Prof. Liu, a Cheung Kong Scholar since 2001, has been developing relativistic quantum mechanical theories and methods for the chemistry and physics of systems containing heavy elements, including several relativistic many-electron Hamiltonians (effective QED, Q4C, X2C, and sf-X2C+sd-DKHn), several variants of 4C/X2C NMR/NSR theories, relativistic/spin-adapted open-shell/linear-scaling TD-DFT, as well as a general framework for relativistic explicitly correlated methods.

Currently his group is developing new wavefunction-based methods for strongly correlated electrons under the scenario of "static-dynamic-static", fragment-based low-order scaling non-relativistic and relativistic explicitly correlated methods, as well as solid state NMR. The in-house BDF (Beijing Density Functional) suit of program packages serves as the platform for the developments.

• Fellow of Asia-Pacific Association of Theoretical and Computational Chemists (2017)
• Fukui Medal of Asia-Pacific Association of Theoretical and Computational Chemists (2017)
• Elected member of International Academy of Quantum Molecular Science (2014)
• Friedrich Wilhelm Bessel Research Award of Alexander von Humboldt Foundation (2007)
• Annual Medal of International Academy of Quantum Molecular Science (2006)
• Pople Medal of Asia-Pacific Association of Theoretical and Computational Chemists (2006)
• Outstanding Young Scientist Award of National Natural Science Foundation of China (2006)
• Cheung Kong Scholarship, State Education Ministry of China (2001)
• QSCP Promising Scientist Prize of CMOA (2001)

• Scientific board member of Asia-Pacific Association of Theoretical and Computational Chemists (2007-)
• Advisory editor, Journal of Theoretical and Computational Chemistry (2007-)
• Editorial board member, Interdisciplinary Sciences: Computational Life Sciences (2009-)
• Editorial board member, Acta Physico-Chimica Sinica (2009-)
• Editorial Board member, Chemical Physics (2010-)
• Editorial board member, Molecular Physics (2013-2016)
• Advisory Editorial Board member, International Journal of Quantum Chemistry (2013-)
• Editor, Molecular Physics (2016-)

• Handbook of Relativistic Quantum Chemistry, ed. by W. Liu (Springer-Verlag, 2016)
• Chemical Physics, Vol. 395, 2012, ed. by W. Liu (Elsvier, special issue for REHE-2010)
• Chemical Physics, Vol. 401, 2012, ed. by W. Klopper, W. Liu and S. Pal (Elsvier, special issue in honor of Prof. Debashis Mukherjee)
• Journal of Theoretical and Computational Chemistry, Vol. 5, 2006, ed. by W. Liu and L. Li (World Scientific, special issue in honor of Prof. Guangxian Xu)