๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Frequency dependence of the reorientational motion of OD bonds of deuterated methanol in liquid phase: A first principles molecular dynamics study

โœ Scribed by Yadav, Vivek Kumar; Chandra, Amalendu


Book ID
123232384
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
405 KB
Volume
182
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


NMR chemical shifts as a tool to analyze
โœ Douglas R. Banyai; Tatiana Murakhtina; Daniel Sebastiani ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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