Dr. Liyan Ni | Shandong Technology and Business University | China
Liyan Ni is a theoretical and computational chemist specializing in quantum dynamics, molecular simulations, and symplectic geometry algorithms. His research focuses on the quantum dynamics of chemical reactions, including isotope effects in OH/OD + CH3 systems and nucleophilic substitution reactions such as F– + CH3I → FCH3 + I–. He has made significant contributions to discrete symplectic dynamics, exploring non-unique Hamiltonians, velocity-position algorithm relations, and enhanced sampling methods for free energy calculations.
Ni is experienced in developing and implementing high-performance parallel algorithms for molecular dynamics and quantum/classical hybrid simulations. He has expertise in quantum chemistry software (Gaussian, ORCA) and molecular dynamics packages (GROMACS, AMBER), applying these tools to study charged interfacial systems, aqueous solutions, and reaction mechanisms.
His work integrates analytical theory with computational methods, aiming to improve the accuracy and efficiency of molecular simulations. He has contributed to several national-level projects funded by the National Natural Science Foundation of China, focusing on time-dependent hybrid quantum/classical dynamics and statistical mechanics of interfacial water systems.
Ni’s research outputs include multiple publications in Molecular Physics and Journal of Chemical Physics, addressing topics such as symplectic integrators, conserved quantities in nonlinear systems, and reduced-dimensional quantum dynamics. He has presented his work internationally at conferences like ISTCP and ACS.
Featured Publications
Ni, L., Qiao, X., & Wang, D. (2025). Reduced-dimensional quantum dynamic study of the F⁻ + CH₃I → FCH₃ + I⁻ system. Molecular Physics.
Ni, L., & Hu, Z. (2024). On the relation between the velocity- and position-Verlet integrators. The Journal of Chemical Physics.
Ni, L., Zhao, Y., & Hu, Z. (2024). Non-unique Hamiltonians for discrete symplectic dynamics. The Journal of Chemical Physics.
Ni, L., Xin, X., Wang, Y., & Wang, D. (2020). Quantum dynamics study of isotope effects of the OD/OH + CH₃ reactions. Molecular Physics,