Monte Carlo simulation studies on the validity of the Gram-Charlier calculations of velocity distributions of Na+ swarm in neon gas

DFT study and Monte Carlo simulation on

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

✍ Ying Xue; Chan Kyung Kim; Yong Guo; Dai Qian Xie; Guo Sen Yan 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 553 KB

## Abstract Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2‐amino‐2‐oxazoline, 2‐amino‐2‐thiazoline, and 2‐amino‐2‐imidazoline in the gas phase and in water. Two react