12 Most Important Career Findings & Predictions
  1. The first metal cage molecules in nature (PNAS, 2006) [experimentally confirmed, 2006]
  2. The first 2D ice -- Bilayer Ice I - (the "Nebraska Ice") (PRL, 1997; Nature, 2000; PNAS, 2019; Nature, 2020) [experimentally confirmed, 2009, 2020]
  3. The first single-walled ice nanotubes - 1D Ice I, II, III (Nature, 2001) [experimentally confirmed, 2002, 2005, 2006]
  4. Prediction of helical "DNA-ice" (PNAS, 2006); prediction of a "missing" bulk ice phase (high-density ferroelectric ice χ) in the state-of-the-art phase diagram of water (Nature Communications, 2019); prediction of ultra-low density porous ices (EMT, FAU) and WOF ices in the negative pressure region of water phase diagram (PNAS, 2019; PNAS, 2021)
  5. A grand unified model for ligand-covered gold clusters (Nature Communications, 2016; Acc. Chem. Res., 2018)
  6. Development of a universal principle for design of cost-effective single-metal-atom electrocatalysts (Nature Catalysis, 2018)
  7. Prediction of existence of low-density and high-density liquid water inside isolated carbon nanotube at 280 K (PNAS, 2017) and inside nano-slit (PNAS, 2018)
  8. Prediction of the first 2D ice clathrate, polymorphism of 2D bilayer ice (PNAS, 2010; PNAS 2012, PNAS 2018), and unexpected phase behavior of 2D NaCl solution (Nature Communications, 2021)
  9. A new amino-acid hydrophobicity scale based on contact angle of water nanodroplet (PNAS, 2016) (Wikipedia); prediction of the "topological wetting states" for water droplets on superhydrophilic surfaces with closed loop structures (JACS, 2020)
  10. Prediction of two lead-free all-inorganic perovskites for solar cells (CsGe0.5Sn0.5I3; JACS, 2017); (Cs2TiI6; ACS Energy Lett., 2018) [experimentally confirmed; Patent Publication (WO 2019/067900 A1) ]
  11. Prediction of 2D χ3-borophene (ACS Nano, 2012) [experimentally confirmed, 2016]; a new 2D monolayer TiS3 with a direct band gap (~1 eV) (Angewandte, 2015) [experimentally confirmed, 2015, 2016]; 2D graphene nanobuds (Nano Letters, 2009); 2D phosphorene polymorphs, 2D ferroelectric, ferroelastic & multiferroic materials (Nano Letters, 2015, 2016, 2016); 2D semiconductors: Al2C, CaP3, P3Cl2 (J. Phys. Chem. Lett., 2016, 2018); GeP3, AuGaS2 (ACS Appl. Mater. Interface, 2018); CuS2 (Nanoscale Horizons, 2019); 2D Perovskites (Adv. Energy Mater., 2017)
  12. Prediction of the first planar pentacoordinate carbon species CAl5+ as the global minimum (JACS, 2008) (Texas Carbon)