Research Interests

Mechanisms of photochemical reactions in gas phase and condense phase by electronic structure calculations and non-adiabatic dynamic simulations Development of quantum chemistry software packets Computational Materials Science

Representative papers

1. Liu, L.; Fang, W.-H.; Long, R.; Prezhdo, O. V. Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis, The journal of physical chemistry letters, 2018, 9, 1164.
2. Zhang, Z.; Liu, L.; Fang, W.-H.; Long, R.; Tokina, M. V.; Prezhdo, O. V. Plasmon-Mediated Electron Injection from Au Nanorods into MoS₂: Traditional versus Photoexcitation Mechanism, Chem, 2018, 4, 1112.
3. Liu, L.; Wang, Y.; Fang, Q., New insights into mechanistic photoisomerization of ethylene-bridged azobenzene from ab initio multiple spawning simulation, The Journal of chemical physics 2017, 146, 064308.
4. Long, R.; Guo, M.; Liu, L. H.; Fang, W. H., Nonradiative Relaxation of Photoexcited Black Phosphorus Is Reduced by Stacking with MoS2: A Time Domain ab Initio Study, J. Phys. Chem. Lett. 2016, 7, 1830.
5. Liu, L.; Liu, J.; Martinez, T. J., Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base, The Journal of Physical Chemistry B 2016, 120, 1940.
6. Liu, L.; Fang, W.-H., New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation, The Journal of Chemical Physics 2016, 144, 144317.
7. Xie, B.; Liu, L.; Cui, G.; Fang, W.-H.; Cao, J.; Feng, W.; Li, X.-Q., Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N2CO photodissociation, The Journal of chemical physics 2015, 143, 194107.
8. Liu, L.; Cui, G.; Fang, W.-H., Excited States and Photochemistry of Chromophores in the Photoactive Proteins Explored by the Combined Quantum Mechanical and Molecular Mechanical Calculations, Advances in protein chemistry and structural biology 2015, 100, 255.
9. Liu, L.; Xia, S.; Fang, W.-H., Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation, J. Phys. Chem. A 2014, 118, 8977.
10. Liu, L.; Yuan, S.; Fang, W.-H.; Zhang, Y., Probing Highly Efficient Photoisomerization of a Bridged Azobenzene by a Combination of CASPT2//CASSCF Calculation with Semiclassical Dynamics Simulation, J. Phys. Chem. A 2011, 115, 10027.