Contact: shi.li@tamu.edu
Department of Chemistry
Texas A&M University
College Station, TX 77843-3255
LinkedIn ResearchGate Google Scholar
Employment:
2020 – present, Postdoctoral Researcher, Texas A&M University
Education:
Ph.D. Chemistry, University of Kentucky, 2020
M.S. Biochemistry, Tianjin University, 2010
B.S. Pharmacy, Tianjin University, 2006
Research interests:
My research interests focus on the developing multi-scale models/methods to investigate the structure–processing–function relationships of functional materials, such as organic semiconductors (OSC) or metal organic frameworks (MOF). In particular, apply molecular dynamics (MD), density functional theory (DFT) methods and machine learning model to establish physicochemical relationships among molecular structure, processing, solid-state packing, and the resulting material properties.
Publications:
- Sean M. Ryno, Ramin Noruzi, Chamikara Karunasena, Balaji Sesha Sarath Pokuri, Shi Li, Baskar Ganapathysubramanian, Chad Risko, Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization. Molecular Systems Design & Engineering 2022. https://doi.org/10.1039/D1ME00157D
- Chamikara Karunasena, Shi Li, Michael Heifner, Sean Ryno, Chad Risko, Reconsidering the Roles of Noncovalent Intramolecular “Locks” in π-Conjugated Molecules. Chemistry of Materials. 2021, 33, 23, 9139–9151. https://doi.org/10.1021/acs.chemmater.1c02335
- Saadia Chaudhry, Yukun Wu, Zhiqiang Cao, Shi Li, Jodie Canada, Xiaodan Gu, Chad Risko, Jianguo Mei, Evolution of Chain Dynamics and Oxidation States with Increasing Chain Length for a Donor-Acceptor Conjugated Oligomer Series, Macromolecules. 2021, 54, 17, 8207–8219. https://doi.org/10.1021/acs.macromol.1c00963
- Shi Li, Balaji Sesha Sarath Pokur, Sean M. Ryno, Asare Nkansah, Camron De’vine, Baskar Ganapathysubramanian and Chad Risko. Determination of the Free Energies of Mixing of Organic Solutions through a Combined Molecular Dynamics and Bayesian Statistics Approach. Journal of Chemical Information and Modeling (2020) 60, 3, 1424–1431. https://doi.org/10.1021/acs.jcim.9b01113
- José María Andres Castan, Laura Abad Galán, Shi Li, Clément Dalinot, Pablo Simon Marques, Magali Allain, Chad Risko, Cyrille Monnereau, Olivier Maury, Philippe Blanchard and Clement Cabanetos. Nitration of the Benzothioxanthene: Towards a New Class of Dyes with Versatile Photophyscial Properties. New Journal of Chemistry (2020) 44, 900-905 DOI: 10.1039/C9NJ05804D
- Shi Li, Sean M. Ryno, Chad Risko. Exploring Thermal Transitions in Anthradithiophene-based Organic Semiconductors to Reveal Structure-Packing Relationships. Journal of Material Chemistry C (2018) 6, 10924-10934. DOI: 10.1039/C8TC03976C
- Abby-Jo Payne, Nicole A. Rice, Seth M. McAfee, Shi Li, Pierre Josse, Clément Cabanetos, Chad Risko, Benoît H. Lessard, Gregory C. Welch. Donor or Acceptor? How Selection of the Rylene Imide End Cap Impacts the Polarity of π-Conjugated Molecules for Organic Electronics. ACS Applied Energy Materials (2018) 1, 9, 4906-4916. DOI: 10.1021/acsaem.8b00929
- Pierre Josse, Shi Li, Sergey Dayneko, Damien Joly, Antoine Labrunie, Sylvie Dabos-Seignon, Magali Allain, Benjamin Siegler, Renaud Demadrille, Gregory C. Welch, Chad Risko, Philippe Blanchard and Clément Cabanetos. Bromination of the Benzothioxanthene Bloc: Toward New π-conjugated Systems for Organic Electronic Applications. Journal of Material Chemistry C (2018) 6, 761-766. DOI: 10.1039/C7TC05245F
- Abby-Jo Payne, Shi Li, Sergey V. Dayneko, Chad Risko and Gregory C. Welch. An Unsymmetrical Non-Fullerene Acceptor: Synthesis via Direct Heteroarylation, Self-assembly, and Utility as a Low Energy Absorber in Organic Photovoltaic Cells. Chemical Communications (2017) 53, 10168-10171. DOI: 10.1039/C7CC90360J