All Stories

  1. Predicting properties of periodic systems from cluster data: A case study of liquid water
  2. Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr)
  3. Free energy reaction root mapping of alanine tripeptide in water
  4. Carbonylation of alkyl halides with [Fe(CO)3(NO)]−: in silico identification of a common intermediate
  5. An algorithm to find minimum free-energy paths using umbrella integration
  6. Umbrella integration with higher-order correction terms
  7. Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature
  8. An embedded cluster study of the formation of water on interstellar dust grains