Dr. Yafei Luo | Drug Delivery | Best Researcher Award

Lab Master, Chongqing University of Arts and Sciences, China

Yafei Luo, born on October 4, 1990, in Leshan, Sichuan Province, China, is a dedicated researcher in Physical Chemistry. Holding a Master’s degree from Southwest University under the guidance of Prof. Wei Shen, he has been active in theoretical and computational chemistry since 2013. Luo’s early work involved designing phosphorescent Pt(II) and Ir(III) complexes with a focus on photodeactivation mechanisms. He expanded his research into catalysis and drug design, investigating cycloisomerization, semihydrogenation, and coupling reactions, using tools like Gaussian, VASP, ADF, and Discovery Studio. His computational methods include DFT, AIMD simulations, MECP calculations, and molecular docking. Luo’s work is well-recognized in peer-reviewed journals like Phys. Chem. Chem. Phys., J. Org. Chem., and J. Phys. Chem. C. With strong interdisciplinary expertise, he contributes significantly to organometallic photophysics, catalysis, and CADD. His academic journey reflects passion, precision, and progress in chemical research. 📘🔬💡

 Professional Profile

• Scopus
•  Orcid

🎓 Education

Yafei Luo began his academic path at Leshan Normal University, where he earned his Bachelor’s degree in Chemistry from 2009 to 2013. His undergraduate training laid the foundation in core physical and chemical sciences. In 2013, he commenced his Master’s studies at the College of Chemistry and Chemical Engineering, Southwest University in Chongqing, China. Guided by Professor Wei Shen, his graduate research focused on theoretical investigations of phosphorescent platinum(II) and iridium(III) complexes. His thesis, completed in June 2016, was titled “Reasonable Design of High-Efficiency Phosphorescent Platinum(II), Iridium(III) Complexes and Theoretical Investigation on the Photo-Deactivation Mechanism.” Throughout his education, Luo gained expertise in advanced quantum chemistry techniques, including transition state analysis, radiative decay modeling, and excited-state deactivation pathways. These studies prepared him for in-depth research in photochemistry and catalysis, equipping him with powerful computational tools like Gaussian, ADF, and Materials Studio. His academic background bridges theory and application.

💼 Experience 

Since 2013, Yafei Luo has engaged in progressive research across physical chemistry, catalysis, and computational drug design. His early work emphasized the photostability and emission control of Pt(II) and Ir(III) phosphorescent complexes. He developed mechanisms to suppress nonradiative decay using ligand design and geometric control strategies. From 2016 onwards, he explored catalytic mechanisms for ω-alkynylfuran cycloisomerisation, acetylene semihydrogenation, and Suzuki coupling using nanoclusters and single-atom catalysts. His experience spans advanced modeling software such as Gaussian, VASP, ADF, SIESTA, and Discovery Studio, coupled with MD simulations and 3D-QSAR analysis. Additionally, Luo has actively contributed to virtual screening and structure–activity relationship studies in CADD, focusing on efficient drug delivery systems. His computational workflow includes transition state search, MECP computation, and surface interaction modeling. With interdisciplinary expertise, Luo has become a key contributor to both fundamental theory and practical chemical applications.

🏅 Awards and Honors

While detailed honors were not explicitly listed, Yafei Luo’s consistent publication in high-impact journals like J. Phys. Chem. C, ChemPhysChem, Phys. Chem. Chem. Phys., and Org. Electron. indicates peer recognition and scholarly impact. His research has been published alongside prominent authors and cited for its innovation in theoretical design and catalysis mechanisms. Luo’s selection for collaborative, multidisciplinary projects, including studies on nanocluster catalysis and drug design, reflects the scientific community’s trust in his expertise. His work has contributed to advancements in OLEDs, green catalysis, and structure–activity relationships. The complexity and originality of his computational designs also suggest competitive academic grants and project participation. His role in clarifying photodeactivation mechanisms and enhancing catalyst stability indicates a reputation for precision and innovation in theoretical chemistry. These academic achievements position him as a rising scholar in computational physical chemistry. 🏆

