On a fokker-planck type approach to molecular dynamics in condensed phase

NMR chemical shifts as a tool to analyze

NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water

✍ Douglas R. Banyai; Tatiana Murakhtina; Daniel Sebastiani 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 139 KB

We present (1)H NMR chemical shift calculations of liquid water based on first principles molecular dynamics simulations under periodic boundary conditions. We focus on the impact of computational parameters on the structural and spectroscopic data, which is an important question for understanding h