Monte Carlo calculation of isotopic vapor pressure ratios for some water molecules

Quantum Monte Carlo calculations of bond

Quantum Monte Carlo calculations of bond dissociation energies for some nitro and amino molecules

✍ Hong Zhang; Xin-Lu Cheng; Simone Chiesa 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 82 KB

## Abstract Bond dissociation energies (BDEs) for some nitro or amino contained prototypical molecules in energetic materials are computed by fixed‐node diffusion quantum Monte Carlo method. The nodes are determined from a Slater determinant calculated within density functional theory at the B3LYP/