His computational research has focused on physics and chemistry of water surface/interface, confined fluid in nanopores, wetting/dewetting on nanostructured surfaces, thermodynamics and phase transitions of water/ice/ice hydrate, structural evolution of nanoclusters, heterogeneous catalysis, and physical properties of low-dimensional materials and perovskites.

As of Sep 2024, he has published 710 scientific papers in refereed journals (including 7 in Nature/Science; 20 in Nature X/Science Advances; 26 in PNAS; 72 in JACS; 19 in Angewandte; 45 in ACS Nano/Nano Letters; 24 in AM/AENM/AFM/AS; 9 in PRL/PRX; 9 in Materials/Nanoscale Horizons; 3 in Joule/Chem) with Google Scholar h-index of 121 and citations of 57,000+; Web of Science h-index of 108 and citations of 48,000+. Among these publications, 11 were featured in ACS Chemical & Engineering News, 4 featured in RSC Chemistry World, and 33 were highlighted as journal cover.