLARIZATION AND REACTIONS

[28] Satellite Conference on “Modeling and Simulation of Biological and Macromolecular Systems part of the 15th International Congress of Quantum Chemistry June 4 – 7, 2015, in Changchun, Jilin Province, China MODELING CONFORMATIONAL CHANGES AND CHEMICAL REACTIONS IN CONDENSED PHASES.

[29] 7th APCTCC 2016年1月25日至28日The nucleation and growth mechanism of thiolate-protected Au nanoclusters

[30] “IAS Focused Program on Molecular Machines of Life: Simulation Meets Experiment IAS workshop, May 23-27, Hongkong, Polarization effects on conformational changes in solutions and surface supported monolayers

[31] 2016 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC'16) Nanchang, China, August 12-14, 2016 Theoretical study of Molecular aggregates

[32] 第七届海峡两岸理论化学与计算会议 (CTCC-7) 10月14-17日在湖南长沙Polarization Effects in the Stimuli-Responsive Molecular Monolayers Under External Electric Field

[33] ICOC2016 International Symposium of Computational Organometallic Catalysis (ICOC2016) 10月21-23日beijing Noncovalent Bond-mediated Reactions in Solutions

[34] 4th International Conference on Molecular Simulation (ICMS 2016) Oct. 23-27 Theoretical Simulations of Stimuli-Responsive Molecular Monolayers

[35] Australian Symposium on Computational Chemistry (ASCC16) Dec 1-2, Polarization effects in the stimuli-responsive molecular monolayers under external electric field