1. M. Grätzel, Acc. Chem. Res., 2009, 42: 1788
2. S. H. Park, A. Roy, S. Beaupre, S. Cho, N. Coates, J. S. Moon, D. Moses, M. Leclerc, K. Lee, and A. J. Heeger, Nat. Photonics, 2009, 3: 297
3. For example, the very popular TIP3P model of water produces an OO distance of 2.75 Å and hydrogen bond angles of −4° and 158° in a water dimer, which are different from the corresponding values in first-principles calculations (2.95 Å, 5°, 125°) and experiment (2.98 Å, −1°, 123°). See S. Meng, Chapter 3, Ph.D. dissertation, Graduatue School of Chinese Academy of Sciences, Beijing, 2004
4. S. Meng, L. F. Xu, E. G. Wang, and S. W. Gao, Phys. Rev. Lett., 2002, 89: 176104
5. S. Meng, E. G. Wang, and S. W. Gao, Phys. Rev. B, 2004, 69: 195404