Projects per year
Personal profile
Personal profile
Dr. Xiaiotai Wang joined Xian Jiaotong-Liverpool University (XJTLU) as a professor of chemistry in November 2022. He had previously worked at the University of Colorado Denver, moving up the ranks of assistant professor, associate professor (tenured), and professor (tenured). He was a visiting professor/scholar at MIT, the Chinese Academy of Sciences, Shanxi University, and the Hoffmann Institute of Advanced Materials at Shenzhen Polytechnic. Working at XJTLU, a unique international university in China, Dr. Wang aims to cultivate future generations of scientists and world citizens.
Dr. Wang’s PhD and postdoc work were concerned with the synthesis and reactivity of organometallic complexes. Among the new compounds he created was a hexadecker molecular sandwich complex (JACS 1994, 116, 2687), which has been written into several inorganic chemistry textbooks. After beginning his independent career, Dr. Wang studied the synthesis and properties of metal-organic frameworks (MOFs), and his group reported the first lanthanide-carboxylate MOF capable of selectively adsorbing CO2 over N2 (JACS 2003, 125, 3062). This ground-breaking work has been cited 720 times so far (Google Scholar). Dr. Wang’s current research interests are mostly in computational organometallic chemistry, with a focus on elucidating the mechanisms of transition metal-catalyzed reactions useful for organic synthesis. Research in this direction addresses the experimental–theoretical synergy and provides ideas and insights for new reaction development (see publications under Research output).
Dr. Wang is currently accepting PhD and Master’s students as well as undergraduate research students. Those interested please contact Dr. Wang by email (Xiaotai.Wang@xjtlu.edu.cn).
Research interests
Computational studies of efficient and sustainable catalysis for organic and materials synthesis, both independently and in collaboration with experimental groups
Synthesis and properties of functional materials: metal-organic frameworks (MOFs)
Experience
Postdoc, University of Utah, 1994.11-1996.4
Postdoc, Iowa State University, 1996.4-1997.7
Asst, Assoc, Full Professor, University of Colorado Denver, 1997-2022
Visiting Scholar, MIT, 2004
Visiting Professor, University of the Chinese Academy of Sciences, 2011-2012
Visiting Professor, Hoffmann Institute of Advanced Materials (Shenzhen), 2019-2021
Teaching
Advanced Inorganic Chemistry
Inorganic Applications of Group Theory
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
Education/Academic qualification
PhD, University of Virginia, 1995.1
MS program, University of Science and Technology of China, 1987-1990
BS, Hefei Normal University, 1987
Research areas
- Organometallic Chemistry
- Inorganic Chemistry
- Computational Chemistry
Keywords
- QD Chemistry
- Reaction Mechanisms
- Density Functional Theory (DFT ) Studies
- Catalyst Design
- Experiment-Theory Synergy
- Transition Metal Catalysis
- Earth-Abundant Metals (EAMs)
- Sustainable Catalysis with EAMs
- C-C Bond Formation
- C-Heteroatom Bond Formation
- C-H Bond Activation
- C-F Bond Activation
- Cross-Electrophile Coupling
Person Types
- Staff
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Collaborations and top research areas from the last five years
Projects
- 4 Active
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Sustainable Nickel Catalysis: Computational Study of Redox Coupling of C(sp3)-H Bonds with Aryl Halides
Wang, X. (PI)
1/09/24 → …
Project: Internal Research Project
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Sustainable Catalysis with Titanium: Mechanistic Study of Ti-Catalyzed Cyclopropanation of Carboxylic Compounds with Alkenes
Wang, X. (PI)
1/07/24 → 30/06/26
Project: Internal Research Project
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Computational Study of Sustainable Nickel Catalysis: Mechanisms of Carbon Radicals Formation and C(sp3)–C(sp3) Reductive Cross-Coupling Reactions
Wang, X. (PI)
1/09/23 → …
Project: Internal Research Project
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Suzhou Industrial Park High Quality Innovation Platform of Functional Molecular Materials and Devices
Yang, L. (PI), Liu, C. (Team member), Lu, Q. (Team member), Papadikis, K. (Team member), Choi, H. (Team member), Lin, Y. (Team member), Xue, X. (Team member), Huang, X. (Team member), Ding, M. (Team member), Wang, X. (Team member), Zhang, Q. (Team member), JIN, X. (Team member), Matziari, M. (Team member), Ding, L. (Team member), Li, D. (Team member), Dennis, J. (Team member), Dong, Q. (Team member), 张开周 (Team member), 由冬琦 (Team member) & 郜明文 (Team member)
1/09/23 → 30/08/26
Project: Governmental Research Project
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A Unified Approach to Chiral α-Aryl Ketones and Aldehydes via Ni-Catalyzed Asymmetric Reductive Cross-Coupling
Qiu, C., Liu, L., Zhang, K., Du, S., Chen, Y., Wang, X. & Gong, H., 8 May 2025, In: Journal of the American Chemical Society. 147, p. 17251–17259 9 p.Research output: Contribution to journal › Article › peer-review
2 Citations (Scopus) -
B2Pin2-Enabled Reductive Thioesterification of Aryl Triflates with Thiocarbonates
Shi, H., Wu, F., Zhu, W., Shen, H. C., Xu, S., Wang, X. & Gong, H., 18 Sept 2025, In: Chemical Communications. 4 p.Research output: Contribution to journal › Article › peer-review
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DFT Study of Nickel-Catalyzed Regio- and Enantioselective Hydroalkoxylation of 1,3-Dienes with Methanol: Inner-Sphere versus Outer-Sphere Mechanisms
Zhao, X., Xia, Y. & Wang, X., 10 Jul 2025, In: Organic Chemistry Frontiers.Research output: Contribution to journal › Article › peer-review
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Nickel-Catalyzed Asymmetric Reductive Arylation of α‑Amino-CF3 Acetates: A Strategy for the Enantioselective Synthesis of α‑Trifluoromethyl Amines Derivatives
Chen, X., Yang, Y., Li, S., Chen, T., Gong, H., Wang, X. & Huang, W., 7 Oct 2025, In: ACS Catalysis. 15, p. 17558−17567 10 p.Research output: Contribution to journal › Article › peer-review
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Nickel-Catalyzed Sila-Cycloaddition of Dichlorodisilanes: Selective Si–Cl Activation for Cyclic Disilanes and Enantioenriched Synthesis
Qi, L., Xu, S., Pang, X., Wu, Y.-K., Wang, X. & Shu, X.-Z., 27 Jun 2025, In: Angewandte Chemie - International Edition. 11 p., e202509961.Research output: Contribution to journal › Article › peer-review
3 Citations (Scopus)
Activities
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Mechanistic Insights into Ni-Catalyzed Reductive C(sp2)-C(sp3) Cross-Electrophile Coupling
Wang, X. (Speaker)
21 Sept 2025Activity: Talk or presentation › Presentation at conference/workshop/seminar
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Journal of the American Chemical Society (Journal)
Wang, X. (Reviewer)
3 Sept 2025Activity: Peer-review and editorial work of publications › Publication Peer-review
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Computational Study of Ni-Catalyzed C(sp2)-C(sp2) Cross-Electrophile Coupling Reactions
Wang, X. (Supervisor)
Sept 2025 → …Activity: Supervision › Master Dissertation Supervision
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Computational Study of Ni/Pd-Catalyzed Coupling and Other Reactions
Wang, X. (Supervisor)
Sept 2025 → …Activity: Supervision › Master Dissertation Supervision
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Journal of Organic Chemistry (Journal)
Wang, X. (Reviewer)
Aug 2025 → …Activity: Peer-review and editorial work of publications › Publication Peer-review