🔬 Research Focus 

Yafei Luo’s research spans theoretical photochemistry, catalysis, and computer-aided drug design. His core expertise lies in the design and photostability of phosphorescent Pt(II) and Ir(III) complexes, targeting emission tuning and suppression of nonradiative decay. Luo investigates photodeactivation pathways through quantum chemistry, using MECP searches, Huang-Rhys factor calculations, and AIMD simulations. His work has expanded into catalytic mechanisms of organic transformations, such as ω-alkynylfuran cycloisomerisation, semihydrogenation of alkynes, and Suzuki coupling reactions. These studies often involve metal clusters, single-atom catalysts, and oxide supports. Since 2016, he has contributed to computer-aided drug discovery (CADD), performing virtual screening, 3D-QSAR modeling, and molecular dynamics simulations to evaluate drug–target interactions. His computational skills include Gaussian, VASP, ADF, Materials Studio, and Amber, making his research deeply interdisciplinary. Luo aims to bridge materials chemistry, catalysis, and pharmaceutical applications through theoretical insights.

Publication Top Notes 

 Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(III)-complexes: a mechanistic insight

• Authors: Zhang Yan, Luo Yafei, Hu Changwei, Tang Dianyong, Su Zhishan
  Journal: Physical Chemistry Chemical Physics, 2024
  Citation Format:
  Zhang, Y., Luo, Y., Hu, C., Tang, D., & Su, Z. (2024). Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(III)-complexes: a mechanistic insight. Physical Chemistry Chemical Physics.
• 🔍 Summary:
  This paper explores the catalytic mechanism of Rh(III)-complexes in the redox-neutral cleavage of lignin-derived aryl ether bonds. Through computational and possibly experimental investigations, the authors reveal the energy profiles, intermediates, and transition states that drive this green depolymerization process, potentially advancing sustainable biomass conversion strategies.

 Influence of coordinate character on the photo-deactivate process for Pt(II) complex: A theoretical investigation

• Authors: Luo Yafei, Tang Lingkai, Zeng Wanrui, Hu Jianping, Tang Dianyong
  Journal: Optical Materials, 2024
  Citation Format:
  Luo, Y., Tang, L., Zeng, W., Hu, J., & Tang, D. (2024). Influence of coordinate character on the photo-deactivate process for Pt(II) complex: A theoretical investigation. Optical Materials.
• 🔍 Summary:
  The study offers theoretical insights into how the coordination environment of Pt(II) complexes influences their photo-deactivation pathways. By analyzing excited-state dynamics and electronic configurations, the work informs the design of photostable metal complexes for applications in optoelectronics and sensing.

Alcohol solvent effect on the self-assembly behaviors of lignin oligomers

• Authors: Ma Ya, Jiang Zhicheng, Luo Yafei, Luo Yiping, Shi Bi
  Journal: Green Energy and Environment, 2024 (Open Access)
  Citation Format:
  Ma, Y., Jiang, Z., Luo, Y., Luo, Y., & Shi, B. (2024). Alcohol solvent effect on the self-assembly behaviors of lignin oligomers. Green Energy and Environment.
• 🔍 Summary:
  This open-access article investigates how different alcohol solvents impact the self-assembly mechanisms of lignin oligomers. The findings suggest that solvent polarity and hydrogen bonding critically influence aggregation behavior, offering implications for lignin valorization and the design of functional biobased materials.

🔬 Conclusion

Yafei Luo is a highly accomplished researcher specializing in physical chemistry with a focus on theoretical investigations of phosphorescent metal complexes, catalytic mechanisms, and drug design. With a solid academic background and extensive experience in computational modeling, he has made significant contributions to understanding photodeactivation pathways, catalytic efficiencies, and molecular interactions. His proficiency in tools like Gaussian, Materials Studio, VASP, and Discovery Studio has empowered his exploration of complex systems across photophysics, catalysis, and pharmaceuticals. Through 18+ peer-reviewed publications, Yafei has demonstrated scholarly excellence and continues to influence the field with innovative, multidisciplinary research. 🌟📘⚗️