𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First principles molecular dynamics simulations of diopside (CaMgSi2O6) liquid to high pressure

✍ Scribed by Ni Sun; Lars Stixrude; Nico de Koker; Bijaya B. Karki

Book ID
116504488
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
746 KB
Volume
75
Category
Article
ISSN
0016-7037

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

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 πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 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

Ab initio molecular dynamics simulations
Ab initio molecular dynamics simulations of structural change in liquid Se30Te70 from low- to high-density phases
✍ Gang Zhao; Yue Zhao; Yubing Wang; Haifeng Mu πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 1021 KB

The temperature dependence of atomic and electronic structures in liquid Se 30 Te 70 is studied using ab initio molecular dynamics simulations. Our work verifies the structural change from low-to highdensity phases observed in experiments. Moreover, we show that the structure of low-density liquid i